----------------------------------------------------------------------
ePolyScat Version E
----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test15
#
# electron scattering from N2 molden SCF, DCS calculation
#
  LMax   15     # maximum l to be used for wave functions
  LMaxA  12     # maximum l included at large r
  MMax 3        # maximum m about unique axes at high l
  RMax   12.0    # maximum R in inner grid
  EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0         # charge, formula type
  FegeEng 13.0   # Energy correction (in eV) used in the fege potential
  ScatContSym 'SG'  # Scattering symmetry
  LMaxK    4     # Maximum l in the K matirx
  ScatEng 3.0 4.0 5.0 6.0
Convert '/home/lucchese/ePolyScatE/tests/test15.molden' 'molden'
GetBlms
ExpOrb
GetPot
FileName 'MatrixElements' 'test15se.dat' 'REWIND'
GrnType 1
  ScatContSym 'SG'  # Scattering symmetry
Scat
GrnType 0
  ScatContSym 'SU'  # Scattering symmetry
Scat
  ScatContSym 'PG'  # Scattering symmetry
Scat
  ScatContSym 'PU'  # Scattering symmetry
Scat
  ScatContSym 'DG'  # Scattering symmetry
Scat
  ScatContSym 'DU'  # Scattering symmetry
Scat
  ScatContSym 'FG'  # Scattering symmetry
Scat
  ScatContSym 'FU'  # Scattering symmetry
Scat
  ScatContSym 'GG'  # Scattering symmetry
Scat
  ScatContSym 'GU'  # Scattering symmetry
Scat
  ScatContSym 'A2G' # Scattering symmetry
Scat
  ScatContSym 'A2U' # Scattering symmetry
Scat
  ScatContSym 'B1G' # Scattering symmetry
Scat
  ScatContSym 'B1U' # Scattering symmetry
Scat
  ScatContSym 'B2G' # Scattering symmetry
Scat
  ScatContSym 'B2U' # Scattering symmetry
Scat
FileName 'MatrixElements' 'test15loc.dat' 'REWIND'
  LMaxK 10           # do higher partial wave with just the local potential
  IterMax -1
  ScatContSym 'SG'  # Scattering symmetry
Scat
  ScatContSym 'SU'  # Scattering symmetry
Scat
  ScatContSym 'PG'  # Scattering symmetry
Scat
  ScatContSym 'PU'  # Scattering symmetry
Scat
  ScatContSym 'DG'  # Scattering symmetry
Scat
  ScatContSym 'DU'  # Scattering symmetry
Scat
  ScatContSym 'FG'  # Scattering symmetry
Scat
  ScatContSym 'FU'  # Scattering symmetry
Scat
  ScatContSym 'GG'  # Scattering symmetry
Scat
  ScatContSym 'GU'  # Scattering symmetry
Scat
  ScatContSym 'A2G' # Scattering symmetry
Scat
  ScatContSym 'A2U' # Scattering symmetry
Scat
  ScatContSym 'B1G' # Scattering symmetry
Scat
  ScatContSym 'B1U' # Scattering symmetry
Scat
  ScatContSym 'B2G' # Scattering symmetry
Scat
  ScatContSym 'B2U' # Scattering symmetry
Scat
MatrixElementsCollect 'test15loc.dat'
MatrixElementsCombine 'test15se.dat'
TotalCrossSection
EDCS
+ End of input reached
+ Data Record LMax - 15
+ Data Record LMaxA - 12
+ Data Record MMax - 3
+ Data Record RMax - 12.0
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record FegeEng - 13.0
+ Data Record ScatContSym - 'SG'
+ Data Record LMaxK - 4
+ Data Record ScatEng - 3.0 4.0 5.0 6.0

+ Command Convert
+ '/home/lucchese/ePolyScatE/tests/test15.molden' 'molden'

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

 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
Convert from Angstroms to Bohr radii
Found    110 basis functions
Selecting orbitals
Number of orbitals selected is     7
Selecting    1   1 Ene =     -15.6842 Spin =Alpha Occup =   2.000000
Selecting    2   2 Ene =     -15.6806 Spin =Alpha Occup =   2.000000
Selecting    3   3 Ene =      -1.4752 Spin =Alpha Occup =   2.000000
Selecting    4   4 Ene =      -0.7786 Spin =Alpha Occup =   2.000000
Selecting    5   5 Ene =      -0.6350 Spin =Alpha Occup =   2.000000
Selecting    6   6 Ene =      -0.6161 Spin =Alpha Occup =   2.000000
Selecting    7   7 Ene =      -0.6161 Spin =Alpha Occup =   2.000000

Atoms found    2
Z =  7 r =   0.0000000000   0.0000000000  -1.0336801953
Z =  7 r =   0.0000000000   0.0000000000   1.0336801953

+ 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 =         0.1118  Delta time =         0.1118 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000   7  1.03368   7  1.03368
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
Determineing angular grid in GetAxMax  LmAx =   15  LMaxA =   12  LMaxAb =   30
For axis     1  mvals:
  0  1  2  3  4  5  6  7  8  9 10 11 12  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

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

Point group is DAh
LMax = =   15
 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         10       1  1  1  1  1  1  1
 A2G       1         2          2       1 -1 -1  1  1 -1 -1
 B1G       1         3          4      -1  1 -1  1 -1  1 -1
 B2G       1         4          4      -1 -1  1  1 -1 -1  1
 PG        1         5         10      -1 -1  1  1 -1 -1  1
 PG        2         6         10      -1  1 -1  1 -1  1 -1
 DG        1         7         11       1 -1 -1  1  1 -1 -1
 DG        2         8         11       1  1  1  1  1  1  1
 FG        1         9          9      -1 -1  1  1 -1 -1  1
 FG        2        10          9      -1  1 -1  1 -1  1 -1
 GG        1        11          9       1 -1 -1  1  1 -1 -1
 GG        2        12          9       1  1  1  1  1  1  1
 SU        1        13          9       1 -1 -1 -1 -1  1  1
 A2U       1        14          1       1  1  1 -1 -1 -1 -1
 B1U       1        15          4      -1 -1  1 -1  1  1 -1
 B2U       1        16          4      -1  1 -1 -1  1 -1  1
 PU        1        17         11      -1 -1  1 -1  1  1 -1
 PU        2        18         11      -1  1 -1 -1  1 -1  1
 DU        1        19          9       1 -1 -1 -1 -1  1  1
 DU        2        20          9       1  1  1 -1 -1 -1 -1
 FU        1        21         10      -1 -1  1 -1  1  1 -1
 FU        2        22         10      -1  1 -1 -1  1 -1  1
 GU        1        23          7       1 -1 -1 -1 -1  1  1
 GU        2        24          7       1  1  1 -1 -1 -1 -1
Time Now =         2.5016  Delta time =         2.3898 End SymGen

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

Point group is D2h
LMax = =   30
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  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        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1 -1  1  1 -1 -1  1
 B3G       1         4        120      -1  1 -1  1 -1  1 -1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1 -1  1 -1  1  1 -1
 B3U       1         8        120      -1  1 -1 -1  1 -1  1
Time Now =         7.2879  Delta time =         4.7863 End SymGen

+ Command ExpOrb
+

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

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
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.03368  Alpha Max = 0.11420E+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    0.90189E-02     0.76113
    4    8    80    0.71311E-02     0.81818
    5    8    88    0.56384E-02     0.86329
    6    8    96    0.44582E-02     0.89895
    7    8   104    0.35250E-02     0.92715
    8    8   112    0.27872E-02     0.94945
    9    8   120    0.22038E-02     0.96708
   10    8   128    0.17425E-02     0.98102
   11    8   136    0.13778E-02     0.99204
   12    8   144    0.10894E-02     1.00076
   13    8   152    0.86135E-03     1.00765
   14    8   160    0.68106E-03     1.01310
   15    8   168    0.53850E-03     1.01741
   16    8   176    0.42579E-03     1.02081
   17    8   184    0.33666E-03     1.02351
   18    8   192    0.26619E-03     1.02564
   19    8   200    0.21047E-03     1.02732
   20    8   208    0.16642E-03     1.02865
   21    8   216    0.13158E-03     1.02970
   22    8   224    0.10404E-03     1.03054
   23   24   248    0.98638E-04     1.03290
   24    8   256    0.97100E-04     1.03368
   25   32   288    0.98638E-04     1.03684
   26    8   296    0.10521E-03     1.03768
   27    8   304    0.13327E-03     1.03874
   28    8   312    0.16881E-03     1.04009
   29    8   320    0.21383E-03     1.04181
   30    8   328    0.27085E-03     1.04397
   31    8   336    0.34307E-03     1.04672
   32    8   344    0.43456E-03     1.05019
   33    8   352    0.55044E-03     1.05460
   34    8   360    0.69723E-03     1.06017
   35    8   368    0.88315E-03     1.06724
   36    8   376    0.11187E-02     1.07619
   37    8   384    0.14170E-02     1.08752
   38    8   392    0.17948E-02     1.10188
   39    8   400    0.22734E-02     1.12007
   40    8   408    0.28797E-02     1.14311
   41    8   416    0.36476E-02     1.17229
   42    8   424    0.46203E-02     1.20925
   43    8   432    0.58524E-02     1.25607
   44    8   440    0.74130E-02     1.31538
   45    8   448    0.93899E-02     1.39049
   46    8   456    0.11894E-01     1.48565
   47   64   520    0.13657E-01     2.35967
   48   64   584    0.13657E-01     3.23370
   49   64   648    0.13657E-01     4.10772
   50   64   712    0.13657E-01     4.98175
   51   64   776    0.13657E-01     5.85577
   52   64   840    0.13657E-01     6.72980
   53   64   904    0.13657E-01     7.60382
   54   64   968    0.13657E-01     8.47785
   55   64  1032    0.13657E-01     9.35187
   56   64  1096    0.13657E-01    10.22590
   57   64  1160    0.13657E-01    11.09992
   58   64  1224    0.13657E-01    11.97395
   59    8  1232    0.32567E-02    12.00000
Time Now =         7.2888  Delta time =         0.0009 End GenGrid

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

Maximum scattering l (lmax) =   15
Maximum scattering m (mmaxs) =   15
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =   30
Maximum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-05 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   12
 Actual value of lmasym found =     12
Number of regions of the same l expansion (NAngReg) =    5
Angular regions
    1 L =    2  from (    1)         0.01054  to (    7)         0.07379
    2 L =    3  from (    8)         0.08433  to (   15)         0.15811
    3 L =    8  from (   16)         0.16865  to (   39)         0.41424
    4 L =   15  from (   40)         0.42523  to ( 1224)        11.97395
    5 L =   12  from ( 1225)        11.97720  to ( 1232)        12.00000

For analytic integrations ntheta =     16  nphi =     16
For numerical integrations ntheti =     32 nphii =     32
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     112
Proc id =    1  Last grid point =     192
Proc id =    2  Last grid point =     272
Proc id =    3  Last grid point =     352
Proc id =    4  Last grid point =     432
Proc id =    5  Last grid point =     512
Proc id =    6  Last grid point =     584
Proc id =    7  Last grid point =     656
Proc id =    8  Last grid point =     728
Proc id =    9  Last grid point =     800
Proc id =   10  Last grid point =     872
Proc id =   11  Last grid point =     944
Proc id =   12  Last grid point =    1016
Proc id =   13  Last grid point =    1088
Proc id =   14  Last grid point =    1160
Proc id =   15  Last grid point =    1232
Time Now =         7.4268  Delta time =         0.1380 End AngGCt

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


 R of maximum density
     1  SG    1 at max irg =   39  r =   1.04009
     2  SU    1 at max irg =   39  r =   1.04009
     3  SG    1 at max irg =   32  r =   1.03368
     4  SU    1 at max irg =   59  r =   1.70415
     5  SG    1 at max irg =   60  r =   1.81340
     6  PU    1 at max irg =   55  r =   1.31538
     7  PU    2 at max irg =   55  r =   1.31538

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
Time Now =         8.1270  Delta time =         0.7002 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =    6
Orbital     1 of  SG    1 symmetry normalization integral =  0.98788419
Orbital     2 of  SU    1 symmetry normalization integral =  0.99051998
Orbital     3 of  SG    1 symmetry normalization integral =  0.99928696
Orbital     4 of  SU    1 symmetry normalization integral =  0.99958574
Orbital     5 of  SG    1 symmetry normalization integral =  0.99994442
Orbital     6 of  PU    1 symmetry normalization integral =  0.99999093
Time Now =         9.8118  Delta time =         1.6848 End ExpOrb

+ Command GetPot
+

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

Total density =     14.00000000
Time Now =         9.8225  Delta time =         0.0107 End Den

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

 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
Time Now =         9.8722  Delta time =         0.0497 Electronic part
Time Now =         9.8745  Delta time =         0.0023 End StPot

+ Command FileName
+ 'MatrixElements' 'test15se.dat' 'REWIND'
Opening file test15se.dat at position REWIND
+ Data Record GrnType - 1
+ Data Record ScatContSym - 'SG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =         9.9257  Delta time =         0.0512 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
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =         9.9268  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =     14.14201023 angs^2  rmsk=     0.31378239
Iter =   2 c.s. =     12.46747549 angs^2  rmsk=     0.04716732
Iter =   3 c.s. =     12.15636584 angs^2  rmsk=     0.00860356
Iter =   4 c.s. =     12.14311076 angs^2  rmsk=     0.00034401
Iter =   5 c.s. =     12.14300863 angs^2  rmsk=     0.00000188
Iter =   6 c.s. =     12.14300811 angs^2  rmsk=     0.00000001
Iter =   7 c.s. =     12.14300811 angs^2  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.41638053E+00, 0.74233989E+00) (-0.64879336E-01, 0.11698651E+00)
  (-0.32279207E-03, 0.18437825E-02)
     ROW  2
  (-0.64879290E-01, 0.11698636E+00) (-0.14864065E-01, 0.18478926E-01)
  (-0.46100611E-02, 0.33832910E-03)
     ROW  3
  (-0.32279212E-03, 0.18437802E-02) (-0.46100609E-02, 0.33832906E-03)
  (-0.58201050E-02, 0.62363544E-04)
 eigenphases
 -0.1059739E+01 -0.9771704E-02 -0.6872631E-03
 eigenphase sum-0.107020E+01  scattering length=   3.89269
 eps+pi 0.207139E+01  eps+2*pi 0.521299E+01

Iter =   7 c.s. =     12.14300811 angs^2  rmsk=     0.00000000
Time Now =        19.3399  Delta time =         9.4131 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        19.3906  Delta time =         0.0507 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
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        19.3917  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =     11.47391908 angs^2  rmsk=     0.32636100
Iter =   2 c.s. =     10.55009615 angs^2  rmsk=     0.04823614
Iter =   3 c.s. =     10.35500555 angs^2  rmsk=     0.00980985
Iter =   4 c.s. =     10.34721416 angs^2  rmsk=     0.00033562
Iter =   5 c.s. =     10.34707723 angs^2  rmsk=     0.00000291
Iter =   6 c.s. =     10.34707675 angs^2  rmsk=     0.00000002
Iter =   7 c.s. =     10.34707675 angs^2  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.32876677E+00, 0.83002340E+00) (-0.66998554E-01, 0.16881115E+00)
  (-0.34520021E-03, 0.32983925E-02)
     ROW  2
  (-0.66998517E-01, 0.16881095E+00) (-0.12885047E-01, 0.34356607E-01)
  (-0.48732681E-02, 0.69950987E-03)
     ROW  3
  (-0.34520057E-03, 0.32983885E-02) (-0.48732675E-02, 0.69950979E-03)
  (-0.66889181E-02, 0.84898896E-04)
 eigenphases
 -0.1193639E+01 -0.8967143E-02  0.3020745E-02
 eigenphase sum-0.119959E+01  scattering length=   4.73799
 eps+pi 0.194201E+01  eps+2*pi 0.508360E+01

Iter =   7 c.s. =     10.34707675 angs^2  rmsk=     0.00000000
Time Now =        29.2185  Delta time =         9.8268 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        29.2692  Delta time =         0.0507 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
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        29.2703  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      9.49582736 angs^2  rmsk=     0.33194320
Iter =   2 c.s. =      9.02724650 angs^2  rmsk=     0.04843228
Iter =   3 c.s. =      8.90844964 angs^2  rmsk=     0.01089367
Iter =   4 c.s. =      8.90389937 angs^2  rmsk=     0.00031387
Iter =   5 c.s. =      8.90373743 angs^2  rmsk=     0.00000392
Iter =   6 c.s. =      8.90373697 angs^2  rmsk=     0.00000002
Iter =   7 c.s. =      8.90373698 angs^2  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.24030387E+00, 0.87505219E+00) (-0.61249054E-01, 0.21865994E+00)
  (-0.27206513E-03, 0.51260499E-02)
     ROW  2
  (-0.61249028E-01, 0.21865971E+00) (-0.10401005E-01, 0.54686423E-01)
  (-0.47344019E-02, 0.12924419E-02)
     ROW  3
  (-0.27206594E-03, 0.51260442E-02) (-0.47344008E-02, 0.12924418E-02)
  (-0.73356655E-02, 0.11050250E-03)
 eigenphases
 -0.1302493E+01 -0.8822074E-02  0.6392643E-02
 eigenphase sum-0.130492E+01  scattering length=   6.05751
 eps+pi 0.183667E+01  eps+2*pi 0.497826E+01

Iter =   7 c.s. =      8.90373698 angs^2  rmsk=     0.00000000
Time Now =        38.9063  Delta time =         9.6360 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        38.9569  Delta time =         0.0507 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
Form of the Green's operator used (iGrnType) =     1
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        38.9581  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      7.99266788 angs^2  rmsk=     0.33360602
Iter =   2 c.s. =      7.80631318 angs^2  rmsk=     0.04830725
Iter =   3 c.s. =      7.73514859 angs^2  rmsk=     0.01180206
Iter =   4 c.s. =      7.73250405 angs^2  rmsk=     0.00028438
Iter =   5 c.s. =      7.73233115 angs^2  rmsk=     0.00000479
Iter =   6 c.s. =      7.73233073 angs^2  rmsk=     0.00000002
Iter =   7 c.s. =      7.73233073 angs^2  rmsk=     0.00000000
      Final k matrix
     ROW  1
  (-0.15909222E+00, 0.89043045E+00) (-0.49036982E-01, 0.26419030E+00)
  (-0.92433883E-04, 0.72558259E-02)
     ROW  2
  (-0.49036969E-01, 0.26419005E+00) (-0.82619734E-02, 0.78445735E-01)
  (-0.42453751E-02, 0.21592044E-02)
     ROW  3
  (-0.92435262E-04, 0.72558185E-02) (-0.42453732E-02, 0.21592044E-02)
  (-0.77398943E-02, 0.14284938E-03)
 eigenphases
 -0.1393458E+01 -0.8813831E-02  0.7362947E-02
 eigenphase sum-0.139491E+01  scattering length=   8.47305
 eps+pi 0.174668E+01  eps+2*pi 0.488828E+01

Iter =   7 c.s. =      7.73233073 angs^2  rmsk=     0.00000000
Time Now =        48.6146  Delta time =         9.6566 End ScatStab
+ Data Record GrnType - 0
+ Data Record ScatContSym - 'SU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        48.6653  Delta time =         0.0507 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        48.6664  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      2.98293726 angs^2  rmsk=     0.23970706
Iter =   2 c.s. =      2.13911618 angs^2  rmsk=     0.04302055
Iter =   3 c.s. =      2.04247868 angs^2  rmsk=     0.00516976
Iter =   4 c.s. =      2.04252891 angs^2  rmsk=     0.00000270
Iter =   5 c.s. =      2.04252754 angs^2  rmsk=     0.00000007
Iter =   6 c.s. =      2.04252754 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.38235323E+00-0.15417090E-01
     ROW  2
 -0.15417091E-01-0.88193638E-02
 eigenphases
 -0.3657558E+00 -0.8183942E-02
 eigenphase sum-0.373940E+00  scattering length=   0.83566
 eps+pi 0.276765E+01  eps+2*pi 0.590925E+01

Iter =   6 c.s. =      2.04252754 angs^2  rmsk=     0.00000000
Time Now =        54.3866  Delta time =         5.7202 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        54.4373  Delta time =         0.0506 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        54.4384  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      3.45138593 angs^2  rmsk=     0.31824323
Iter =   2 c.s. =      2.59019965 angs^2  rmsk=     0.05550459
Iter =   3 c.s. =      2.48972401 angs^2  rmsk=     0.00653635
Iter =   4 c.s. =      2.48977813 angs^2  rmsk=     0.00000352
Iter =   5 c.s. =      2.48977662 angs^2  rmsk=     0.00000010
Iter =   6 c.s. =      2.48977662 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.51152691E+00-0.21016032E-01
     ROW  2
 -0.21016034E-01-0.83020459E-02
 eigenphases
 -0.4735208E+00 -0.7425748E-02
 eigenphase sum-0.480947E+00  scattering length=   0.96238
 eps+pi 0.266065E+01  eps+2*pi 0.580224E+01

Iter =   6 c.s. =      2.48977662 angs^2  rmsk=     0.00000000
Time Now =        60.1161  Delta time =         5.6777 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        60.1667  Delta time =         0.0506 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        60.1677  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      3.73208887 angs^2  rmsk=     0.39956030
Iter =   2 c.s. =      2.91437569 angs^2  rmsk=     0.06884747
Iter =   3 c.s. =      2.81806231 angs^2  rmsk=     0.00788272
Iter =   4 c.s. =      2.81811550 angs^2  rmsk=     0.00000432
Iter =   5 c.s. =      2.81811389 angs^2  rmsk=     0.00000013
Iter =   6 c.s. =      2.81811389 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.64454910E+00-0.27700977E-01
     ROW  2
 -0.27700979E-01-0.61276100E-02
 eigenphases
 -0.5733809E+00 -0.4927885E-02
 eigenphase sum-0.578309E+00  scattering length=   1.07677
 eps+pi 0.256328E+01  eps+2*pi 0.570488E+01

Iter =   6 c.s. =      2.81811389 angs^2  rmsk=     0.00000000
Time Now =        65.8057  Delta time =         5.6380 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        65.8563  Delta time =         0.0506 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        65.8573  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      3.87874155 angs^2  rmsk=     0.48625669
Iter =   2 c.s. =      3.13499217 angs^2  rmsk=     0.08406915
Iter =   3 c.s. =      3.04715251 angs^2  rmsk=     0.00930519
Iter =   4 c.s. =      3.04720170 angs^2  rmsk=     0.00000513
Iter =   5 c.s. =      3.04720000 angs^2  rmsk=     0.00000019
Iter =   6 c.s. =      3.04719999 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.78436893E+00-0.35723465E-01
     ROW  2
 -0.35723468E-01-0.20918143E-02
 eigenphases
 -0.6661439E+00 -0.4638545E-03
 eigenphase sum-0.666608E+00  scattering length=   1.18473
 eps+pi 0.247498E+01  eps+2*pi 0.561658E+01

Iter =   6 c.s. =      3.04719999 angs^2  rmsk=     0.00000000
Time Now =        71.7967  Delta time =         5.9393 End ScatStab
+ Data Record ScatContSym - 'PG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        71.8474  Delta time =         0.0507 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        71.8484  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.31383767 angs^2  rmsk=     0.07081399
Iter =   2 c.s. =      1.82030899 angs^2  rmsk=     0.10865285
Iter =   3 c.s. =      1.79602132 angs^2  rmsk=     0.00135388
Iter =   4 c.s. =      1.79599540 angs^2  rmsk=     0.00000145
Iter =   5 c.s. =      1.79599675 angs^2  rmsk=     0.00000008
Iter =   6 c.s. =      1.79599675 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.35605802E+00 0.53969651E-03
     ROW  2
  0.53969643E-03-0.47971656E-02
 eigenphases
 -0.4797936E-02  0.3420622E+00
 eigenphase sum 0.337264E+00  scattering length=  -0.74677
 eps+pi 0.347886E+01  eps+2*pi 0.662045E+01

Iter =   6 c.s. =      1.79599675 angs^2  rmsk=     0.00000000
Time Now =        77.7781  Delta time =         5.9297 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =        77.8287  Delta time =         0.0506 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        77.8297  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      2.74104050 angs^2  rmsk=     0.27248986
Iter =   2 c.s. =     11.91483040 angs^2  rmsk=     7.08195571
Iter =   3 c.s. =     11.88319561 angs^2  rmsk=     1.49559075
Iter =   4 c.s. =     11.88326002 angs^2  rmsk=     0.00466386
Iter =   5 c.s. =     11.88325682 angs^2  rmsk=     0.00010959
Iter =   6 c.s. =     11.88325682 angs^2  rmsk=     0.00000000
Iter =   7 c.s. =     11.88325682 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.11717316E+02 0.19538915E+00
     ROW  2
  0.19538915E+00-0.21365866E-02
 eigenphases
 -0.5393198E-02  0.1485682E+01
 eigenphase sum 0.148029E+01  scattering length= -20.32167
 eps+pi 0.462188E+01  eps+2*pi 0.776347E+01

Iter =   7 c.s. =     11.88325682 angs^2  rmsk=     0.00000000
Time Now =        84.6659  Delta time =         6.8361 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =        84.7166  Delta time =         0.0507 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        84.7177  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      9.57481279 angs^2  rmsk=    47.76447197
Iter =   2 c.s. =      5.53083206 angs^2  rmsk=    47.17985101
Iter =   3 c.s. =      5.63343533 angs^2  rmsk=     0.01303262
Iter =   4 c.s. =      5.63329187 angs^2  rmsk=     0.00002180
Iter =   5 c.s. =      5.63329702 angs^2  rmsk=     0.00000067
     REAL PART -  Final k matrix
     ROW  1
 -0.11945544E+01-0.29935397E-01
     ROW  2
 -0.29935222E-01-0.65740537E-02
 eigenphases
 -0.8741307E+00 -0.5820137E-02
 eigenphase sum-0.879951E+00  scattering length=   1.99525
 eps+pi 0.226164E+01  eps+2*pi 0.540323E+01

Iter =   5 c.s. =      5.63329702 angs^2  rmsk=     0.00000067
Time Now =        89.5312  Delta time =         4.8135 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =        89.5818  Delta time =         0.0506 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        89.5829  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      4.88404122 angs^2  rmsk=     0.62800057
Iter =   2 c.s. =      3.19430450 angs^2  rmsk=     0.21953350
Iter =   3 c.s. =      3.27917976 angs^2  rmsk=     0.00911245
Iter =   4 c.s. =      3.27908524 angs^2  rmsk=     0.00001104
Iter =   5 c.s. =      3.27908558 angs^2  rmsk=     0.00000004
Iter =   6 c.s. =      3.27908558 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.83436536E+00-0.25680174E-01
     ROW  2
 -0.25680173E-01-0.68505892E-02
 eigenphases
 -0.6958162E+00 -0.6054351E-02
 eigenphase sum-0.701871E+00  scattering length=   1.27319
 eps+pi 0.243972E+01  eps+2*pi 0.558131E+01

Iter =   6 c.s. =      3.27908558 angs^2  rmsk=     0.00000000
Time Now =        95.3583  Delta time =         5.7754 End ScatStab
+ Data Record ScatContSym - 'PU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =        95.4089  Delta time =         0.0506 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =        95.4100  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.80062395 angs^2  rmsk=     0.11490524
Iter =   2 c.s. =      0.59053543 angs^2  rmsk=     0.01690182
Iter =   3 c.s. =      0.56097973 angs^2  rmsk=     0.00258170
Iter =   4 c.s. =      0.56169946 angs^2  rmsk=     0.00006356
Iter =   5 c.s. =      0.56169951 angs^2  rmsk=     0.00000001
Iter =   6 c.s. =      0.56169951 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.19052857E+00-0.84209762E-02
     ROW  2
 -0.84209757E-02-0.58883590E-02
 eigenphases
 -0.1886419E+00 -0.5505039E-02
 eigenphase sum-0.194147E+00  scattering length=   0.41873
 eps+pi 0.294745E+01  eps+2*pi 0.608904E+01

Iter =   6 c.s. =      0.56169951 angs^2  rmsk=     0.00000000
Time Now =       101.3401  Delta time =         5.9301 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       101.3907  Delta time =         0.0505 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       101.3918  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      1.05529306 angs^2  rmsk=     0.15547094
Iter =   2 c.s. =      0.82322662 angs^2  rmsk=     0.01961882
Iter =   3 c.s. =      0.78967192 angs^2  rmsk=     0.00301644
Iter =   4 c.s. =      0.79052412 angs^2  rmsk=     0.00007685
Iter =   5 c.s. =      0.79052418 angs^2  rmsk=     0.00000001
Iter =   6 c.s. =      0.79052418 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.26541040E+00-0.11066100E-01
     ROW  2
 -0.11066100E-01-0.50195490E-02
 eigenphases
 -0.2598677E+00 -0.4550076E-02
 eigenphase sum-0.264418E+00  scattering length=   0.49936
 eps+pi 0.287717E+01  eps+2*pi 0.601877E+01

Iter =   6 c.s. =      0.79052418 angs^2  rmsk=     0.00000000
Time Now =       107.3905  Delta time =         5.9987 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       107.4411  Delta time =         0.0506 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       107.4421  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      1.25085466 angs^2  rmsk=     0.19381302
Iter =   2 c.s. =      1.01699185 angs^2  rmsk=     0.02156123
Iter =   3 c.s. =      0.98258718 angs^2  rmsk=     0.00331817
Iter =   4 c.s. =      0.98350152 angs^2  rmsk=     0.00008773
Iter =   5 c.s. =      0.98350157 angs^2  rmsk=     0.00000001
Iter =   6 c.s. =      0.98350157 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.33771142E+00-0.14292576E-01
     ROW  2
 -0.14292575E-01-0.28312357E-02
 eigenphases
 -0.3262321E+00 -0.2222337E-02
 eigenphase sum-0.328454E+00  scattering length=   0.56218
 eps+pi 0.281314E+01  eps+2*pi 0.595473E+01

Iter =   6 c.s. =      0.98350157 angs^2  rmsk=     0.00000000
Time Now =       113.2512  Delta time =         5.8091 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       113.3017  Delta time =         0.0505 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       113.3028  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      1.39738248 angs^2  rmsk=     0.23037778
Iter =   2 c.s. =      1.17346968 angs^2  rmsk=     0.02302385
Iter =   3 c.s. =      1.14018512 angs^2  rmsk=     0.00352750
Iter =   4 c.s. =      1.14111482 angs^2  rmsk=     0.00009718
Iter =   5 c.s. =      1.14111485 angs^2  rmsk=     0.00000000
Iter =   6 c.s. =      1.14111485 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
 -0.40767947E+00-0.18198733E-01
     ROW  2
 -0.18198731E-01 0.77289203E-03
 eigenphases
 -0.3878028E+00  0.1582138E-02
 eigenphase sum-0.386221E+00  scattering length=   0.61235
 eps+pi 0.275537E+01  eps+2*pi 0.589696E+01

Iter =   6 c.s. =      1.14111485 angs^2  rmsk=     0.00000000
Time Now =       119.0703  Delta time =         5.7675 End ScatStab
+ Data Record ScatContSym - 'DG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       119.1210  Delta time =         0.0507 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       119.1221  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.01781082 angs^2  rmsk=     0.01671270
Iter =   2 c.s. =      0.02802468 angs^2  rmsk=     0.00428592
Iter =   3 c.s. =      0.02801990 angs^2  rmsk=     0.00000180
Iter =   4 c.s. =      0.02801990 angs^2  rmsk=     0.00000000
Iter =   5 c.s. =      0.02801990 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.41791580E-01-0.20052643E-02
     ROW  2
 -0.20052643E-02-0.20524862E-02
 eigenphases
 -0.2144005E-02  0.4185864E-01
 eigenphase sum 0.397146E-01  scattering length=  -0.08462
 eps+pi 0.318131E+01  eps+2*pi 0.632290E+01

Iter =   5 c.s. =      0.02801990 angs^2  rmsk=     0.00000000
Time Now =       123.9355  Delta time =         4.8134 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       123.9860  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       123.9871  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.02666350 angs^2  rmsk=     0.02362513
Iter =   2 c.s. =      0.04726199 angs^2  rmsk=     0.00788480
Iter =   3 c.s. =      0.04725208 angs^2  rmsk=     0.00000332
Iter =   4 c.s. =      0.04725208 angs^2  rmsk=     0.00000000
Iter =   5 c.s. =      0.04725208 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.62873374E-01-0.16391912E-02
     ROW  2
 -0.16391912E-02-0.22152651E-02
 eigenphases
 -0.2256517E-02  0.6283182E-01
 eigenphase sum 0.605753E-01  scattering length=  -0.11186
 eps+pi 0.320217E+01  eps+2*pi 0.634376E+01

Iter =   5 c.s. =      0.04725208 angs^2  rmsk=     0.00000000
Time Now =       128.6635  Delta time =         4.6764 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       128.7140  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       128.7152  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.03846376 angs^2  rmsk=     0.03175310
Iter =   2 c.s. =      0.07397449 angs^2  rmsk=     0.01239134
Iter =   3 c.s. =      0.07395727 angs^2  rmsk=     0.00000518
Iter =   4 c.s. =      0.07395726 angs^2  rmsk=     0.00000000
Iter =   5 c.s. =      0.07395726 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.88187910E-01-0.87979060E-03
     ROW  2
 -0.87979061E-03-0.22257692E-02
 eigenphases
 -0.2234326E-02  0.8796885E-01
 eigenphase sum 0.857345E-01  scattering length=  -0.14177
 eps+pi 0.322733E+01  eps+2*pi 0.636892E+01

Iter =   5 c.s. =      0.07395726 angs^2  rmsk=     0.00000000
Time Now =       133.2526  Delta time =         4.5374 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       133.3031  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       133.3042  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.05314942 angs^2  rmsk=     0.04094281
Iter =   2 c.s. =      0.10790683 angs^2  rmsk=     0.01762120
Iter =   3 c.s. =      0.10788046 angs^2  rmsk=     0.00000725
Iter =   4 c.s. =      0.10788045 angs^2  rmsk=     0.00000000
Iter =   5 c.s. =      0.10788045 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.11704816E+00 0.28422953E-03
     ROW  2
  0.28422952E-03-0.20617641E-02
 eigenphases
 -0.2062439E-02  0.1165187E+00
 eigenphase sum 0.114456E+00  scattering length=  -0.17311
 eps+pi 0.325605E+01  eps+2*pi 0.639764E+01

Iter =   5 c.s. =      0.10788045 angs^2  rmsk=     0.00000000
Time Now =       137.9431  Delta time =         4.6389 End ScatStab
+ Data Record ScatContSym - 'DU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       137.9937  Delta time =         0.0506 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       137.9948  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00004912 angs^2  rmsk=     0.00175445
Iter =   2 c.s. =      0.00006094 angs^2  rmsk=     0.00019965
Iter =   3 c.s. =      0.00006094 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00006094 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.19540988E-02
 eigenphases
  0.1954096E-02
 eigenphase sum 0.195410E-02  scattering length=  -0.00416
 eps+pi 0.314355E+01  eps+2*pi 0.628514E+01

Iter =   4 c.s. =      0.00006094 angs^2  rmsk=     0.00000000
Time Now =       140.2405  Delta time =         2.2458 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       140.2911  Delta time =         0.0506 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       140.2922  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00013540 angs^2  rmsk=     0.00336336
Iter =   2 c.s. =      0.00017660 angs^2  rmsk=     0.00047781
Iter =   3 c.s. =      0.00017660 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00017660 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.38411611E-02
 eigenphases
  0.3841142E-02
 eigenphase sum 0.384114E-02  scattering length=  -0.00708
 eps+pi 0.314543E+01  eps+2*pi 0.628703E+01

Iter =   4 c.s. =      0.00017660 angs^2  rmsk=     0.00000000
Time Now =       142.5304  Delta time =         2.2383 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       142.5810  Delta time =         0.0505 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       142.5820  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00030742 angs^2  rmsk=     0.00566623
Iter =   2 c.s. =      0.00041514 angs^2  rmsk=     0.00091834
Iter =   3 c.s. =      0.00041514 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00041514 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.65845643E-02
 eigenphases
  0.6584469E-02
 eigenphase sum 0.658447E-02  scattering length=  -0.01086
 eps+pi 0.314818E+01  eps+2*pi 0.628977E+01

Iter =   4 c.s. =      0.00041514 angs^2  rmsk=     0.00000000
Time Now =       144.8102  Delta time =         2.2282 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       144.8608  Delta time =         0.0506 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       144.8620  Delta time =         0.0012 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00060612 angs^2  rmsk=     0.00871575
Iter =   2 c.s. =      0.00083890 angs^2  rmsk=     0.00153813
Iter =   3 c.s. =      0.00083890 angs^2  rmsk=     0.00000001
Iter =   4 c.s. =      0.00083890 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.10253870E-01
 eigenphases
  0.1025351E-01
 eigenphase sum 0.102535E-01  scattering length=  -0.01544
 eps+pi 0.315185E+01  eps+2*pi 0.629344E+01

Iter =   4 c.s. =      0.00083890 angs^2  rmsk=     0.00000000
Time Now =       147.3103  Delta time =         2.4484 End ScatStab
+ Data Record ScatContSym - 'FG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       147.3609  Delta time =         0.0506 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       147.3619  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00008271 angs^2  rmsk=     0.00227649
Iter =   2 c.s. =      0.00008291 angs^2  rmsk=     0.00000279
Iter =   3 c.s. =      0.00008291 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00008291 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.22792797E-02
 eigenphases
  0.2279276E-02
 eigenphase sum 0.227928E-02  scattering length=  -0.00485
 eps+pi 0.314387E+01  eps+2*pi 0.628546E+01

Iter =   4 c.s. =      0.00008291 angs^2  rmsk=     0.00000000
Time Now =       149.7791  Delta time =         2.4171 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       149.8296  Delta time =         0.0505 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       149.8306  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00009292 angs^2  rmsk=     0.00278620
Iter =   2 c.s. =      0.00009349 angs^2  rmsk=     0.00000856
Iter =   3 c.s. =      0.00009349 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00009349 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.27947654E-02
 eigenphases
  0.2794758E-02
 eigenphase sum 0.279476E-02  scattering length=  -0.00515
 eps+pi 0.314439E+01  eps+2*pi 0.628598E+01

Iter =   4 c.s. =      0.00009349 angs^2  rmsk=     0.00000000
Time Now =       152.0289  Delta time =         2.1983 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       152.0795  Delta time =         0.0506 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       152.0805  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00010637 angs^2  rmsk=     0.00333295
Iter =   2 c.s. =      0.00010765 angs^2  rmsk=     0.00002004
Iter =   3 c.s. =      0.00010765 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00010765 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.33529919E-02
 eigenphases
  0.3352979E-02
 eigenphase sum 0.335298E-02  scattering length=  -0.00553
 eps+pi 0.314495E+01  eps+2*pi 0.628654E+01

Iter =   4 c.s. =      0.00010765 angs^2  rmsk=     0.00000000
Time Now =       154.2791  Delta time =         2.1985 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       154.3296  Delta time =         0.0506 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       154.3308  Delta time =         0.0012 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00012411 angs^2  rmsk=     0.00394384
Iter =   2 c.s. =      0.00012661 angs^2  rmsk=     0.00003956
Iter =   3 c.s. =      0.00012661 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00012661 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.39834019E-02
 eigenphases
  0.3983381E-02
 eigenphase sum 0.398338E-02  scattering length=  -0.00600
 eps+pi 0.314558E+01  eps+2*pi 0.628717E+01

Iter =   4 c.s. =      0.00012661 angs^2  rmsk=     0.00000000
Time Now =       156.7388  Delta time =         2.4080 End ScatStab
+ Data Record ScatContSym - 'FU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       156.7895  Delta time =         0.0506 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       156.7906  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00237088 angs^2  rmsk=     0.01218938
Iter =   2 c.s. =      0.00241677 angs^2  rmsk=     0.00011741
Iter =   3 c.s. =      0.00241677 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00241677 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.12306789E-01
 eigenphases
  0.1230617E-01
 eigenphase sum 0.123062E-01  scattering length=  -0.02621
 eps+pi 0.315390E+01  eps+2*pi 0.629549E+01

Iter =   4 c.s. =      0.00241677 angs^2  rmsk=     0.00000000
Time Now =       159.0507  Delta time =         2.2601 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       159.1013  Delta time =         0.0506 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       159.1024  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00251872 angs^2  rmsk=     0.01450773
Iter =   2 c.s. =      0.00261487 angs^2  rmsk=     0.00027437
Iter =   3 c.s. =      0.00261487 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00261487 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.14782098E-01
 eigenphases
  0.1478102E-01
 eigenphase sum 0.147810E-01  scattering length=  -0.02726
 eps+pi 0.315637E+01  eps+2*pi 0.629797E+01

Iter =   4 c.s. =      0.00261487 angs^2  rmsk=     0.00000000
Time Now =       161.5810  Delta time =         2.4786 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       161.6316  Delta time =         0.0506 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       161.6326  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00274332 angs^2  rmsk=     0.01692853
Iter =   2 c.s. =      0.00291333 angs^2  rmsk=     0.00051682
Iter =   3 c.s. =      0.00291333 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00291333 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.17445348E-01
 eigenphases
  0.1744358E-01
 eigenphase sum 0.174436E-01  scattering length=  -0.02878
 eps+pi 0.315904E+01  eps+2*pi 0.630063E+01

Iter =   4 c.s. =      0.00291333 angs^2  rmsk=     0.00000000
Time Now =       163.9014  Delta time =         2.2688 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       163.9520  Delta time =         0.0506 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    3
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       163.9531  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00304641 angs^2  rmsk=     0.01954279
Iter =   2 c.s. =      0.00331728 angs^2  rmsk=     0.00085064
Iter =   3 c.s. =      0.00331727 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00331727 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.20393429E-01
 eigenphases
  0.2039060E-01
 eigenphase sum 0.203906E-01  scattering length=  -0.03071
 eps+pi 0.316198E+01  eps+2*pi 0.630358E+01

Iter =   4 c.s. =      0.00331727 angs^2  rmsk=     0.00000000
Time Now =       166.4311  Delta time =         2.4780 End ScatStab
+ Data Record ScatContSym - 'GG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       166.4818  Delta time =         0.0507 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       166.4829  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00095415 angs^2  rmsk=     0.00773241
Iter =   2 c.s. =      0.00095470 angs^2  rmsk=     0.00000225
Iter =   3 c.s. =      0.00095470 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00095470 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.77346581E-02
 eigenphases
  0.7734504E-02
 eigenphase sum 0.773450E-02  scattering length=  -0.01647
 eps+pi 0.314933E+01  eps+2*pi 0.629092E+01

Iter =   4 c.s. =      0.00095470 angs^2  rmsk=     0.00000000
Time Now =       168.6483  Delta time =         2.1654 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       168.6989  Delta time =         0.0506 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       168.7000  Delta time =         0.0012 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00094814 angs^2  rmsk=     0.00890055
Iter =   2 c.s. =      0.00094954 angs^2  rmsk=     0.00000655
Iter =   3 c.s. =      0.00094954 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00094954 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.89071022E-02
 eigenphases
  0.8906867E-02
 eigenphase sum 0.890687E-02  scattering length=  -0.01643
 eps+pi 0.315050E+01  eps+2*pi 0.629209E+01

Iter =   4 c.s. =      0.00094954 angs^2  rmsk=     0.00000000
Time Now =       170.8680  Delta time =         2.1680 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       170.9186  Delta time =         0.0506 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       170.9196  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00094743 angs^2  rmsk=     0.00994751
Iter =   2 c.s. =      0.00095022 angs^2  rmsk=     0.00001464
Iter =   3 c.s. =      0.00095022 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00095022 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.99621486E-02
 eigenphases
  0.9961819E-02
 eigenphase sum 0.996182E-02  scattering length=  -0.01643
 eps+pi 0.315155E+01  eps+2*pi 0.629315E+01

Iter =   4 c.s. =      0.00095022 angs^2  rmsk=     0.00000000
Time Now =       173.0857  Delta time =         2.1660 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       173.1363  Delta time =         0.0506 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =    4
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       173.1373  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00095293 angs^2  rmsk=     0.01092861
Iter =   2 c.s. =      0.00095779 angs^2  rmsk=     0.00002787
Iter =   3 c.s. =      0.00095779 angs^2  rmsk=     0.00000000
Iter =   4 c.s. =      0.00095779 angs^2  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.10956479E-01
 eigenphases
  0.1095604E-01
 eigenphase sum 0.109560E-01  scattering length=  -0.01650
 eps+pi 0.315255E+01  eps+2*pi 0.629414E+01

Iter =   4 c.s. =      0.00095779 angs^2  rmsk=     0.00000000
Time Now =       175.3182  Delta time =         2.1809 End ScatStab
+ Data Record ScatContSym - 'GU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       175.3689  Delta time =         0.0507 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       175.4198  Delta time =         0.0509 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       175.4706  Delta time =         0.0507 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       175.5214  Delta time =         0.0508 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       175.5722  Delta time =         0.0508 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       175.6228  Delta time =         0.0506 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       175.6736  Delta time =         0.0508 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       175.7244  Delta time =         0.0508 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'A2U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       175.7751  Delta time =         0.0507 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       175.8257  Delta time =         0.0507 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       175.8764  Delta time =         0.0506 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       175.9270  Delta time =         0.0506 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       175.9778  Delta time =         0.0509 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       176.0285  Delta time =         0.0506 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       176.0791  Delta time =         0.0507 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       176.1298  Delta time =         0.0507 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       176.1806  Delta time =         0.0508 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       176.2313  Delta time =         0.0507 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       176.2822  Delta time =         0.0510 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       176.3330  Delta time =         0.0507 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       176.3838  Delta time =         0.0508 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       176.4345  Delta time =         0.0508 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       176.4852  Delta time =         0.0507 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       176.5360  Delta time =         0.0508 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B2U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       176.5870  Delta time =         0.0510 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       176.6378  Delta time =         0.0507 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       176.6884  Delta time =         0.0507 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       176.7390  Delta time =         0.0506 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =    4
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

+ Command FileName
+ 'MatrixElements' 'test15loc.dat' 'REWIND'
Opening file test15loc.dat at position REWIND
+ Data Record LMaxK - 10
+ Data Record IterMax - -1
+ Data Record ScatContSym - 'SG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       176.7908  Delta time =         0.0518 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       176.7920  Delta time =         0.0012 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =     14.14238238 angs^2  rmsk=     0.39770531
     REAL PART -  Final k matrix
     ROW  1
 -0.27201654E+01-0.41477743E+00-0.51013613E-02-0.22551342E-04-0.56837355E-07
 -0.48763401E-20-0.95384320E-10
     ROW  2
 -0.41477742E+00-0.82173436E-01-0.56443473E-02-0.37881354E-04-0.65242052E-07
 -0.39248257E-20-0.77537858E-10
     ROW  3
 -0.51013613E-02-0.56443473E-02-0.58433893E-02-0.19015954E-02-0.74495659E-05
 -0.39701871E-20-0.80124498E-08
     ROW  4
 -0.22551343E-04-0.37881353E-04-0.19015954E-02-0.26691434E-02-0.10039609E-02
 -0.54412647E-20-0.24457747E-05
     ROW  5
 -0.56837356E-07-0.65242018E-07-0.74495659E-05-0.10039609E-02-0.15282484E-02
 -0.88845008E-20-0.62461775E-03
     ROW  6
 -0.10248907E-19-0.46352719E-20-0.63038256E-20-0.34161771E-20-0.69679738E-20
  0.16881471E-02 0.53026870E-20
     ROW  7
 -0.95384272E-10-0.77537813E-10-0.80124365E-08-0.24457747E-05-0.62461775E-03
  0.80179104E-20-0.98961170E-03
 eigenphases
 -0.1225937E+01 -0.2013191E-01 -0.5467862E-02 -0.2429122E-02 -0.1175985E-02
 -0.3044278E-03  0.1688146E-02
 eigenphase sum-0.125376E+01  scattering length=   6.49062
 eps+pi 0.188783E+01  eps+2*pi 0.502943E+01

Iter =   1 c.s. =     14.14238238 angs^2  rmsk=     0.39770531
Time Now =       176.9964  Delta time =         0.2044 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       177.0468  Delta time =         0.0504 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       177.0479  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =     11.47429557 angs^2  rmsk=     0.68198432
     REAL PART -  Final k matrix
     ROW  1
 -0.45942691E+01-0.90581548E+00-0.14692007E-01-0.86591778E-04-0.28008482E-06
 -0.10214997E-19-0.59074966E-09
     ROW  2
 -0.90581548E+00-0.20264469E+00-0.84233345E-02-0.67749991E-04-0.15808568E-06
 -0.76827887E-20-0.24379800E-09
     ROW  3
 -0.14692007E-01-0.84233345E-02-0.67785498E-02-0.22175181E-02-0.11519489E-04
 -0.68831234E-20-0.16282942E-07
     ROW  4
 -0.86591779E-04-0.67749990E-04-0.22175181E-02-0.31014816E-02-0.11644538E-02
 -0.86586917E-20-0.37778070E-05
     ROW  5
 -0.28008482E-06-0.15808564E-06-0.11519489E-04-0.11644538E-02-0.17716288E-02
 -0.83766478E-20-0.72228412E-03
     ROW  6
 -0.87569243E-20-0.75056679E-20-0.64886905E-20-0.86926034E-20-0.83528048E-20
  0.19471443E-02 0.59416892E-20
     ROW  7
 -0.59074951E-09-0.24379802E-09-0.16282926E-07-0.37778070E-05-0.72228412E-03
  0.95624903E-20-0.11461685E-02
 eigenphases
 -0.1364306E+01 -0.2478484E-01 -0.6519803E-02 -0.2846775E-02 -0.1375497E-02
 -0.3595894E-03  0.1947142E-02
 eigenphase sum-0.139825E+01  scattering length=  10.58213
 eps+pi 0.174335E+01  eps+2*pi 0.488494E+01

Iter =   1 c.s. =     11.47429557 angs^2  rmsk=     0.68198432
Time Now =       177.2528  Delta time =         0.2049 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       177.3033  Delta time =         0.0505 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       177.3045  Delta time =         0.0012 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      9.49620792 angs^2  rmsk=     1.47111641
     REAL PART -  Final k matrix
     ROW  1
 -0.97256211E+01-0.23547639E+01-0.47602978E-01-0.35097008E-03-0.13833163E-05
 -0.14698939E-19-0.34916102E-08
     ROW  2
 -0.23547639E+01-0.60184058E+00-0.17549165E-01-0.15157421E-03-0.48816739E-06
 -0.70616345E-20-0.10296641E-08
     ROW  3
 -0.47602978E-01-0.17549165E-01-0.76698384E-02-0.25019822E-02-0.16142229E-04
 -0.47222294E-20-0.28164316E-07
     ROW  4
 -0.35097008E-03-0.15157420E-03-0.25019822E-02-0.34884977E-02-0.13079471E-02
 -0.41339460E-20-0.52961482E-05
     ROW  5
 -0.13833163E-05-0.48816733E-06-0.16142229E-04-0.13079471E-02-0.19883449E-02
 -0.10223732E-19-0.80896767E-03
     ROW  6
  0.27445894E-19 0.42414990E-20-0.79048258E-20-0.60579470E-20-0.11522892E-19
  0.21742286E-02 0.55839146E-20
     ROW  7
 -0.34916098E-08-0.10296641E-08-0.28164300E-07-0.52961482E-05-0.80896767E-03
  0.54357390E-20-0.12851380E-02
 eigenphases
 -0.1473991E+01 -0.3136476E-01 -0.7557544E-02 -0.3230590E-02 -0.1556628E-02
 -0.4100925E-03  0.2174225E-02
 eigenphase sum-0.151594E+01  scattering length=  30.03911
 eps+pi 0.162566E+01  eps+2*pi 0.476725E+01

Iter =   1 c.s. =      9.49620792 angs^2  rmsk=     1.47111641
Time Now =       177.5100  Delta time =         0.2055 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       177.5605  Delta time =         0.0505 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       177.5616  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      7.99305203 angs^2  rmsk=    20.58937243
     REAL PART -  Final k matrix
     ROW  1
 -0.13312879E+03-0.38245194E+02-0.92786474E+00-0.82075742E-02-0.38064421E-04
  0.13425432E-17-0.11130718E-06
     ROW  2
 -0.38245194E+02-0.11029695E+02-0.27297825E+00-0.24393037E-02-0.11133528E-04
  0.38109507E-18-0.32161235E-07
     ROW  3
 -0.92786474E+00-0.27297825E+00-0.14407603E-01-0.28147036E-02-0.21469180E-04
  0.11292536E-20-0.44532637E-07
     ROW  4
 -0.82075742E-02-0.24393037E-02-0.28147036E-02-0.38434840E-02-0.14396193E-02
 -0.11220337E-19-0.69827852E-05
     ROW  5
 -0.38064421E-04-0.11133528E-04-0.21469179E-04-0.14396193E-02-0.21862988E-02
 -0.13390856E-19-0.88797085E-03
     ROW  6
  0.86930599E-18 0.24058239E-18-0.23567506E-20-0.12240733E-19-0.12005004E-19
  0.23784782E-02 0.55286038E-20
     ROW  7
 -0.11130717E-06-0.32161233E-07-0.44532619E-07-0.69827853E-05-0.88797085E-03
  0.86962776E-20-0.14116818E-02
 eigenphases
 -0.1563858E+01 -0.4050507E-01 -0.8471717E-02 -0.3567712E-02 -0.1714974E-02
 -0.4538585E-03  0.2378474E-02
 eigenphase sum-0.161619E+01  scattering length= -33.14844
 eps+pi 0.152540E+01  eps+2*pi 0.466699E+01

Iter =   1 c.s. =      7.99305203 angs^2  rmsk=    20.58937243
Time Now =       177.7671  Delta time =         0.2055 End ScatStab
+ Data Record ScatContSym - 'SU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       177.8176  Delta time =         0.0506 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       177.8188  Delta time =         0.0012 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      2.98359979 angs^2  rmsk=     0.09589150
     REAL PART -  Final k matrix
     ROW  1
 -0.47860535E+00-0.18532198E-01-0.15883411E-03-0.40302045E-06-0.67224699E-09
     ROW  2
 -0.18532198E-01-0.93773788E-02-0.29022537E-02-0.15047981E-04-0.20107724E-07
     ROW  3
 -0.15883411E-03-0.29022537E-02-0.38004775E-02-0.13441648E-02-0.41008122E-05
     ROW  4
 -0.40302039E-06-0.15047981E-04-0.13441648E-02-0.19803262E-02-0.77969024E-03
     ROW  5
 -0.67224716E-09-0.20107700E-07-0.41008121E-05-0.77969024E-03-0.12155795E-02
 eigenphases
 -0.4469804E+00 -0.1004091E-01 -0.3539013E-02 -0.1624602E-02 -0.4379303E-03
 eigenphase sum-0.462623E+00  scattering length=   1.06208
 eps+pi 0.267897E+01  eps+2*pi 0.582056E+01

Iter =   1 c.s. =      2.98359979 angs^2  rmsk=     0.09589150
Time Now =       178.0021  Delta time =         0.1833 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       178.0526  Delta time =         0.0504 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       178.0536  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      3.45205681 angs^2  rmsk=     0.12730613
     REAL PART -  Final k matrix
     ROW  1
 -0.63530820E+00-0.26504780E-01-0.28095004E-03-0.94206207E-06-0.20011636E-08
     ROW  2
 -0.26504780E-01-0.96690929E-02-0.33719417E-02-0.23053315E-04-0.39920266E-07
     ROW  3
 -0.28095003E-03-0.33719418E-02-0.44223199E-02-0.15628625E-02-0.63392926E-05
     ROW  4
 -0.94206198E-06-0.23053315E-04-0.15628625E-02-0.22976975E-02-0.90295644E-03
     ROW  5
 -0.20011637E-08-0.39920242E-07-0.63392926E-05-0.90295644E-03-0.14082493E-02
 eigenphases
 -0.5667760E+00 -0.1050287E-01 -0.3893123E-02 -0.1800329E-02 -0.4794993E-03
 eigenphase sum-0.583452E+00  scattering length=   1.21744
 eps+pi 0.255814E+01  eps+2*pi 0.569973E+01

Iter =   1 c.s. =      3.45205681 angs^2  rmsk=     0.12730613
Time Now =       178.4439  Delta time =         0.3903 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       178.4943  Delta time =         0.0505 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       178.4954  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      3.73276203 angs^2  rmsk=     0.15983298
     REAL PART -  Final k matrix
     ROW  1
 -0.79742382E+00-0.36270378E-01-0.45281652E-03-0.18940042E-05-0.49154546E-08
     ROW  2
 -0.36270378E-01-0.88264556E-02-0.37582776E-02-0.31733071E-04-0.66317203E-07
     ROW  3
 -0.45281652E-03-0.37582776E-02-0.49739370E-02-0.17593912E-02-0.88924599E-05
     ROW  4
 -0.18940041E-05-0.31733070E-04-0.17593912E-02-0.25810441E-02-0.10126855E-02
     ROW  5
 -0.49154545E-08-0.66317175E-07-0.88924600E-05-0.10126855E-02-0.15795168E-02
 eigenphases
 -0.6741852E+00 -0.1012058E-01 -0.3929349E-02 -0.1797865E-02 -0.4476074E-03
 eigenphase sum-0.690481E+00  scattering length=   1.36280
 eps+pi 0.245111E+01  eps+2*pi 0.559270E+01

Iter =   1 c.s. =      3.73276203 angs^2  rmsk=     0.15983298
Time Now =       178.8890  Delta time =         0.3936 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       178.9395  Delta time =         0.0505 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) =SU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       178.9405  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      3.87940921 angs^2  rmsk=     0.19451140
     REAL PART -  Final k matrix
     ROW  1
 -0.97009706E+00-0.48209781E-01-0.68920551E-03-0.34685764E-05-0.10702719E-07
     ROW  2
 -0.48209781E-01-0.67520498E-02-0.40567068E-02-0.40583510E-04-0.97122722E-07
     ROW  3
 -0.68920551E-03-0.40567069E-02-0.54678226E-02-0.19402701E-02-0.11726766E-04
     ROW  4
 -0.34685762E-05-0.40583509E-04-0.19402701E-02-0.28404864E-02-0.11129503E-02
     ROW  5
 -0.10702719E-07-0.97122688E-07-0.11726766E-04-0.11129503E-02-0.17357022E-02
 eigenphases
 -0.7714597E+00 -0.9324630E-02 -0.3633001E-02 -0.1409422E-02 -0.2129629E-04
 eigenphase sum-0.785848E+00  scattering length=   1.50722
 eps+pi 0.235574E+01  eps+2*pi 0.549734E+01

Iter =   1 c.s. =      3.87940921 angs^2  rmsk=     0.19451140
Time Now =       179.1264  Delta time =         0.1858 End ScatStab
+ Data Record ScatContSym - 'PG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       179.1770  Delta time =         0.0506 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       179.1780  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.31415538 angs^2  rmsk=     0.02361638
     REAL PART -  Final k matrix
     ROW  1
  0.14150312E+00-0.24384213E-02-0.21248555E-04-0.25951444E-07 0.29577665E-20
 -0.15897644E-10
     ROW  2
 -0.24384213E-02-0.48438013E-02-0.18203643E-02-0.70205451E-05 0.63314860E-20
 -0.74417263E-08
     ROW  3
 -0.21248554E-04-0.18203643E-02-0.24704707E-02-0.98361661E-03 0.99658924E-20
 -0.23706802E-05
     ROW  4
 -0.25951412E-07-0.70205450E-05-0.98361661E-03-0.14630841E-02 0.19202161E-19
 -0.61712364E-03
     ROW  5
  0.28043652E-20 0.63206299E-20 0.10635649E-19 0.19357466E-19 0.11888602E-02
 -0.15975440E-19
     ROW  6
 -0.15897628E-10-0.74417138E-08-0.23706802E-05-0.61712364E-03-0.15307191E-19
 -0.96221774E-03
 eigenphases
 -0.5914481E-02 -0.2442225E-02 -0.1154879E-02 -0.2685326E-03  0.1188860E-02
  0.1406097E+00
 eigenphase sum 0.132018E+00  scattering length=  -0.28279
 eps+pi 0.327361E+01  eps+2*pi 0.641520E+01

Iter =   1 c.s. =      0.31415538 angs^2  rmsk=     0.02361638
Time Now =       179.3901  Delta time =         0.2121 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       179.4405  Delta time =         0.0504 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       179.4417  Delta time =         0.0012 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      2.74136121 angs^2  rmsk=     0.09083405
     REAL PART -  Final k matrix
     ROW  1
  0.54492492E+00 0.38843751E-02 0.85108072E-05 0.83041983E-07 0.41142063E-20
  0.25020536E-09
     ROW  2
  0.38843751E-02-0.54361109E-02-0.21155518E-02-0.10831680E-04 0.71579113E-20
 -0.15079209E-07
     ROW  3
  0.85108106E-05-0.21155518E-02-0.28674886E-02-0.11399960E-02 0.11368308E-19
 -0.36598405E-05
     ROW  4
  0.83042030E-07-0.10831680E-04-0.11399960E-02-0.16955128E-02 0.22501307E-19
 -0.71342110E-03
     ROW  5
  0.45124867E-20 0.67336391E-20 0.13185123E-19 0.21859032E-19 0.13739939E-02
 -0.17078206E-19
     ROW  6
  0.25020526E-09-0.15079194E-07-0.36598405E-05-0.71342110E-03-0.18446282E-19
 -0.11142852E-02
 eigenphases
 -0.6715203E-02 -0.2796597E-02 -0.1321694E-02 -0.3072085E-03  0.1373993E-02
  0.4989596E+00
 eigenphase sum 0.489193E+00  scattering length=  -0.98181
 eps+pi 0.363079E+01  eps+2*pi 0.677238E+01

Iter =   1 c.s. =      2.74136121 angs^2  rmsk=     0.09083405
Time Now =       179.6552  Delta time =         0.2135 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       179.7058  Delta time =         0.0505 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       179.7069  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      9.57513619 angs^2  rmsk=    15.92149101
     REAL PART -  Final k matrix
     ROW  1
 -0.95493333E+02-0.18440073E+01-0.13648584E-01-0.53695518E-04-0.10736443E-18
 -0.13435050E-06
     ROW  2
 -0.18440073E+01-0.41513104E-01-0.26411950E-02-0.16178995E-04 0.63621472E-20
 -0.28600422E-07
     ROW  3
 -0.13648584E-01-0.26411950E-02-0.32236654E-02-0.12795145E-02 0.15236153E-19
 -0.51280333E-05
     ROW  4
 -0.53695520E-04-0.16178995E-04-0.12795145E-02-0.19022728E-02 0.25573792E-19
 -0.79881989E-03
     ROW  5
  0.75716007E-19 0.10295410E-19 0.13797091E-19 0.23488326E-19 0.15372895E-02
 -0.19357468E-19
     ROW  6
 -0.13435050E-06-0.28600406E-07-0.51280333E-05-0.79881989E-03-0.20507477E-19
 -0.12492144E-02
 eigenphases
 -0.1560329E+01 -0.7375269E-02 -0.3098331E-02 -0.1462867E-02 -0.3390989E-03
  0.1537288E-02
 eigenphase sum-0.157107E+01  scattering length=**********
 eps+pi 0.157053E+01  eps+2*pi 0.471212E+01

Iter =   1 c.s. =      9.57513619 angs^2  rmsk=    15.92149101
Time Now =       179.9201  Delta time =         0.2132 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       179.9705  Delta time =         0.0504 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
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       179.9717  Delta time =         0.0012 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      4.88436722 angs^2  rmsk=     0.20933625
     REAL PART -  Final k matrix
     ROW  1
 -0.12550702E+01-0.33818222E-01-0.31884523E-03-0.13180777E-05 0.10344363E-19
 -0.34916910E-08
     ROW  2
 -0.33818222E-01-0.70898719E-02-0.26222522E-02-0.19893713E-04 0.94861701E-20
 -0.40424459E-07
     ROW  3
 -0.31884524E-03-0.26222522E-02-0.35451573E-02-0.14072472E-02 0.13794272E-19
 -0.67574762E-05
     ROW  4
 -0.13180777E-05-0.19893713E-04-0.14072472E-02-0.20909469E-02 0.26772591E-19
 -0.87658907E-03
     ROW  5
  0.10546888E-19 0.10997651E-19 0.14674225E-19 0.26039181E-19 0.16850441E-02
 -0.20072521E-19
     ROW  6
 -0.34916911E-08-0.40424442E-07-0.67574762E-05-0.87658907E-03-0.19408384E-19
 -0.13720293E-02
 eigenphases
 -0.8983846E+00 -0.7889065E-02 -0.3350589E-02 -0.1579129E-02 -0.3631782E-03
  0.1685043E-02
 eigenphase sum-0.909882E+00  scattering length=   1.93662
 eps+pi 0.223171E+01  eps+2*pi 0.537330E+01

Iter =   1 c.s. =      4.88436722 angs^2  rmsk=     0.20933625
Time Now =       180.2233  Delta time =         0.2516 End ScatStab
+ Data Record ScatContSym - 'PU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       180.2738  Delta time =         0.0505 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       180.2749  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.80125618 angs^2  rmsk=     0.03831611
     REAL PART -  Final k matrix
     ROW  1
 -0.22921293E+00-0.10820125E-01-0.92559105E-04-0.20318141E-06-0.36785134E-20
 -0.30179091E-09
     ROW  2
 -0.10820125E-01-0.63359056E-02-0.26887294E-02-0.13703466E-04-0.51057664E-20
 -0.17912353E-07
     ROW  3
 -0.92559102E-04-0.26887294E-02-0.33966730E-02-0.13061694E-02-0.58629163E-20
 -0.39333760E-05
     ROW  4
 -0.20318137E-06-0.13703466E-04-0.13061694E-02-0.18709922E-02-0.66590437E-20
 -0.76775723E-03
     ROW  5
 -0.21299170E-20-0.19591472E-20-0.42071006E-20-0.63583424E-20 0.20355749E-02
  0.67684989E-20
     ROW  6
 -0.30179111E-09-0.17912331E-07-0.39333760E-05-0.76775723E-03 0.70559712E-20
 -0.11743121E-02
 eigenphases
 -0.2258188E+00 -0.7639375E-02 -0.2983988E-02 -0.1347031E-02 -0.2830538E-03
  0.2035572E-02
 eigenphase sum-0.236037E+00  scattering length=   0.51221
 eps+pi 0.290556E+01  eps+2*pi 0.604715E+01

Iter =   1 c.s. =      0.80125618 angs^2  rmsk=     0.03831611
Time Now =       180.7151  Delta time =         0.4402 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       180.7656  Delta time =         0.0504 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       180.7667  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      1.05592772 angs^2  rmsk=     0.05183787
     REAL PART -  Final k matrix
     ROW  1
 -0.31015039E+00-0.15074520E-01-0.15794507E-03-0.46241953E-06 0.11333718E-20
 -0.88268817E-09
     ROW  2
 -0.15074520E-01-0.60916663E-02-0.31001397E-02-0.20893286E-04-0.11498369E-20
 -0.35344093E-07
     ROW  3
 -0.15794507E-03-0.31001397E-02-0.39427709E-02-0.15165428E-02-0.70636513E-20
 -0.60745306E-05
     ROW  4
 -0.46241949E-06-0.20893286E-04-0.15165428E-02-0.21695845E-02-0.16307208E-20
 -0.88874411E-03
     ROW  5
  0.19528710E-20-0.45370998E-20-0.95315846E-20-0.52277155E-20 0.23464501E-02
  0.96436135E-20
     ROW  6
 -0.88268844E-09-0.35344071E-07-0.60745306E-05-0.88874411E-03 0.20906581E-20
 -0.13601528E-02
 eigenphases
 -0.3014231E+00 -0.7980606E-02 -0.3198785E-02 -0.1399103E-02 -0.2396528E-03
  0.2346446E-02
 eigenphase sum-0.311895E+00  scattering length=   0.59463
 eps+pi 0.282970E+01  eps+2*pi 0.597129E+01

Iter =   1 c.s. =      1.05592772 angs^2  rmsk=     0.05183787
Time Now =       180.9899  Delta time =         0.2232 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       181.0402  Delta time =         0.0504 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       181.0413  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      1.25148705 angs^2  rmsk=     0.06461856
     REAL PART -  Final k matrix
     ROW  1
 -0.38654525E+00-0.20158089E-01-0.24710476E-03-0.91643250E-06 0.12825794E-21
 -0.21836577E-08
     ROW  2
 -0.20158089E-01-0.49005137E-02-0.34302402E-02-0.28630988E-04-0.82821501E-20
 -0.58367413E-07
     ROW  3
 -0.24710475E-03-0.34302402E-02-0.44230973E-02-0.17048351E-02-0.10825499E-19
 -0.85127940E-05
     ROW  4
 -0.91643248E-06-0.28630988E-04-0.17048351E-02-0.24357156E-02-0.66481243E-20
 -0.99630509E-03
     ROW  5
  0.18873224E-20-0.78198483E-20-0.12712891E-19-0.36456430E-20 0.26187001E-02
  0.38455812E-20
     ROW  6
 -0.21836582E-08-0.58367388E-07-0.85127941E-05-0.99630509E-03 0.48901018E-20
 -0.15252474E-02
 eigenphases
 -0.3697778E+00 -0.7874561E-02 -0.3181661E-02 -0.1227437E-02  0.6151165E-04
  0.2618694E-02
 eigenphase sum-0.379381E+00  scattering length=   0.65768
 eps+pi 0.276221E+01  eps+2*pi 0.590380E+01

Iter =   1 c.s. =      1.25148705 angs^2  rmsk=     0.06461856
Time Now =       181.2646  Delta time =         0.2233 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       181.3151  Delta time =         0.0504 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) =PU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       181.3161  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      1.39800682 angs^2  rmsk=     0.07680678
     REAL PART -  Final k matrix
     ROW  1
 -0.45926489E+00-0.26115780E-01-0.36569174E-03-0.16625908E-05-0.15594910E-19
 -0.48334671E-08
     ROW  2
 -0.26115780E-01-0.27158912E-02-0.36776126E-02-0.36468305E-04-0.16630318E-19
 -0.84988146E-07
     ROW  3
 -0.36569174E-03-0.36776126E-02-0.48487513E-02-0.18774485E-02-0.15581577E-19
 -0.11215244E-04
     ROW  4
 -0.16625909E-05-0.36468304E-04-0.18774485E-02-0.26789819E-02-0.18324338E-20
 -0.10944628E-02
     ROW  5
 -0.13935691E-19-0.16833806E-19-0.18568213E-19-0.44622523E-21 0.28633076E-02
  0.43075230E-20
     ROW  6
 -0.48334682E-08-0.84988116E-07-0.11215244E-04-0.10944628E-02 0.59575293E-20
 -0.16757110E-02
 eigenphases
 -0.4317614E+00 -0.7670018E-02 -0.3093705E-02 -0.9818359E-03  0.1316141E-02
  0.2863300E-02
 eigenphase sum-0.439328E+00  scattering length=   0.70769
 eps+pi 0.270227E+01  eps+2*pi 0.584386E+01

Iter =   1 c.s. =      1.39800682 angs^2  rmsk=     0.07680678
Time Now =       181.5402  Delta time =         0.2241 End ScatStab
+ Data Record ScatContSym - 'DG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       181.5907  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       181.5918  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.01813308 angs^2  rmsk=     0.00481802
     REAL PART -  Final k matrix
     ROW  1
  0.33225250E-01-0.21334408E-02-0.15079678E-04 0.20142197E-20-0.19896042E-07
  0.13902582E-21-0.16863594E-10
     ROW  2
 -0.21334408E-02-0.20584626E-02-0.15843800E-02 0.11879581E-19-0.58180025E-05
  0.18837996E-21-0.58984373E-08
     ROW  3
 -0.15079677E-04-0.15843800E-02-0.18785878E-02 0.16327250E-19-0.92306305E-03
  0.49141373E-20-0.21526983E-05
     ROW  4
  0.87211102E-20 0.15356067E-19 0.17529092E-19 0.25000821E-02-0.22008852E-19
 -0.16268155E-03-0.53797095E-21
     ROW  5
 -0.19896024E-07-0.58180024E-05-0.92306305E-03-0.17126518E-19-0.12680226E-02
  0.18568536E-19-0.59470731E-03
     ROW  6
  0.11460350E-20 0.22737356E-20 0.35768375E-20-0.16268155E-03 0.17907897E-19
  0.73838689E-03-0.19420761E-19
     ROW  7
 -0.16863574E-10-0.58984273E-08-0.21526983E-05 0.80918069E-21-0.59470731E-03
 -0.21187803E-19-0.88011144E-03
 eigenphases
 -0.3794950E-02 -0.1788481E-02 -0.7124653E-03  0.8201821E-04  0.7234901E-03
  0.2514973E-02  0.3334160E-01
 eigenphase sum 0.303662E-01  scattering length=  -0.06469
 eps+pi 0.317196E+01  eps+2*pi 0.631355E+01

Iter =   1 c.s. =      0.01813308 angs^2  rmsk=     0.00481802
Time Now =       181.8249  Delta time =         0.2331 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       181.8754  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       181.8765  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.02698540 angs^2  rmsk=     0.00679057
     REAL PART -  Final k matrix
     ROW  1
  0.47116614E-01-0.19518353E-02-0.19767138E-04 0.83236323E-20-0.28888562E-07
  0.14305101E-20-0.16545823E-10
     ROW  2
 -0.19518353E-02-0.22342942E-02-0.18252934E-02 0.16815721E-19-0.89251690E-05
  0.27219116E-20-0.11865612E-07
     ROW  3
 -0.19767137E-04-0.18252934E-02-0.21720045E-02 0.15337127E-19-0.10673860E-02
  0.55450962E-20-0.33179506E-05
     ROW  4
  0.19836487E-20 0.19570421E-19 0.16241915E-19 0.28803785E-02-0.16492478E-19
 -0.18474214E-03 0.70487186E-21
     ROW  5
 -0.28888541E-07-0.89251689E-05-0.10673860E-02-0.16254623E-19-0.14678345E-02
  0.20364502E-19-0.68693645E-03
     ROW  6
  0.24113379E-20 0.25484870E-20 0.53236276E-20-0.18474214E-03 0.19576502E-19
  0.85543802E-03-0.23133147E-19
     ROW  7
 -0.16545845E-10-0.11865601E-07-0.33179506E-05 0.13439456E-20-0.68693645E-03
 -0.23731576E-19-0.10187522E-02
 eigenphases
 -0.4288647E-02 -0.2025469E-02 -0.7881520E-03  0.1322816E-03  0.8387212E-03
  0.2897087E-02  0.4715875E-01
 eigenphase sum 0.439246E-01  scattering length=  -0.08106
 eps+pi 0.318552E+01  eps+2*pi 0.632711E+01

Iter =   1 c.s. =      0.02698540 angs^2  rmsk=     0.00679057
Time Now =       182.1078  Delta time =         0.2314 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       182.1583  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       182.1594  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.03878505 angs^2  rmsk=     0.00910998
     REAL PART -  Final k matrix
     ROW  1
  0.63430625E-01-0.14891170E-02-0.21787835E-04 0.39009057E-20-0.26316941E-07
 -0.22385891E-20 0.29876133E-10
     ROW  2
 -0.14891170E-02-0.22714523E-02-0.20336318E-02 0.11184356E-19-0.12405280E-04
 -0.59450040E-21-0.20313768E-07
     ROW  3
 -0.21787834E-04-0.20336318E-02-0.24306623E-02 0.16630409E-19-0.11952830E-02
  0.99426002E-21-0.46414848E-05
     ROW  4
  0.85803771E-20 0.14122357E-19 0.18236799E-19 0.32128282E-02-0.14051155E-19
 -0.20316610E-03 0.12522259E-20
     ROW  5
 -0.26316914E-07-0.12405280E-04-0.11952830E-02-0.14520970E-19-0.16450007E-02
  0.19372473E-19-0.76852549E-03
     ROW  6
 -0.10686671E-20 0.82368865E-21 0.17546427E-21-0.20316610E-03 0.16729969E-19
  0.95941246E-03-0.21054848E-19
     ROW  7
  0.29876097E-10-0.20313755E-07-0.46414848E-05 0.18304822E-20-0.76852549E-03
 -0.21039265E-19-0.11416081E-02
 eigenphases
 -0.4679960E-02 -0.2213402E-02 -0.8351454E-03  0.2060792E-03  0.9412414E-03
  0.3230988E-02  0.6337937E-01
 eigenphase sum 0.600292E-01  scattering length=  -0.09914
 eps+pi 0.320162E+01  eps+2*pi 0.634321E+01

Iter =   1 c.s. =      0.03878505 angs^2  rmsk=     0.00910998
Time Now =       182.3921  Delta time =         0.2326 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       182.4425  Delta time =         0.0505 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) =DG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    11
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =   10
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       182.4436  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.05346976 angs^2  rmsk=     0.01173291
     REAL PART -  Final k matrix
     ROW  1
  0.81850505E-01-0.74570113E-03-0.19791421E-04 0.50344904E-20 0.85177139E-09
 -0.12019941E-20 0.18385032E-09
     ROW  2
 -0.74570113E-03-0.21535253E-02-0.22160089E-02 0.17862098E-19-0.16176687E-04
  0.14936489E-20-0.31276041E-07
     ROW  3
 -0.19791419E-04-0.22160089E-02-0.26637768E-02 0.13706809E-19-0.13116133E-02
  0.39338778E-20-0.61065130E-05
     ROW  4
  0.29873270E-20 0.16363754E-19 0.13383284E-19 0.35109771E-02-0.17591417E-19
 -0.21893108E-03 0.22501071E-20
     ROW  5
  0.85179994E-09-0.16176687E-04-0.13116133E-02-0.15090171E-19-0.18061433E-02
  0.25808423E-19-0.84264281E-03
     ROW  6
 -0.15355411E-20 0.30237255E-20 0.28529776E-20-0.21893108E-03 0.25772575E-19
  0.10541506E-02-0.26938930E-19
     ROW  7
  0.18385028E-09-0.31276027E-07-0.61065130E-05 0.12031061E-20-0.84264281E-03
 -0.26940126E-19-0.12532888E-02
 eigenphases
 -0.4987909E-02 -0.2359522E-02 -0.8543455E-03  0.3184693E-03  0.1034793E-02
  0.3530319E-02  0.8167503E-01
 eigenphase sum 0.783568E-01  scattering length=  -0.11824
 eps+pi 0.321995E+01  eps+2*pi 0.636154E+01

Iter =   1 c.s. =      0.05346976 angs^2  rmsk=     0.01173291
Time Now =       182.6762  Delta time =         0.2326 End ScatStab
+ Data Record ScatContSym - 'DU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       182.7267  Delta time =         0.0505 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       182.7278  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00041500 angs^2  rmsk=     0.00101988
     REAL PART -  Final k matrix
     ROW  1
  0.17544495E-02-0.20962628E-02-0.10115223E-04 0.37605255E-20-0.12359091E-07
     ROW  2
 -0.20962628E-02-0.22030295E-02-0.11938228E-02 0.90597171E-20-0.34532141E-05
     ROW  3
 -0.10115223E-04-0.11938228E-02-0.15442176E-02 0.22842602E-19-0.73212493E-03
     ROW  4
  0.39863718E-20 0.11368972E-19 0.26428665E-19 0.13684115E-02-0.21567228E-19
     ROW  5
 -0.12359075E-07-0.34532140E-05-0.73212493E-03-0.19483916E-19-0.10506818E-02
 eigenphases
 -0.3728552E-02 -0.1650662E-02 -0.3775172E-03  0.1368411E-02  0.2713264E-02
 eigenphase sum-0.167506E-02  scattering length=   0.00357
 eps+pi 0.313992E+01  eps+2*pi 0.628151E+01

Iter =   1 c.s. =      0.00041500 angs^2  rmsk=     0.00101988
Time Now =       182.9053  Delta time =         0.1775 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       182.9557  Delta time =         0.0504 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       182.9568  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00049422 angs^2  rmsk=     0.00128516
     REAL PART -  Final k matrix
     ROW  1
  0.33633558E-02-0.23610208E-02-0.15206809E-04 0.67083818E-20-0.23939302E-07
     ROW  2
 -0.23610208E-02-0.25321832E-02-0.13802154E-02 0.75887033E-20-0.53174267E-05
     ROW  3
 -0.15206809E-04-0.13802154E-02-0.17871572E-02 0.28554312E-19-0.84637165E-03
     ROW  4
  0.58604737E-20 0.82544658E-20 0.26105424E-19 0.15817434E-02-0.22864799E-19
     ROW  5
 -0.23939285E-07-0.53174267E-05-0.84637165E-03-0.24032297E-19-0.12161296E-02
 eigenphases
 -0.4170201E-02 -0.1838039E-02 -0.3908030E-03  0.1581742E-02  0.4226930E-02
 eigenphase sum-0.590371E-03  scattering length=   0.00109
 eps+pi 0.314100E+01  eps+2*pi 0.628259E+01

Iter =   1 c.s. =      0.00049422 angs^2  rmsk=     0.00128516
Time Now =       183.1338  Delta time =         0.1770 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       183.1842  Delta time =         0.0504 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       183.1853  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00065676 angs^2  rmsk=     0.00165638
     REAL PART -  Final k matrix
     ROW  1
  0.56662335E-02-0.25507573E-02-0.20550202E-04-0.72115719E-20-0.38780922E-07
     ROW  2
 -0.25507573E-02-0.28106607E-02-0.15449730E-02 0.66749196E-20-0.74301508E-05
     ROW  3
 -0.20550201E-04-0.15449730E-02-0.20024328E-02 0.36710456E-19-0.94754212E-03
     ROW  4
 -0.80034605E-20 0.52520556E-20 0.38534670E-19 0.17701154E-02-0.31079151E-19
     ROW  5
 -0.38780903E-07-0.74301508E-05-0.94754212E-03-0.29038710E-19-0.13628143E-02
 eigenphases
 -0.4525330E-02 -0.1985635E-02 -0.3924668E-03  0.1770114E-02  0.6393704E-02
 eigenphase sum 0.126039E-02  scattering length=  -0.00208
 eps+pi 0.314285E+01  eps+2*pi 0.628445E+01

Iter =   1 c.s. =      0.00065676 angs^2  rmsk=     0.00165638
Time Now =       183.6215  Delta time =         0.4361 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       183.6719  Delta time =         0.0504 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) =DU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       183.6730  Delta time =         0.0012 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00094319 angs^2  rmsk=     0.00217448
     REAL PART -  Final k matrix
     ROW  1
  0.87157541E-02-0.26675792E-02-0.25810223E-04 0.86372860E-21-0.55274783E-07
     ROW  2
 -0.26675792E-02-0.30451218E-02-0.16941404E-02 0.21484579E-19-0.97606035E-05
     ROW  3
 -0.25810223E-04-0.16941404E-02-0.21980641E-02 0.38316769E-19-0.10395074E-02
     ROW  4
  0.11177485E-20 0.21951519E-19 0.38376626E-19 0.19407577E-02-0.29426956E-19
     ROW  5
 -0.55274760E-07-0.97606035E-05-0.10395074E-02-0.29296970E-19-0.14962333E-02
 eigenphases
 -0.4827597E-02 -0.2109492E-02 -0.3889481E-03  0.1940755E-02  0.9302144E-02
 eigenphase sum 0.391686E-02  scattering length=  -0.00590
 eps+pi 0.314551E+01  eps+2*pi 0.628710E+01

Iter =   1 c.s. =      0.00094319 angs^2  rmsk=     0.00217448
Time Now =       183.8507  Delta time =         0.1777 End ScatStab
+ Data Record ScatContSym - 'FG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       183.9013  Delta time =         0.0505 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       183.9023  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00024149 angs^2  rmsk=     0.00064832
     REAL PART -  Final k matrix
     ROW  1
  0.22764941E-02-0.12135185E-02-0.10423429E-19-0.40759304E-05-0.50453981E-20
 -0.38243309E-08
     ROW  2
 -0.12135185E-02-0.90573770E-03-0.52602887E-19-0.82370378E-03-0.14784722E-20
 -0.18133721E-05
     ROW  3
 -0.11072444E-19-0.50514283E-19 0.15814645E-02 0.55223463E-19-0.26906166E-03
 -0.36522884E-20
     ROW  4
 -0.40759303E-05-0.82370378E-03 0.56865459E-19-0.94435396E-03-0.25393702E-19
 -0.55756421E-03
     ROW  5
 -0.46931174E-20-0.25645846E-20-0.26906166E-03-0.24643658E-19 0.33795636E-03
  0.60089941E-19
     ROW  6
 -0.38243241E-08-0.18133721E-05-0.28103145E-20-0.55756421E-03 0.58118602E-19
 -0.74351936E-03
 eigenphases
 -0.2041544E-02 -0.9369261E-03 -0.4487265E-04  0.2822355E-03  0.1637184E-02
  0.2706223E-02
 eigenphase sum 0.160230E-02  scattering length=  -0.00341
 eps+pi 0.314319E+01  eps+2*pi 0.628479E+01

Iter =   1 c.s. =      0.00024149 angs^2  rmsk=     0.00064832
Time Now =       184.2964  Delta time =         0.3941 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       184.3469  Delta time =         0.0505 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       184.3481  Delta time =         0.0012 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00024980 angs^2  rmsk=     0.00076139
     REAL PART -  Final k matrix
     ROW  1
  0.27862022E-02-0.13768292E-02 0.34010128E-20-0.61922883E-05-0.56020778E-20
 -0.75966401E-08
     ROW  2
 -0.13768292E-02-0.10341081E-02-0.72306103E-19-0.94886466E-03-0.42056789E-21
 -0.27874204E-05
     ROW  3
  0.25419061E-20-0.70848653E-19 0.18292587E-02 0.68450857E-19-0.30687305E-03
 -0.35435846E-20
     ROW  4
 -0.61922883E-05-0.94886466E-03 0.69457615E-19-0.10905950E-02-0.32125141E-19
 -0.64314013E-03
     ROW  5
 -0.62069783E-20-0.18694899E-20-0.30687305E-03-0.31116509E-19 0.39335162E-03
  0.68032010E-19
     ROW  6
 -0.75966321E-08-0.27874204E-05-0.23762443E-20-0.64314013E-03 0.67822166E-19
 -0.85992000E-03
 eigenphases
 -0.2339005E-02 -0.1067961E-02 -0.4217853E-04  0.3305181E-03  0.1892090E-02
  0.3250717E-02
 eigenphase sum 0.202418E-02  scattering length=  -0.00373
 eps+pi 0.314362E+01  eps+2*pi 0.628521E+01

Iter =   1 c.s. =      0.00024980 angs^2  rmsk=     0.00076139
Time Now =       184.5285  Delta time =         0.1804 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       184.5789  Delta time =         0.0504 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       184.5800  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00026128 angs^2  rmsk=     0.00087061
     REAL PART -  Final k matrix
     ROW  1
  0.33329534E-02-0.15105689E-02-0.15682486E-19-0.85248186E-05 0.33765738E-20
 -0.12846413E-07
     ROW  2
 -0.15105689E-02-0.11423091E-02-0.75237207E-19-0.10584944E-02-0.13788396E-19
 -0.38888573E-05
     ROW  3
 -0.13259900E-19-0.76719403E-19 0.20484554E-02 0.73243788E-19-0.33896278E-03
  0.25941985E-20
     ROW  4
 -0.85248185E-05-0.10584944E-02 0.73758878E-19-0.12193464E-02-0.34200108E-19
 -0.71852686E-03
     ROW  5
  0.23437172E-20-0.11049685E-19-0.33896278E-03-0.35494017E-19 0.44319433E-03
  0.75817886E-19
     ROW  6
 -0.12846405E-07-0.38888573E-05 0.18670847E-20-0.71852686E-03 0.75445657E-19
 -0.96281112E-03
 eigenphases
 -0.2593974E-02 -0.1177204E-02 -0.3460783E-04  0.3745548E-03  0.2117092E-02
  0.3814260E-02
 eigenphase sum 0.250012E-02  scattering length=  -0.00412
 eps+pi 0.314409E+01  eps+2*pi 0.628569E+01

Iter =   1 c.s. =      0.00026128 angs^2  rmsk=     0.00087061
Time Now =       184.7608  Delta time =         0.1808 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       184.8113  Delta time =         0.0505 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) =FG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   14
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       184.8124  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00027695 angs^2  rmsk=     0.00098188
     REAL PART -  Final k matrix
     ROW  1
  0.39438435E-02-0.16208033E-02-0.20565958E-19-0.11012259E-04-0.50387186E-20
 -0.19540814E-07
     ROW  2
 -0.16208033E-02-0.12349603E-02-0.60921923E-19-0.11570465E-02-0.41112178E-20
 -0.51026097E-05
     ROW  3
 -0.18273904E-19-0.61057669E-19 0.22473683E-02 0.83504532E-19-0.36689852E-03
 -0.31344004E-20
     ROW  4
 -0.11012259E-04-0.11570465E-02 0.82968177E-19-0.13356210E-02-0.36653535E-19
 -0.78672363E-03
     ROW  5
 -0.48038788E-20-0.43308033E-20-0.36689852E-03-0.38768042E-19 0.48918090E-03
  0.80371405E-19
     ROW  6
 -0.19540805E-07-0.51026097E-05-0.27402701E-20-0.78672363E-03 0.80517858E-19
 -0.10561105E-02
 eigenphases
 -0.2817642E-02 -0.1269704E-02 -0.2224966E-04  0.4156885E-03  0.2320856E-02
  0.4426727E-02
 eigenphase sum 0.305368E-02  scattering length=  -0.00460
 eps+pi 0.314465E+01  eps+2*pi 0.628624E+01

Iter =   1 c.s. =      0.00027695 angs^2  rmsk=     0.00098188
Time Now =       184.9956  Delta time =         0.1833 End ScatStab
+ Data Record ScatContSym - 'FU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       185.0462  Delta time =         0.0506 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       185.0473  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00266473 angs^2  rmsk=     0.00215377
     REAL PART -  Final k matrix
     ROW  1
  0.12189380E-01-0.12431452E-02 0.84690422E-19-0.54065672E-05 0.71557795E-20
 -0.58687096E-08
     ROW  2
 -0.12431452E-02-0.27107430E-03 0.14284910E-18-0.10118606E-02 0.90957764E-20
 -0.27247921E-05
     ROW  3
  0.84124008E-19 0.14466359E-18 0.31427570E-02-0.11119578E-18-0.22203408E-03
  0.27317666E-20
     ROW  4
 -0.54065671E-05-0.10118606E-02-0.10557754E-18-0.10036616E-02 0.96380728E-19
 -0.67328523E-03
     ROW  5
  0.64359340E-20 0.10164551E-19-0.22203408E-03 0.96631809E-19 0.77310509E-03
 -0.15035102E-18
     ROW  6
 -0.58687011E-08-0.27247921E-05 0.98158880E-21-0.67328523E-03-0.14954982E-18
 -0.84520380E-03
 eigenphases
 -0.2017834E-02 -0.7118160E-03  0.4862281E-03  0.7524801E-03  0.3163371E-02
  0.1231224E-01
 eigenphase sum 0.139847E-01  scattering length=  -0.02978
 eps+pi 0.315558E+01  eps+2*pi 0.629717E+01

Iter =   1 c.s. =      0.00266473 angs^2  rmsk=     0.00215377
Time Now =       185.2495  Delta time =         0.2022 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       185.2999  Delta time =         0.0504 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       185.3010  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00280495 angs^2  rmsk=     0.00255163
     REAL PART -  Final k matrix
     ROW  1
  0.14507727E-01-0.13464281E-02 0.11370956E-18-0.79549905E-05 0.63545611E-20
 -0.11037535E-07
     ROW  2
 -0.13464281E-02-0.27108493E-03 0.17673091E-18-0.11614869E-02 0.10775109E-19
 -0.41754223E-05
     ROW  3
  0.11223528E-18 0.16601126E-18 0.36179268E-02-0.12772000E-18-0.25147486E-03
  0.55307313E-20
     ROW  4
 -0.79549904E-05-0.11614869E-02-0.13518742E-18-0.11561041E-02 0.11346139E-18
 -0.77662113E-03
     ROW  5
  0.92536236E-20 0.11233000E-19-0.25147486E-03 0.11203350E-18 0.89684309E-03
 -0.17406919E-18
     ROW  6
 -0.11037527E-07-0.41754223E-05 0.78722658E-20-0.77662113E-03-0.17509230E-18
 -0.97697744E-03
 eigenphases
 -0.2310497E-02 -0.8046327E-03  0.5887070E-03  0.8737974E-03  0.3640956E-02
  0.1462894E-01
 eigenphase sum 0.166173E-01  scattering length=  -0.03065
 eps+pi 0.315821E+01  eps+2*pi 0.629980E+01

Iter =   1 c.s. =      0.00280495 angs^2  rmsk=     0.00255163
Time Now =       185.4978  Delta time =         0.1968 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       185.5483  Delta time =         0.0504 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       185.5493  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00302187 angs^2  rmsk=     0.00296117
     REAL PART -  Final k matrix
     ROW  1
  0.16928533E-01-0.13976383E-02 0.15580503E-18-0.10529956E-04 0.87211086E-20
 -0.17350659E-07
     ROW  2
 -0.13976383E-02-0.25066747E-03 0.18746705E-18-0.12907881E-02 0.22171383E-19
 -0.58062436E-05
     ROW  3
  0.15676406E-18 0.18547171E-18 0.40324353E-02-0.14932534E-18-0.27576020E-03
  0.35873999E-20
     ROW  4
 -0.10529956E-04-0.12907881E-02-0.14238487E-18-0.12892252E-02 0.10939221E-18
 -0.86751578E-03
     ROW  5
  0.54745639E-20 0.22871284E-19-0.27576020E-03 0.11090162E-18 0.10072366E-02
 -0.18915262E-18
     ROW  6
 -0.17350649E-07-0.58062436E-05 0.42772727E-21-0.86751578E-03-0.18706493E-18
 -0.10933387E-02
 eigenphases
 -0.2560869E-02 -0.8789465E-03  0.6931454E-03  0.9823050E-03  0.4057344E-02
  0.1704033E-01
 eigenphase sum 0.193333E-01  scattering length=  -0.03190
 eps+pi 0.316093E+01  eps+2*pi 0.630252E+01

Iter =   1 c.s. =      0.00302187 angs^2  rmsk=     0.00296117
Time Now =       185.7447  Delta time =         0.1954 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       185.7952  Delta time =         0.0504 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) =FU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =    10
Number of asymptotic solutions on the right (NAsymR) =     6
Number of asymptotic solutions on the left (NAsymL) =     6
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    8
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   15
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       185.7962  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00331724 angs^2  rmsk=     0.00339879
     REAL PART -  Final k matrix
     ROW  1
  0.19542792E-01-0.14020422E-02 0.16689229E-18-0.12961722E-04 0.87174774E-20
 -0.23929156E-07
     ROW  2
 -0.14020422E-02-0.20850837E-03 0.20870607E-18-0.14051815E-02 0.21043287E-19
 -0.75906981E-05
     ROW  3
  0.16911609E-18 0.21051765E-18 0.44034596E-02-0.15836249E-18-0.29624810E-03
  0.24869950E-20
     ROW  4
 -0.12961721E-04-0.14051815E-02-0.16109451E-18-0.14083928E-02 0.13267064E-18
 -0.94958441E-03
     ROW  5
  0.10036697E-19 0.21403748E-19-0.29624810E-03 0.13659891E-18 0.11082610E-02
 -0.21220436E-18
     ROW  6
 -0.23929144E-07-0.75906981E-05 0.31990210E-20-0.94958441E-03-0.20984753E-18
 -0.11987524E-02
 eigenphases
 -0.2779898E-02 -0.9385360E-03  0.8034064E-03  0.1081839E-02  0.4429852E-02
  0.1963965E-01
 eigenphase sum 0.222363E-01  scattering length=  -0.03349
 eps+pi 0.316383E+01  eps+2*pi 0.630542E+01

Iter =   1 c.s. =      0.00331724 angs^2  rmsk=     0.00339879
Time Now =       186.4116  Delta time =         0.6154 End ScatStab
+ Data Record ScatContSym - 'GG'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       186.4623  Delta time =         0.0507 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       186.4633  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00128695 angs^2  rmsk=     0.00128288
     REAL PART -  Final k matrix
     ROW  1
  0.77324092E-02-0.14189240E-17-0.73418153E-03 0.11115611E-20-0.21338527E-05
  0.32541890E-20-0.17827235E-08
     ROW  2
 -0.14350817E-17 0.40654379E-02 0.67869728E-18-0.31465994E-03-0.23228682E-19
 -0.46627392E-06 0.19676466E-20
     ROW  3
 -0.73418152E-03 0.68241549E-18 0.42816865E-03-0.55508235E-18-0.68773538E-03
 -0.69098165E-20-0.13873894E-05
     ROW  4
 -0.29222862E-20-0.31465994E-03-0.55312352E-18 0.77283470E-03 0.65662652E-18
 -0.36137522E-03-0.30104872E-19
     ROW  5
 -0.21338527E-05-0.19474160E-19-0.68773538E-03 0.65620252E-18-0.49421434E-03
 -0.27707069E-18-0.50601049E-03
     ROW  6
 -0.14351267E-20-0.46627392E-06-0.92717027E-20-0.36137522E-03-0.28019053E-18
 -0.11336118E-04 0.49952255E-18
     ROW  7
 -0.17827202E-08-0.18742443E-21-0.13873894E-05-0.27906503E-19-0.50601049E-03
  0.49921714E-18-0.55281812E-03
 eigenphases
 -0.1195934E-02 -0.2815250E-03 -0.1556586E-03  0.7850000E-03  0.8870783E-03
  0.4095494E-02  0.7805846E-02
 eigenphase sum 0.119403E-01  scattering length=  -0.02543
 eps+pi 0.315353E+01  eps+2*pi 0.629513E+01

Iter =   1 c.s. =      0.00128695 angs^2  rmsk=     0.00128288
Time Now =       186.6512  Delta time =         0.1879 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       186.7017  Delta time =         0.0505 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       186.7028  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00127740 angs^2  rmsk=     0.00147585
     REAL PART -  Final k matrix
     ROW  1
  0.89005533E-02-0.16697826E-17-0.81469970E-03 0.36205064E-20-0.31984634E-05
  0.27934349E-20-0.34777443E-08
     ROW  2
 -0.16732411E-17 0.46758750E-02 0.80858870E-18-0.35485539E-03-0.21229688E-19
 -0.70633831E-06 0.23946137E-20
     ROW  3
 -0.81469970E-03 0.81622705E-18 0.51538983E-03-0.64364016E-18-0.78797009E-03
 -0.79596628E-20-0.21245792E-05
     ROW  4
  0.17680988E-20-0.35485539E-03-0.64098382E-18 0.89917036E-03 0.76192185E-18
 -0.41369072E-03-0.34350473E-19
     ROW  5
 -0.31984634E-05-0.29053615E-19-0.78797009E-03 0.76487968E-18-0.56710030E-03
 -0.32387283E-18-0.58253617E-03
     ROW  6
  0.69853798E-21-0.70633831E-06-0.96858127E-20-0.41369072E-03-0.32087992E-18
 -0.10589206E-04 0.58203405E-18
     ROW  7
 -0.34777404E-08 0.24265692E-20-0.21245792E-05-0.36088806E-19-0.58253617E-03
  0.57919936E-18-0.63837068E-03
 eigenphases
 -0.1371986E-02 -0.3176170E-03 -0.1740479E-03  0.9205460E-03  0.1029273E-02
  0.4709196E-02  0.8979288E-02
 eigenphase sum 0.137747E-01  scattering length=  -0.02541
 eps+pi 0.315537E+01  eps+2*pi 0.629696E+01

Iter =   1 c.s. =      0.00127740 angs^2  rmsk=     0.00147585
Time Now =       186.8901  Delta time =         0.1872 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       186.9406  Delta time =         0.0505 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       186.9417  Delta time =         0.0012 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00127324 angs^2  rmsk=     0.00164738
     REAL PART -  Final k matrix
     ROW  1
  0.99475059E-02-0.16388062E-17-0.87375450E-03 0.60033955E-19-0.43450262E-05
  0.14695840E-19-0.57773885E-08
     ROW  2
 -0.16419868E-17 0.52070686E-02 0.79902393E-18-0.38741341E-03-0.33697375E-19
 -0.97117118E-06-0.65128289E-20
     ROW  3
 -0.87375450E-03 0.80106797E-18 0.60006874E-03-0.76299675E-18-0.87423845E-03
  0.43413844E-19-0.29529472E-05
     ROW  4
  0.54221888E-19-0.38741341E-03-0.76058814E-18 0.10127712E-02 0.62496408E-18
 -0.45866762E-03-0.51232965E-19
     ROW  5
 -0.43450262E-05-0.36153524E-19-0.87423845E-03 0.62618673E-18-0.62995603E-03
 -0.66891304E-18-0.64954513E-03
     ROW  6
  0.13549047E-19-0.97117118E-06 0.42903699E-19-0.45866762E-03-0.66440492E-18
 -0.90362535E-05 0.56268255E-18
     ROW  7
 -0.57773843E-08-0.55830522E-20-0.29529472E-05-0.50080854E-19-0.64954513E-03
  0.56106581E-18-0.71364033E-03
 eigenphases
 -0.1524198E-02 -0.3466217E-03 -0.1883875E-03  0.1045767E-02  0.1156317E-02
  0.5242825E-02  0.1002870E-01
 eigenphase sum 0.154144E-01  scattering length=  -0.02543
 eps+pi 0.315701E+01  eps+2*pi 0.629860E+01

Iter =   1 c.s. =      0.00127324 angs^2  rmsk=     0.00164738
Time Now =       187.1291  Delta time =         0.1874 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       187.1795  Delta time =         0.0504 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) =GG
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    9
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       187.1807  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00127537 angs^2  rmsk=     0.00180614
     REAL PART -  Final k matrix
     ROW  1
  0.10928612E-01-0.19177004E-17-0.91591861E-03-0.28771277E-20-0.55393090E-05
  0.16238577E-20-0.86332921E-08
     ROW  2
 -0.19174491E-17 0.56815804E-02 0.96846052E-18-0.41431611E-03-0.39080965E-19
 -0.12558064E-05 0.51926162E-20
     ROW  3
 -0.91591861E-03 0.96363193E-18 0.68422549E-03-0.77090051E-18-0.95040463E-03
 -0.83062502E-20-0.38600258E-05
     ROW  4
 -0.14951583E-20-0.41431611E-03-0.77785397E-18 0.11175251E-02 0.92512053E-18
 -0.49835652E-03-0.42149887E-19
     ROW  5
 -0.55393089E-05-0.39557580E-19-0.95040463E-03 0.92447606E-18-0.68552172E-03
 -0.39030466E-18-0.70979668E-03
     ROW  6
 -0.32866452E-21-0.12558064E-05-0.89876340E-20-0.49835652E-03-0.39066156E-18
 -0.68214560E-05 0.70617922E-18
     ROW  7
 -0.86332874E-08 0.36591461E-20-0.38600258E-05-0.40422342E-19-0.70979668E-03
  0.70315994E-18-0.78157273E-03
 eigenphases
 -0.1659235E-02 -0.3702224E-03 -0.1997087E-03  0.1164813E-02  0.1272773E-02
  0.5719157E-02  0.1100994E-01
 eigenphase sum 0.169375E-01  scattering length=  -0.02551
 eps+pi 0.315853E+01  eps+2*pi 0.630012E+01

Iter =   1 c.s. =      0.00127537 angs^2  rmsk=     0.00180614
Time Now =       187.3692  Delta time =         0.1886 End ScatStab
+ Data Record ScatContSym - 'GU'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       187.4197  Delta time =         0.0505 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       187.4209  Delta time =         0.0012 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00018048 angs^2  rmsk=     0.00067258
     REAL PART -  Final k matrix
     ROW  1
  0.23184173E-02-0.70455594E-18-0.76736264E-03 0.13288450E-19-0.18489009E-05
     ROW  2
 -0.69799007E-18 0.18292503E-02 0.36159794E-18-0.36617552E-03-0.38222711E-20
     ROW  3
 -0.76736264E-03 0.35629637E-18-0.25535103E-03-0.37620089E-18-0.59202449E-03
     ROW  4
  0.11837839E-19-0.36617552E-03-0.37676286E-18 0.25209932E-03 0.33814905E-18
     ROW  5
 -0.18489008E-05-0.27103946E-20-0.59202449E-03 0.33450065E-18-0.55873292E-03
 eigenphases
 -0.1089465E-02  0.5587199E-04  0.1712291E-03  0.1910118E-02  0.2537921E-02
 eigenphase sum 0.358568E-02  scattering length=  -0.00764
 eps+pi 0.314518E+01  eps+2*pi 0.628677E+01

Iter =   1 c.s. =      0.00018048 angs^2  rmsk=     0.00067258
Time Now =       187.5777  Delta time =         0.1568 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       187.6281  Delta time =         0.0504 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       187.6292  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00018250 angs^2  rmsk=     0.00078097
     REAL PART -  Final k matrix
     ROW  1
  0.27166392E-02-0.79063814E-18-0.87187909E-03 0.17449260E-19-0.28140414E-05
     ROW  2
 -0.79131390E-18 0.21185908E-02 0.41020679E-18-0.41724007E-03-0.22121863E-20
     ROW  3
 -0.87187909E-03 0.41281152E-18-0.28575843E-03-0.43834720E-18-0.68075125E-03
     ROW  4
  0.15551210E-19-0.41724007E-03-0.43508279E-18 0.29547096E-03 0.38915101E-18
     ROW  5
 -0.28140414E-05-0.57290271E-20-0.68075125E-03 0.38629705E-18-0.64401852E-03
 eigenphases
 -0.1247213E-02  0.7388157E-04  0.2045187E-03  0.2209540E-02  0.2960186E-02
 eigenphase sum 0.420091E-02  scattering length=  -0.00775
 eps+pi 0.314579E+01  eps+2*pi 0.628739E+01

Iter =   1 c.s. =      0.00018250 angs^2  rmsk=     0.00078097
Time Now =       187.7863  Delta time =         0.1571 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       187.8367  Delta time =         0.0504 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       187.8379  Delta time =         0.0012 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00018476 angs^2  rmsk=     0.00087853
     REAL PART -  Final k matrix
     ROW  1
  0.30846745E-02-0.82727909E-18-0.95896292E-03 0.12293668E-18-0.38867475E-05
     ROW  2
 -0.82597112E-18 0.23755634E-02 0.29345627E-18-0.46035278E-03-0.38808756E-19
     ROW  3
 -0.95896292E-03 0.28681121E-18-0.30921530E-03-0.73539437E-18-0.75803213E-03
     ROW  4
  0.12047056E-18-0.46035278E-03-0.73083035E-18 0.33521001E-03 0.26718715E-18
     ROW  5
 -0.38867475E-05-0.39795944E-19-0.75803213E-03 0.26880239E-18-0.71867747E-03
 eigenphases
 -0.1382541E-02  0.9332980E-04  0.2361525E-03  0.2474616E-02  0.3345981E-02
 eigenphase sum 0.476754E-02  scattering length=  -0.00786
 eps+pi 0.314636E+01  eps+2*pi 0.628795E+01

Iter =   1 c.s. =      0.00018476 angs^2  rmsk=     0.00087853
Time Now =       187.9947  Delta time =         0.1569 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       188.0451  Delta time =         0.0504 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) =GU
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     7
Number of asymptotic solutions on the right (NAsymR) =     5
Number of asymptotic solutions on the left (NAsymL) =     5
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       188.0462  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00018737 angs^2  rmsk=     0.00096914
     REAL PART -  Final k matrix
     ROW  1
  0.34363838E-02-0.10490180E-17-0.10330645E-02 0.12310428E-19-0.50470996E-05
     ROW  2
 -0.10494276E-17 0.26097286E-02 0.48275986E-18-0.49765829E-03 0.48218336E-20
     ROW  3
 -0.10330645E-02 0.48268946E-18-0.32732354E-03-0.53633588E-18-0.82711673E-03
     ROW  4
  0.11576115E-19-0.49765829E-03-0.53558862E-18 0.37251211E-03 0.47391410E-18
     ROW  5
 -0.50470996E-05 0.24240419E-20-0.82711673E-03 0.46731930E-18-0.78572099E-03
 eigenphases
 -0.1501572E-02  0.1143641E-03  0.2668050E-03  0.2715429E-02  0.3710531E-02
 eigenphase sum 0.530556E-02  scattering length=  -0.00799
 eps+pi 0.314690E+01  eps+2*pi 0.628849E+01

Iter =   1 c.s. =      0.00018737 angs^2  rmsk=     0.00096914
Time Now =       188.2051  Delta time =         0.1589 End ScatStab
+ Data Record ScatContSym - 'A2G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       188.2556  Delta time =         0.0505 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     2
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    2
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       188.2566  Delta time =         0.0010 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00004548 angs^2  rmsk=     0.00168815
     REAL PART -  Final k matrix
     ROW  1
  0.16881471E-02
 eigenphases
  0.1688146E-02
 eigenphase sum 0.168815E-02  scattering length=  -0.00360
 eps+pi 0.314328E+01  eps+2*pi 0.628487E+01

Iter =   1 c.s. =      0.00004548 angs^2  rmsk=     0.00168815
Time Now =       188.3459  Delta time =         0.0892 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       188.3965  Delta time =         0.0506 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     2
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    2
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       188.3991  Delta time =         0.0026 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00004538 angs^2  rmsk=     0.00194714
     REAL PART -  Final k matrix
     ROW  1
  0.19471443E-02
 eigenphases
  0.1947142E-02
 eigenphase sum 0.194714E-02  scattering length=  -0.00359
 eps+pi 0.314354E+01  eps+2*pi 0.628513E+01

Iter =   1 c.s. =      0.00004538 angs^2  rmsk=     0.00194714
Time Now =       188.4836  Delta time =         0.0846 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       188.5340  Delta time =         0.0504 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     2
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    2
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       188.5370  Delta time =         0.0030 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00004527 angs^2  rmsk=     0.00217423
     REAL PART -  Final k matrix
     ROW  1
  0.21742286E-02
 eigenphases
  0.2174225E-02
 eigenphase sum 0.217423E-02  scattering length=  -0.00359
 eps+pi 0.314377E+01  eps+2*pi 0.628536E+01

Iter =   1 c.s. =      0.00004527 angs^2  rmsk=     0.00217423
Time Now =       188.6219  Delta time =         0.0849 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       188.6723  Delta time =         0.0504 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) =A2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     2
Number of asymptotic solutions on the right (NAsymR) =     1
Number of asymptotic solutions on the left (NAsymL) =     1
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    2
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       188.6754  Delta time =         0.0030 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00004514 angs^2  rmsk=     0.00237848
     REAL PART -  Final k matrix
     ROW  1
  0.23784782E-02
 eigenphases
  0.2378474E-02
 eigenphase sum 0.237847E-02  scattering length=  -0.00358
 eps+pi 0.314397E+01  eps+2*pi 0.628556E+01

Iter =   1 c.s. =      0.00004514 angs^2  rmsk=     0.00237848
Time Now =       188.7603  Delta time =         0.0849 End ScatStab
+ Data Record ScatContSym - 'A2U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       188.8109  Delta time =         0.0506 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       188.8616  Delta time =         0.0508 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       188.9124  Delta time =         0.0508 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       188.9631  Delta time =         0.0507 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) =A2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
No asymptotic partial waves with this value of LMaxK
+ Data Record ScatContSym - 'B1G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       189.0151  Delta time =         0.0520 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.0163  Delta time =         0.0012 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00008650 angs^2  rmsk=     0.00077602
     REAL PART -  Final k matrix
     ROW  1
  0.20962358E-02-0.51773445E-03-0.92063952E-06
     ROW  2
 -0.51773445E-03 0.79434792E-04-0.44046153E-03
     ROW  3
 -0.92063952E-06-0.44046153E-03-0.30853303E-03
 eigenphases
 -0.6275661E-03  0.2690353E-03  0.2225665E-02
 eigenphase sum 0.186713E-02  scattering length=  -0.00398
 eps+pi 0.314346E+01  eps+2*pi 0.628505E+01

Iter =   1 c.s. =      0.00008650 angs^2  rmsk=     0.00077602
Time Now =       189.1316  Delta time =         0.1153 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       189.1820  Delta time =         0.0504 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.1831  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00008704 angs^2  rmsk=     0.00089889
     REAL PART -  Final k matrix
     ROW  1
  0.24353328E-02-0.58902609E-03-0.14029784E-05
     ROW  2
 -0.58902609E-03 0.98080054E-04-0.50579591E-03
     ROW  3
 -0.14029784E-05-0.50579591E-03-0.35491516E-03
 eigenphases
 -0.7177576E-03  0.3161664E-03  0.2580083E-02
 eigenphase sum 0.217849E-02  scattering length=  -0.00402
 eps+pi 0.314377E+01  eps+2*pi 0.628536E+01

Iter =   1 c.s. =      0.00008704 angs^2  rmsk=     0.00089889
Time Now =       189.2975  Delta time =         0.1144 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       189.3479  Delta time =         0.0504 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.3489  Delta time =         0.0010 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00008760 angs^2  rmsk=     0.00100822
     REAL PART -  Final k matrix
     ROW  1
  0.27392994E-02-0.64886325E-03-0.19405457E-05
     ROW  2
 -0.64886325E-03 0.11676917E-03-0.56254728E-03
     ROW  3
 -0.19405457E-05-0.56254728E-03-0.39523227E-03
 eigenphases
 -0.7949896E-03  0.3597712E-03  0.2896047E-02
 eigenphase sum 0.246083E-02  scattering length=  -0.00406
 eps+pi 0.314405E+01  eps+2*pi 0.628565E+01

Iter =   1 c.s. =      0.00008760 angs^2  rmsk=     0.00100822
Time Now =       189.4638  Delta time =         0.1149 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       189.5144  Delta time =         0.0506 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) =B1G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.5155  Delta time =         0.0010 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00008819 angs^2  rmsk=     0.00110816
     REAL PART -  Final k matrix
     ROW  1
  0.30190959E-02-0.70030667E-03-0.25243363E-05
     ROW  2
 -0.70030667E-03 0.13571876E-03-0.61316052E-03
     ROW  3
 -0.25243363E-05-0.61316052E-03-0.43117379E-03
 eigenphases
 -0.8628527E-03  0.4011100E-03  0.3185373E-02
 eigenphase sum 0.272363E-02  scattering length=  -0.00410
 eps+pi 0.314432E+01  eps+2*pi 0.628591E+01

Iter =   1 c.s. =      0.00008819 angs^2  rmsk=     0.00110816
Time Now =       189.6303  Delta time =         0.1149 End ScatStab
+ Data Record ScatContSym - 'B1U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       189.6809  Delta time =         0.0505 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.6820  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00049882 angs^2  rmsk=     0.00186360
     REAL PART -  Final k matrix
     ROW  1
  0.54613417E-02-0.46656535E-03-0.95067041E-06
     ROW  2
 -0.46656535E-03 0.69242422E-03-0.48934081E-03
     ROW  3
 -0.95067040E-06-0.48934081E-03-0.19245919E-03
 eigenphases
 -0.4160230E-03  0.8703916E-03  0.5506882E-02
 eigenphase sum 0.596125E-02  scattering length=  -0.01270
 eps+pi 0.314755E+01  eps+2*pi 0.628915E+01

Iter =   1 c.s. =      0.00049882 angs^2  rmsk=     0.00186360
Time Now =       189.7964  Delta time =         0.1144 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       189.8469  Delta time =         0.0505 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       189.8480  Delta time =         0.0012 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00049379 angs^2  rmsk=     0.00214102
     REAL PART -  Final k matrix
     ROW  1
  0.62749321E-02-0.52300282E-03-0.14343489E-05
     ROW  2
 -0.52300282E-03 0.81111354E-03-0.56039408E-03
     ROW  3
 -0.14343489E-05-0.56039408E-03-0.21908983E-03
 eigenphases
 -0.4719382E-03  0.1013941E-02  0.6324868E-02
 eigenphase sum 0.686687E-02  scattering length=  -0.01266
 eps+pi 0.314846E+01  eps+2*pi 0.629005E+01

Iter =   1 c.s. =      0.00049379 angs^2  rmsk=     0.00214102
Time Now =       189.9624  Delta time =         0.1143 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       190.0128  Delta time =         0.0504 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.0139  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00048912 angs^2  rmsk=     0.00238241
     REAL PART -  Final k matrix
     ROW  1
  0.69830202E-02-0.56734679E-03-0.19639275E-05
     ROW  2
 -0.56734679E-03 0.91974759E-03-0.62145677E-03
     ROW  3
 -0.19639275E-05-0.62145677E-03-0.24140517E-03
 eigenphases
 -0.5183522E-03  0.1143638E-02  0.7035961E-02
 eigenphase sum 0.766125E-02  scattering length=  -0.01264
 eps+pi 0.314925E+01  eps+2*pi 0.629085E+01

Iter =   1 c.s. =      0.00048912 angs^2  rmsk=     0.00238241
Time Now =       190.1280  Delta time =         0.1141 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       190.1785  Delta time =         0.0504 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) =B1U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.1795  Delta time =         0.0011 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00048499 angs^2  rmsk=     0.00259877
     REAL PART -  Final k matrix
     ROW  1
  0.76179070E-02-0.60259784E-03-0.25281080E-05
     ROW  2
 -0.60259784E-03 0.10216692E-02-0.67529352E-03
     ROW  3
 -0.25281080E-05-0.67529352E-03-0.26053341E-03
 eigenphases
 -0.5577748E-03  0.1263878E-02  0.7672789E-02
 eigenphase sum 0.837889E-02  scattering length=  -0.01262
 eps+pi 0.314997E+01  eps+2*pi 0.629156E+01

Iter =   1 c.s. =      0.00048499 angs^2  rmsk=     0.00259877
Time Now =       190.2940  Delta time =         0.1145 End ScatStab
+ Data Record ScatContSym - 'B2G'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       190.3447  Delta time =         0.0507 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.3458  Delta time =         0.0010 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00008650 angs^2  rmsk=     0.00077602
     REAL PART -  Final k matrix
     ROW  1
  0.20962358E-02-0.51773445E-03-0.92063952E-06
     ROW  2
 -0.51773445E-03 0.79434792E-04-0.44046153E-03
     ROW  3
 -0.92063952E-06-0.44046153E-03-0.30853303E-03
 eigenphases
 -0.6275661E-03  0.2690353E-03  0.2225665E-02
 eigenphase sum 0.186713E-02  scattering length=  -0.00398
 eps+pi 0.314346E+01  eps+2*pi 0.628505E+01

Iter =   1 c.s. =      0.00008650 angs^2  rmsk=     0.00077602
Time Now =       190.4598  Delta time =         0.1141 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       190.5102  Delta time =         0.0504 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.5113  Delta time =         0.0011 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00008704 angs^2  rmsk=     0.00089889
     REAL PART -  Final k matrix
     ROW  1
  0.24353328E-02-0.58902609E-03-0.14029784E-05
     ROW  2
 -0.58902609E-03 0.98080054E-04-0.50579591E-03
     ROW  3
 -0.14029784E-05-0.50579591E-03-0.35491516E-03
 eigenphases
 -0.7177576E-03  0.3161664E-03  0.2580083E-02
 eigenphase sum 0.217849E-02  scattering length=  -0.00402
 eps+pi 0.314377E+01  eps+2*pi 0.628536E+01

Iter =   1 c.s. =      0.00008704 angs^2  rmsk=     0.00089889
Time Now =       190.6256  Delta time =         0.1143 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       190.6760  Delta time =         0.0504 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.6772  Delta time =         0.0012 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00008760 angs^2  rmsk=     0.00100822
     REAL PART -  Final k matrix
     ROW  1
  0.27392994E-02-0.64886325E-03-0.19405457E-05
     ROW  2
 -0.64886325E-03 0.11676917E-03-0.56254728E-03
     ROW  3
 -0.19405457E-05-0.56254728E-03-0.39523227E-03
 eigenphases
 -0.7949896E-03  0.3597712E-03  0.2896047E-02
 eigenphase sum 0.246083E-02  scattering length=  -0.00406
 eps+pi 0.314405E+01  eps+2*pi 0.628565E+01

Iter =   1 c.s. =      0.00008760 angs^2  rmsk=     0.00100822
Time Now =       190.7917  Delta time =         0.1145 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       190.8421  Delta time =         0.0504 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) =B2G
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   12
Higest l included in the K matrix (lna) =   10
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       190.8432  Delta time =         0.0010 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00008819 angs^2  rmsk=     0.00110816
     REAL PART -  Final k matrix
     ROW  1
  0.30190959E-02-0.70030667E-03-0.25243363E-05
     ROW  2
 -0.70030667E-03 0.13571876E-03-0.61316052E-03
     ROW  3
 -0.25243363E-05-0.61316052E-03-0.43117379E-03
 eigenphases
 -0.8628527E-03  0.4011100E-03  0.3185373E-02
 eigenphase sum 0.272363E-02  scattering length=  -0.00410
 eps+pi 0.314432E+01  eps+2*pi 0.628591E+01

Iter =   1 c.s. =      0.00008819 angs^2  rmsk=     0.00110816
Time Now =       190.9578  Delta time =         0.1146 End ScatStab
+ Data Record ScatContSym - 'B2U'

+ Command Scat
+

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.30000000E+01 eV (  0.11024798E+00 AU)
Time Now =       191.0083  Delta time =         0.0505 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       191.0093  Delta time =         0.0011 Energy independent setup

Compute solution for E =    3.0000000000 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
 i =  1  lval =   4  stpote = -0.19411555E-04
 i =  2  lval =   3  stpote =  0.98121409E-15
 i =  3  lval =   3  stpote =  0.14644459E+01
 i =  4  lval =   5  stpote =  0.81739823E-15
Number of asymptotic regions =      28
Final point in integration =   0.16185334E+03
Iter =   1 c.s. =      0.00049882 angs^2  rmsk=     0.00186360
     REAL PART -  Final k matrix
     ROW  1
  0.54613417E-02-0.46656535E-03-0.95067041E-06
     ROW  2
 -0.46656535E-03 0.69242422E-03-0.48934081E-03
     ROW  3
 -0.95067040E-06-0.48934081E-03-0.19245919E-03
 eigenphases
 -0.4160230E-03  0.8703916E-03  0.5506882E-02
 eigenphase sum 0.596125E-02  scattering length=  -0.01270
 eps+pi 0.314755E+01  eps+2*pi 0.628915E+01

Iter =   1 c.s. =      0.00049882 angs^2  rmsk=     0.00186360
Time Now =       191.1229  Delta time =         0.1135 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.40000000E+01 eV (  0.14699730E+00 AU)
Time Now =       191.1733  Delta time =         0.0504 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       191.1745  Delta time =         0.0012 Energy independent setup

Compute solution for E =    4.0000000000 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
 i =  1  lval =   4  stpote = -0.18269701E-04
 i =  2  lval =   3  stpote =  0.98417310E-15
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.14422712E-14
Number of asymptotic regions =      29
Final point in integration =   0.14641369E+03
Iter =   1 c.s. =      0.00049379 angs^2  rmsk=     0.00214102
     REAL PART -  Final k matrix
     ROW  1
  0.62749321E-02-0.52300282E-03-0.14343489E-05
     ROW  2
 -0.52300282E-03 0.81111354E-03-0.56039408E-03
     ROW  3
 -0.14343489E-05-0.56039408E-03-0.21908983E-03
 eigenphases
 -0.4719382E-03  0.1013941E-02  0.6324868E-02
 eigenphase sum 0.686687E-02  scattering length=  -0.01266
 eps+pi 0.314846E+01  eps+2*pi 0.629005E+01

Iter =   1 c.s. =      0.00049379 angs^2  rmsk=     0.00214102
Time Now =       191.2888  Delta time =         0.1144 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       191.3393  Delta time =         0.0504 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       191.3404  Delta time =         0.0011 Energy independent setup

Compute solution for E =    5.0000000000 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
 i =  1  lval =   4  stpote = -0.17254718E-04
 i =  2  lval =   3  stpote =  0.12810966E-14
 i =  3  lval =   3  stpote =  0.14644460E+01
 i =  4  lval =   5  stpote =  0.37248491E-14
Number of asymptotic regions =      30
Final point in integration =   0.13637008E+03
Iter =   1 c.s. =      0.00048912 angs^2  rmsk=     0.00238241
     REAL PART -  Final k matrix
     ROW  1
  0.69830202E-02-0.56734679E-03-0.19639275E-05
     ROW  2
 -0.56734679E-03 0.91974759E-03-0.62145677E-03
     ROW  3
 -0.19639275E-05-0.62145677E-03-0.24140517E-03
 eigenphases
 -0.5183522E-03  0.1143638E-02  0.7035961E-02
 eigenphase sum 0.766125E-02  scattering length=  -0.01264
 eps+pi 0.314925E+01  eps+2*pi 0.629085E+01

Iter =   1 c.s. =      0.00048912 angs^2  rmsk=     0.00238241
Time Now =       191.4548  Delta time =         0.1144 End ScatStab

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

 Off set energy for computing fege eta (ecor) =  0.13000000E+02  eV
 Do E =  0.60000000E+01 eV (  0.22049596E+00 AU)
Time Now =       191.5052  Delta time =         0.0504 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) =B2U
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
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
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
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 =    57
Number of partial waves (np) =     4
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
Maximum in the asymptotic region (lpasym) =   12
Number of partial waves in the asymptotic region (npasym) =    4
Number of orthogonality constraints (NOrthUse) =    0
Maximum l used in usual function (lmax) =   15
Maximum m used in usual function (LMax) =   15
Maxamum l used in expanding static potential (lpotct) =   30
Maximum l used in exapnding the exchange potential (lmaxab) =   30
Higest l included in the expansion of the wave function (lnp) =   11
Higest l included in the K matrix (lna) =    9
Highest l used at large r (lpasym) =   12
Higest l used in the asymptotic potential (lpzb) =   24
Time Now =       191.5062  Delta time =         0.0010 Energy independent setup

Compute solution for E =    6.0000000000 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
 i =  1  lval =   4  stpote = -0.16346576E-04
 i =  2  lval =   3  stpote =  0.97645745E-15
 i =  3  lval =   3  stpote =  0.14644461E+01
 i =  4  lval =   5  stpote =  0.10026757E-14
Number of asymptotic regions =      31
Final point in integration =   0.12931907E+03
Iter =   1 c.s. =      0.00048499 angs^2  rmsk=     0.00259877
     REAL PART -  Final k matrix
     ROW  1
  0.76179070E-02-0.60259784E-03-0.25281080E-05
     ROW  2
 -0.60259784E-03 0.10216692E-02-0.67529352E-03
     ROW  3
 -0.25281080E-05-0.67529352E-03-0.26053341E-03
 eigenphases
 -0.5577748E-03  0.1263878E-02  0.7672789E-02
 eigenphase sum 0.837889E-02  scattering length=  -0.01262
 eps+pi 0.314997E+01  eps+2*pi 0.629156E+01

Iter =   1 c.s. =      0.00048499 angs^2  rmsk=     0.00259877
Time Now =       191.6209  Delta time =         0.1147 End ScatStab

+ Command MatrixElementsCollect
+ 'test15loc.dat'

+ Command MatrixElementsCombine
+ 'test15se.dat'

+ Command TotalCrossSection
+
Symmetry SG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000      12.143380      -1.073697
       4.000000      10.347453      -1.203657
       5.000000       8.904118      -1.309510
       6.000000       7.732715      -1.399972
Symmetry A2G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000045       0.001688
       4.000000       0.000045       0.001947
       5.000000       0.000045       0.002174
       6.000000       0.000045       0.002378
Symmetry B1G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000086       0.001867
       4.000000       0.000087       0.002178
       5.000000       0.000088       0.002461
       6.000000       0.000088       0.002724
Symmetry B2G -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000086       0.001867
       4.000000       0.000087       0.002178
       5.000000       0.000088       0.002461
       6.000000       0.000088       0.002724
Symmetry PG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       1.796314       0.333557
       4.000000      11.883578       1.475986
       5.000000       5.633621       2.256806
       6.000000       3.279412       2.434399
Symmetry DG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.028342       0.038926
       4.000000       0.047574       0.059653
       5.000000       0.074279       0.084690
       6.000000       0.108201       0.113298
Symmetry FG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000242       0.001605
       4.000000       0.000250       0.002033
       5.000000       0.000263       0.002520
       6.000000       0.000279       0.003093
Symmetry GG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.001288       0.011943
       4.000000       0.001279       0.013781
       5.000000       0.001276       0.015429
       6.000000       0.001280       0.016965
Symmetry SU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       2.043190      -0.380936
       4.000000       2.490448      -0.489075
       5.000000       2.818789      -0.587443
       6.000000       3.047871      -0.676652
Symmetry A2U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Symmetry B1U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000499       0.005961
       4.000000       0.000494       0.006867
       5.000000       0.000489       0.007661
       6.000000       0.000485       0.008379
Symmetry B2U -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000499       0.005961
       4.000000       0.000494       0.006867
       5.000000       0.000489       0.007661
       6.000000       0.000485       0.008379
Symmetry PU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.562332      -0.198553
       4.000000       0.791159      -0.269544
       5.000000       0.984134      -0.334220
       6.000000       1.141740      -0.392561
Symmetry DU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000427      -0.001475
       4.000000       0.000535      -0.000113
       5.000000       0.000764       0.002179
       6.000000       0.001176       0.005455
Symmetry FU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.002711       0.014102
       4.000000       0.002901       0.016892
       5.000000       0.003192       0.019850
       6.000000       0.003588       0.023087
Symmetry GU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000180       0.003586
       4.000000       0.000183       0.004201
       5.000000       0.000185       0.004768
       6.000000       0.000187       0.005306

 Total Cross Sections

 Energy      Total Cross Section
   3.00000    18.97146
   4.00000    38.29403
   5.00000    25.11953
   6.00000    19.85351

+ Command EDCS
+
All symmetries found for E =       3.000000

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =   10
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =   20
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      3.00000000


  Energy (eV)= 3.0000      Energy (ryd)=0.2204960  xk=0.4695700


 AL coefficients
        -1     0.30000000000000E+01
         0     0.53912389681353E+01
         1     0.20065349522849E+01
         2     0.16091978563637E+01
         3    -0.23739211396359E+01
         4     0.13365354783642E+01
         5     0.18392900688003E-01
         6    -0.52301650658449E-02
         7    -0.90594427328818E-02
         8    -0.11452448048168E-01
         9    -0.12343889374567E-01
        10    -0.21603233107526E-02
        11    -0.74978539776271E-02
        12    -0.73904470042408E-02
        13     0.33360752351426E-02
        14     0.29943972790708E-02
        15     0.25956899183310E-02
        16     0.20724559121568E-02
        17     0.16142524969889E-02
        18     0.10839895144064E-02
        19     0.64057609369407E-03
        20     0.28573310569187E-03

For comparison
        -1        3.00000     alcoef
         0        5.39124     alcoef
         1        2.00653     alcoef
         2        1.60920     alcoef
         3       -2.37392     alcoef
         4        1.33654     alcoef
         5        0.01839     alcoef
         6       -0.00523     alcoef
         7       -0.00906     alcoef
         8       -0.01145     alcoef
         9       -0.01234     alcoef
        10       -0.00216     alcoef
        11       -0.00750     alcoef
        12       -0.00739     alcoef
        13        0.00334     alcoef
        14        0.00299     alcoef
        15        0.00260     alcoef
        16        0.00207     alcoef
        17        0.00161     alcoef
        18        0.00108     alcoef
        19        0.00064     alcoef
        20        0.00029     alcoef
 Total Cross Section (Angstrom^2) =  0.1897145798E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1661783118E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.2225517577E+01
     1.0    0.2225281752E+01
     2.0    0.2224577648E+01
     3.0    0.2223415112E+01
     4.0    0.2221809720E+01
     5.0    0.2219781591E+01
     6.0    0.2217353884E+01
     7.0    0.2214551107E+01
     8.0    0.2211397379E+01
     9.0    0.2207914811E+01
    10.0    0.2204122146E+01
    11.0    0.2200033765E+01
    12.0    0.2195659172E+01
    13.0    0.2191002981E+01
    14.0    0.2186065417E+01
    15.0    0.2180843296E+01
    16.0    0.2175331387E+01
    17.0    0.2169524062E+01
    18.0    0.2163417075E+01
    19.0    0.2157009345E+01
    20.0    0.2150304577E+01
    21.0    0.2143312613E+01
    22.0    0.2136050378E+01
    23.0    0.2128542369E+01
    24.0    0.2120820644E+01
    25.0    0.2112924301E+01
    26.0    0.2104898504E+01
    27.0    0.2096793117E+01
    28.0    0.2088661042E+01
    29.0    0.2080556383E+01
    30.0    0.2072532557E+01
    31.0    0.2064640454E+01
    32.0    0.2056926781E+01
    33.0    0.2049432645E+01
    34.0    0.2042192458E+01
    35.0    0.2035233195E+01
    36.0    0.2028574009E+01
    37.0    0.2022226185E+01
    38.0    0.2016193397E+01
    39.0    0.2010472217E+01
    40.0    0.2005052798E+01
    41.0    0.1999919677E+01
    42.0    0.1995052626E+01
    43.0    0.1990427492E+01
    44.0    0.1986016980E+01
    45.0    0.1981791351E+01
    46.0    0.1977719000E+01
    47.0    0.1973766923E+01
    48.0    0.1969901067E+01
    49.0    0.1966086576E+01
    50.0    0.1962287955E+01
    51.0    0.1958469168E+01
    52.0    0.1954593690E+01
    53.0    0.1950624530E+01
    54.0    0.1946524241E+01
    55.0    0.1942254927E+01
    56.0    0.1937778246E+01
    57.0    0.1933055420E+01
    58.0    0.1928047254E+01
    59.0    0.1922714157E+01
    60.0    0.1917016170E+01
    61.0    0.1910913015E+01
    62.0    0.1904364150E+01
    63.0    0.1897328867E+01
    64.0    0.1889766409E+01
    65.0    0.1881636149E+01
    66.0    0.1872897819E+01
    67.0    0.1863511804E+01
    68.0    0.1853439502E+01
    69.0    0.1842643760E+01
    70.0    0.1831089359E+01
    71.0    0.1818743556E+01
    72.0    0.1805576656E+01
    73.0    0.1791562593E+01
    74.0    0.1776679507E+01
    75.0    0.1760910274E+01
    76.0    0.1744242989E+01
    77.0    0.1726671358E+01
    78.0    0.1708195005E+01
    79.0    0.1688819666E+01
    80.0    0.1668557276E+01
    81.0    0.1647425942E+01
    82.0    0.1625449823E+01
    83.0    0.1602658908E+01
    84.0    0.1579088733E+01
    85.0    0.1554780032E+01
    86.0    0.1529778359E+01
    87.0    0.1504133687E+01
    88.0    0.1477900011E+01
    89.0    0.1451134959E+01
    90.0    0.1423899437E+01
    91.0    0.1396257303E+01
    92.0    0.1368275078E+01
    93.0    0.1340021706E+01
    94.0    0.1311568349E+01
    95.0    0.1282988227E+01
    96.0    0.1254356487E+01
    97.0    0.1225750117E+01
    98.0    0.1197247866E+01
    99.0    0.1168930203E+01
   100.0    0.1140879277E+01
   101.0    0.1113178884E+01
   102.0    0.1085914428E+01
   103.0    0.1059172873E+01
   104.0    0.1033042660E+01
   105.0    0.1007613602E+01
   106.0    0.9829767157E+00
   107.0    0.9592240155E+00
   108.0    0.9364482262E+00
   109.0    0.9147424335E+00
   110.0    0.8941996579E+00
   111.0    0.8749123528E+00
   112.0    0.8569718340E+00
   113.0    0.8404676465E+00
   114.0    0.8254868825E+00
   115.0    0.8121134649E+00
   116.0    0.8004274160E+00
   117.0    0.7905041307E+00
   118.0    0.7824136750E+00
   119.0    0.7762201292E+00
   120.0    0.7719809934E+00
   121.0    0.7697466710E+00
   122.0    0.7695600406E+00
   123.0    0.7714561225E+00
   124.0    0.7754618444E+00
   125.0    0.7815959022E+00
   126.0    0.7898687135E+00
   127.0    0.8002824523E+00
   128.0    0.8128311578E+00
   129.0    0.8275009027E+00
   130.0    0.8442700108E+00
   131.0    0.8631093101E+00
   132.0    0.8839824124E+00
   133.0    0.9068460059E+00
   134.0    0.9316501560E+00
   135.0    0.9583386039E+00
   136.0    0.9868490573E+00
   137.0    0.1017113470E+01
   138.0    0.1049058306E+01
   139.0    0.1082604779E+01
   140.0    0.1117669080E+01
   141.0    0.1154162574E+01
   142.0    0.1191991974E+01
   143.0    0.1231059502E+01
   144.0    0.1271263021E+01
   145.0    0.1312496159E+01
   146.0    0.1354648421E+01
   147.0    0.1397605311E+01
   148.0    0.1441248448E+01
   149.0    0.1485455722E+01
   150.0    0.1530101467E+01
   151.0    0.1575056690E+01
   152.0    0.1620189349E+01
   153.0    0.1665364693E+01
   154.0    0.1710445676E+01
   155.0    0.1755293432E+01
   156.0    0.1799767829E+01
   157.0    0.1843728080E+01
   158.0    0.1887033409E+01
   159.0    0.1929543756E+01
   160.0    0.1971120515E+01
   161.0    0.2011627271E+01
   162.0    0.2050930538E+01
   163.0    0.2088900467E+01
   164.0    0.2125411514E+01
   165.0    0.2160343064E+01
   166.0    0.2193579983E+01
   167.0    0.2225013110E+01
   168.0    0.2254539680E+01
   169.0    0.2282063673E+01
   170.0    0.2307496109E+01
   171.0    0.2330755271E+01
   172.0    0.2351766891E+01
   173.0    0.2370464283E+01
   174.0    0.2386788446E+01
   175.0    0.2400688141E+01
   176.0    0.2412119943E+01
   177.0    0.2421048277E+01
   178.0    0.2427445454E+01
   179.0    0.2431291680E+01
   180.0    0.2432575075E+01
Time Now =       192.8383  Delta time =         1.2174 End EDCS
All symmetries found for E =       4.000000

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =   10
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =   20
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      4.00000000


  Energy (eV)= 4.0000      Energy (ryd)=0.2939946  xk=0.5422127


 AL coefficients
        -1     0.40000000000000E+01
         0     0.10882255145997E+02
         1     0.52304139161953E+01
         2     0.16529890715104E+02
         3     0.18444127751747E+01
         4     0.79722605657806E+01
         5     0.18411467870350E-01
         6     0.54554469978964E-02
         7    -0.76768115765095E-02
         8    -0.10905418478855E-01
         9    -0.15418879470452E-01
        10    -0.56711229432356E-02
        11     0.31650642124210E-02
        12     0.25749754483213E-02
        13     0.32118250762153E-02
        14     0.29816387080033E-02
        15     0.25967564774251E-02
        16     0.20737909615775E-02
        17     0.16155486439688E-02
        18     0.10851250523633E-02
        19     0.64159411156300E-03
        20     0.28625317488251E-03

For comparison
        -1        4.00000     alcoef
         0       10.88226     alcoef
         1        5.23041     alcoef
         2       16.52989     alcoef
         3        1.84441     alcoef
         4        7.97226     alcoef
         5        0.01841     alcoef
         6        0.00546     alcoef
         7       -0.00768     alcoef
         8       -0.01091     alcoef
         9       -0.01542     alcoef
        10       -0.00567     alcoef
        11        0.00317     alcoef
        12        0.00257     alcoef
        13        0.00321     alcoef
        14        0.00298     alcoef
        15        0.00260     alcoef
        16        0.00207     alcoef
        17        0.00162     alcoef
        18        0.00109     alcoef
        19        0.00064     alcoef
        20        0.00029     alcoef
 Total Cross Section (Angstrom^2) =  0.3829402618E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.3215885154E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.1189103587E+02
     1.0    0.1188478475E+02
     2.0    0.1186605424E+02
     3.0    0.1183491255E+02
     4.0    0.1179147206E+02
     5.0    0.1173588747E+02
     6.0    0.1166835337E+02
     7.0    0.1158910140E+02
     8.0    0.1149839717E+02
     9.0    0.1139653709E+02
    10.0    0.1128384532E+02
    11.0    0.1116067100E+02
    12.0    0.1102738581E+02
    13.0    0.1088438203E+02
    14.0    0.1073207106E+02
    15.0    0.1057088242E+02
    16.0    0.1040126316E+02
    17.0    0.1022367756E+02
    18.0    0.1003860709E+02
    19.0    0.9846550349E+01
    20.0    0.9648022963E+01
    21.0    0.9443557244E+01
    22.0    0.9233701536E+01
    23.0    0.9019019132E+01
    24.0    0.8800086739E+01
    25.0    0.8577492465E+01
    26.0    0.8351833350E+01
    27.0    0.8123712510E+01
    28.0    0.7893735968E+01
    29.0    0.7662509267E+01
    30.0    0.7430633987E+01
    31.0    0.7198704268E+01
    32.0    0.6967303443E+01
    33.0    0.6737000862E+01
    34.0    0.6508348986E+01
    35.0    0.6281880778E+01
    36.0    0.6058107426E+01
    37.0    0.5837516388E+01
    38.0    0.5620569751E+01
    39.0    0.5407702857E+01
    40.0    0.5199323175E+01
    41.0    0.4995809369E+01
    42.0    0.4797510523E+01
    43.0    0.4604745494E+01
    44.0    0.4417802380E+01
    45.0    0.4236938068E+01
    46.0    0.4062377898E+01
    47.0    0.3894315410E+01
    48.0    0.3732912224E+01
    49.0    0.3578298047E+01
    50.0    0.3430570841E+01
    51.0    0.3289797155E+01
    52.0    0.3156012639E+01
    53.0    0.3029222742E+01
    54.0    0.2909403588E+01
    55.0    0.2796503014E+01
    56.0    0.2690441761E+01
    57.0    0.2591114790E+01
    58.0    0.2498392694E+01
    59.0    0.2412123188E+01
    60.0    0.2332132646E+01
    61.0    0.2258227679E+01
    62.0    0.2190196714E+01
    63.0    0.2127811598E+01
    64.0    0.2070829195E+01
    65.0    0.2018992991E+01
    66.0    0.1972034709E+01
    67.0    0.1929675936E+01
    68.0    0.1891629775E+01
    69.0    0.1857602513E+01
    70.0    0.1827295331E+01
    71.0    0.1800406021E+01
    72.0    0.1776630739E+01
    73.0    0.1755665761E+01
    74.0    0.1737209242E+01
    75.0    0.1720962965E+01
    76.0    0.1706634057E+01
    77.0    0.1693936671E+01
    78.0    0.1682593611E+01
    79.0    0.1672337893E+01
    80.0    0.1662914237E+01
    81.0    0.1654080485E+01
    82.0    0.1645608926E+01
    83.0    0.1637287554E+01
    84.0    0.1628921235E+01
    85.0    0.1620332787E+01
    86.0    0.1611363980E+01
    87.0    0.1601876443E+01
    88.0    0.1591752475E+01
    89.0    0.1580895759E+01
    90.0    0.1569231953E+01
    91.0    0.1556709180E+01
    92.0    0.1543298366E+01
    93.0    0.1528993451E+01
    94.0    0.1513811449E+01
    95.0    0.1497792346E+01
    96.0    0.1480998845E+01
    97.0    0.1463515951E+01
    98.0    0.1445450392E+01
    99.0    0.1426929899E+01
   100.0    0.1408102329E+01
   101.0    0.1389134661E+01
   102.0    0.1370211867E+01
   103.0    0.1351535663E+01
   104.0    0.1333323164E+01
   105.0    0.1315805443E+01
   106.0    0.1299226006E+01
   107.0    0.1283839192E+01
   108.0    0.1269908509E+01
   109.0    0.1257704908E+01
   110.0    0.1247505003E+01
   111.0    0.1239589257E+01
   112.0    0.1234240120E+01
   113.0    0.1231740164E+01
   114.0    0.1232370184E+01
   115.0    0.1236407323E+01
   116.0    0.1244123200E+01
   117.0    0.1255782070E+01
   118.0    0.1271639033E+01
   119.0    0.1291938299E+01
   120.0    0.1316911514E+01
   121.0    0.1346776178E+01
   122.0    0.1381734131E+01
   123.0    0.1421970146E+01
   124.0    0.1467650596E+01
   125.0    0.1518922233E+01
   126.0    0.1575911042E+01
   127.0    0.1638721199E+01
   128.0    0.1707434114E+01
   129.0    0.1782107567E+01
   130.0    0.1862774934E+01
   131.0    0.1949444508E+01
   132.0    0.2042098918E+01
   133.0    0.2140694654E+01
   134.0    0.2245161695E+01
   135.0    0.2355403264E+01
   136.0    0.2471295690E+01
   137.0    0.2592688419E+01
   138.0    0.2719404137E+01
   139.0    0.2851239044E+01
   140.0    0.2987963258E+01
   141.0    0.3129321353E+01
   142.0    0.3275033032E+01
   143.0    0.3424793924E+01
   144.0    0.3578276510E+01
   145.0    0.3735131157E+01
   146.0    0.3894987271E+01
   147.0    0.4057454548E+01
   148.0    0.4222124332E+01
   149.0    0.4388571071E+01
   150.0    0.4556353858E+01
   151.0    0.4725018078E+01
   152.0    0.4894097134E+01
   153.0    0.5063114254E+01
   154.0    0.5231584396E+01
   155.0    0.5399016203E+01
   156.0    0.5564914040E+01
   157.0    0.5728780082E+01
   158.0    0.5890116432E+01
   159.0    0.6048427281E+01
   160.0    0.6203221064E+01
   161.0    0.6354012616E+01
   162.0    0.6500325299E+01
   163.0    0.6641693095E+01
   164.0    0.6777662632E+01
   165.0    0.6907795157E+01
   166.0    0.7031668413E+01
   167.0    0.7148878444E+01
   168.0    0.7259041296E+01
   169.0    0.7361794625E+01
   170.0    0.7456799210E+01
   171.0    0.7543740351E+01
   172.0    0.7622329180E+01
   173.0    0.7692303855E+01
   174.0    0.7753430655E+01
   175.0    0.7805504956E+01
   176.0    0.7848352101E+01
   177.0    0.7881828143E+01
   178.0    0.7905820467E+01
   179.0    0.7920248279E+01
   180.0    0.7925062960E+01
Time Now =       193.9623  Delta time =         1.1240 End EDCS
All symmetries found for E =       5.000000

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =   10
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =   20
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      5.00000000


  Energy (eV)= 5.0000      Energy (ryd)=0.3674933  xk=0.6062122


 AL coefficients
        -1     0.50000000000000E+01
         0     0.71383759629996E+01
         1     0.71036737710188E+01
         2     0.10590620097421E+02
         3     0.47880489822255E+01
         4     0.34189948394649E+01
         5    -0.86578195714042E-01
         6    -0.52240058432586E-02
         7    -0.98042583614547E-02
         8    -0.12537009283402E-01
         9    -0.22823560948042E-01
        10    -0.13172451568401E-01
        11     0.22491426030329E-01
        12     0.20580873004302E-01
        13     0.30532699975753E-02
        14     0.29821440351990E-02
        15     0.25969512808914E-02
        16     0.20748801449071E-02
        17     0.16166553196112E-02
        18     0.10861019936725E-02
        19     0.64246514235333E-03
        20     0.28668713258578E-03

For comparison
        -1        5.00000     alcoef
         0        7.13838     alcoef
         1        7.10367     alcoef
         2       10.59062     alcoef
         3        4.78805     alcoef
         4        3.41899     alcoef
         5       -0.08658     alcoef
         6       -0.00522     alcoef
         7       -0.00980     alcoef
         8       -0.01254     alcoef
         9       -0.02282     alcoef
        10       -0.01317     alcoef
        11        0.02249     alcoef
        12        0.02058     alcoef
        13        0.00305     alcoef
        14        0.00298     alcoef
        15        0.00260     alcoef
        16        0.00207     alcoef
        17        0.00162     alcoef
        18        0.00109     alcoef
        19        0.00064     alcoef
        20        0.00029     alcoef
 Total Cross Section (Angstrom^2) =  0.2511953197E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1678705965E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.9226095550E+01
     1.0    0.9221712622E+01
     2.0    0.9208581554E+01
     3.0    0.9186755028E+01
     4.0    0.9156319304E+01
     5.0    0.9117392017E+01
     6.0    0.9070119287E+01
     7.0    0.9014672328E+01
     8.0    0.8951243766E+01
     9.0    0.8880043879E+01
    10.0    0.8801296981E+01
    11.0    0.8715238143E+01
    12.0    0.8622110401E+01
    13.0    0.8522162589E+01
    14.0    0.8415647841E+01
    15.0    0.8302822794E+01
    16.0    0.8183947438E+01
    17.0    0.8059285548E+01
    18.0    0.7929105572E+01
    19.0    0.7793681823E+01
    20.0    0.7653295839E+01
    21.0    0.7508237740E+01
    22.0    0.7358807449E+01
    23.0    0.7205315645E+01
    24.0    0.7048084367E+01
    25.0    0.6887447204E+01
    26.0    0.6723749037E+01
    27.0    0.6557345353E+01
    28.0    0.6388601151E+01
    29.0    0.6217889506E+01
    30.0    0.6045589849E+01
    31.0    0.5872086043E+01
    32.0    0.5697764334E+01
    33.0    0.5523011226E+01
    34.0    0.5348211369E+01
    35.0    0.5173745460E+01
    36.0    0.4999988234E+01
    37.0    0.4827306512E+01
    38.0    0.4656057357E+01
    39.0    0.4486586306E+01
    40.0    0.4319225687E+01
    41.0    0.4154293026E+01
    42.0    0.3992089534E+01
    43.0    0.3832898691E+01
    44.0    0.3676984948E+01
    45.0    0.3524592566E+01
    46.0    0.3375944621E+01
    47.0    0.3231242220E+01
    48.0    0.3090663944E+01
    49.0    0.2954365561E+01
    50.0    0.2822480016E+01
    51.0    0.2695117726E+01
    52.0    0.2572367151E+01
    53.0    0.2454295651E+01
    54.0    0.2340950575E+01
    55.0    0.2232360554E+01
    56.0    0.2128536936E+01
    57.0    0.2029475313E+01
    58.0    0.1935157070E+01
    59.0    0.1845550898E+01
    60.0    0.1760614221E+01
    61.0    0.1680294488E+01
    62.0    0.1604530289E+01
    63.0    0.1533252282E+01
    64.0    0.1466383911E+01
    65.0    0.1403841926E+01
    66.0    0.1345536713E+01
    67.0    0.1291372451E+01
    68.0    0.1241247147E+01
    69.0    0.1195052555E+01
    70.0    0.1152674044E+01
    71.0    0.1113990433E+01
    72.0    0.1078873844E+01
    73.0    0.1047189594E+01
    74.0    0.1018796170E+01
    75.0    0.9935453043E+00
    76.0    0.9712821686E+00
    77.0    0.9518457178E+00
    78.0    0.9350691802E+00
    79.0    0.9207807099E+00
    80.0    0.9088042008E+00
    81.0    0.8989602597E+00
    82.0    0.8910673299E+00
    83.0    0.8849429516E+00
    84.0    0.8804051401E+00
    85.0    0.8772738552E+00
    86.0    0.8753725334E+00
    87.0    0.8745296474E+00
    88.0    0.8745802546E+00
    89.0    0.8753674943E+00
    90.0    0.8767439937E+00
    91.0    0.8785731418E+00
    92.0    0.8807301976E+00
    93.0    0.8831031987E+00
    94.0    0.8855936494E+00
    95.0    0.8881169701E+00
    96.0    0.8906027019E+00
    97.0    0.8929944691E+00
    98.0    0.8952497099E+00
    99.0    0.8973391947E+00
   100.0    0.8992463598E+00
   101.0    0.9009664861E+00
   102.0    0.9025057592E+00
   103.0    0.9038802485E+00
   104.0    0.9051148395E+00
   105.0    0.9062421566E+00
   106.0    0.9073015063E+00
   107.0    0.9083378675E+00
   108.0    0.9094009524E+00
   109.0    0.9105443524E+00
   110.0    0.9118247814E+00
   111.0    0.9133014209E+00
   112.0    0.9150353697E+00
   113.0    0.9170891916E+00
   114.0    0.9195265564E+00
   115.0    0.9224119617E+00
   116.0    0.9258105229E+00
   117.0    0.9297878157E+00
   118.0    0.9344097530E+00
   119.0    0.9397424794E+00
   120.0    0.9458522619E+00
   121.0    0.9528053601E+00
   122.0    0.9606678555E+00
   123.0    0.9695054257E+00
   124.0    0.9793830461E+00
   125.0    0.9903646111E+00
   126.0    0.1002512466E+01
   127.0    0.1015886848E+01
   128.0    0.1030545240E+01
   129.0    0.1046541643E+01
   130.0    0.1063925788E+01
   131.0    0.1082742295E+01
   132.0    0.1103029811E+01
   133.0    0.1124820152E+01
   134.0    0.1148137468E+01
   135.0    0.1172997470E+01
   136.0    0.1199406736E+01
   137.0    0.1227362120E+01
   138.0    0.1256850293E+01
   139.0    0.1287847410E+01
   140.0    0.1320318937E+01
   141.0    0.1354219614E+01
   142.0    0.1389493570E+01
   143.0    0.1426074577E+01
   144.0    0.1463886424E+01
   145.0    0.1502843405E+01
   146.0    0.1542850895E+01
   147.0    0.1583806000E+01
   148.0    0.1625598268E+01
   149.0    0.1668110427E+01
   150.0    0.1711219159E+01
   151.0    0.1754795868E+01
   152.0    0.1798707461E+01
   153.0    0.1842817104E+01
   154.0    0.1886984975E+01
   155.0    0.1931068982E+01
   156.0    0.1974925463E+01
   157.0    0.2018409859E+01
   158.0    0.2061377350E+01
   159.0    0.2103683474E+01
   160.0    0.2145184713E+01
   161.0    0.2185739052E+01
   162.0    0.2225206517E+01
   163.0    0.2263449696E+01
   164.0    0.2300334243E+01
   165.0    0.2335729373E+01
   166.0    0.2369508355E+01
   167.0    0.2401549004E+01
   168.0    0.2431734183E+01
   169.0    0.2459952318E+01
   170.0    0.2486097918E+01
   171.0    0.2510072117E+01
   172.0    0.2531783222E+01
   173.0    0.2551147264E+01
   174.0    0.2568088551E+01
   175.0    0.2582540195E+01
   176.0    0.2594444621E+01
   177.0    0.2603754024E+01
   178.0    0.2610430774E+01
   179.0    0.2614447745E+01
   180.0    0.2615788561E+01
Time Now =       195.0865  Delta time =         1.1242 End EDCS
All symmetries found for E =       6.000000

----------------------------------------------------------------------
EDCS - differential cross section program
----------------------------------------------------------------------

 Title -
 Maximum l to use from k matrices (lmax) =   10
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =   20
Unit to write DCS in plot format (iuplt) =    0
Number of angles at which to compute the DCS (nang) =  181
Print flag (iprint) =    0
Energy to compute the EDCS at (eV) =      6.00000000


  Energy (eV)= 6.0000      Energy (ryd)=0.4409919  xk=0.6640722


 AL coefficients
        -1     0.60000000000000E+01
         0     0.56418959414942E+01
         1     0.61957366691773E+01
         2     0.75084754920230E+01
         3     0.40203063418197E+01
         4     0.18000013133397E+01
         5    -0.11908796751728E+00
         6    -0.84228416698350E-02
         7    -0.98788719850785E-02
         8    -0.12508110254917E-01
         9    -0.21602934596464E-01
        10    -0.13004127871872E-01
        11     0.21349624203768E-01
        12     0.20027578294892E-01
        13     0.28236601063416E-02
        14     0.29642683014681E-02
        15     0.25959884902385E-02
        16     0.20757223007628E-02
        17     0.16176134595512E-02
        18     0.10869578977107E-02
        19     0.64322657219759E-03
        20     0.28705827661397E-03

For comparison
        -1        6.00000     alcoef
         0        5.64190     alcoef
         1        6.19574     alcoef
         2        7.50848     alcoef
         3        4.02031     alcoef
         4        1.80000     alcoef
         5       -0.11909     alcoef
         6       -0.00842     alcoef
         7       -0.00988     alcoef
         8       -0.01251     alcoef
         9       -0.02160     alcoef
        10       -0.01300     alcoef
        11        0.02135     alcoef
        12        0.02003     alcoef
        13        0.00282     alcoef
        14        0.00296     alcoef
        15        0.00260     alcoef
        16        0.00208     alcoef
        17        0.00162     alcoef
        18        0.00109     alcoef
        19        0.00064     alcoef
        20        0.00029     alcoef
 Total Cross Section (Angstrom^2) =  0.1985350536E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1258602575E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.7011181139E+01
     1.0    0.7008144897E+01
     2.0    0.6999049529E+01
     3.0    0.6983934671E+01
     4.0    0.6962864917E+01
     5.0    0.6935927735E+01
     6.0    0.6903230737E+01
     7.0    0.6864898498E+01
     8.0    0.6821069109E+01
     9.0    0.6771890704E+01
    10.0    0.6717518159E+01
    11.0    0.6658110145E+01
    12.0    0.6593826719E+01
    13.0    0.6524827534E+01
    14.0    0.6451270753E+01
    15.0    0.6373312672E+01
    16.0    0.6291108006E+01
    17.0    0.6204810760E+01
    18.0    0.6114575557E+01
    19.0    0.6020559290E+01
    20.0    0.5922922928E+01
    21.0    0.5821833330E+01
    22.0    0.5717464915E+01
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   180.0    0.1357683518E+01
Time Now =       196.2108  Delta time =         1.1243 End EDCS
Time Now =       196.2140  Delta time =         0.0032 Finalize