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


+ Start of Input Records
#
# input file for test03
#
# 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/test03.molden' 'molden'
GetBlms
ExpOrb
GetPot
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
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/test03.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 =         0.2605  Delta time =         0.2605 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 =         2.6373  Delta time =         2.3768 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 =         7.6824  Delta time =         5.0451 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 =         7.6834  Delta time =         0.0010 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 =         7.9942  Delta time =         0.3109 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 =         9.0317  Delta time =         1.0375 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 =        10.7370  Delta time =         1.7053 End ExpOrb

+ Command GetPot
+

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

Total density =     14.00000000
Time Now =        10.7549  Delta time =         0.0179 End Den

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

 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
Time Now =        10.7646  Delta time =         0.0097 Electronic part
Time Now =        10.7670  Delta time =         0.0023 End StPot
+ 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 =        10.8268  Delta time =         0.0598 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 =        10.8709  Delta time =         0.0442 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 =        21.0930  Delta time =        10.2221 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 =        21.1441  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) =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 =        21.1916  Delta time =         0.0476 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 =        31.5753  Delta time =        10.3836 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 =        31.6264  Delta time =         0.0511 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 =        31.6275  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 =        41.7294  Delta time =        10.1020 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 =        41.7805  Delta time =         0.0511 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 =        41.7816  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 =        51.9592  Delta time =        10.1776 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 =        52.0104  Delta time =         0.0511 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 =        52.0115  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 =        58.4135  Delta time =         6.4020 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 =        58.4644  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) =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 =        58.4655  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 =        64.1287  Delta time =         5.6632 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 =        64.1797  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) =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 =        64.1828  Delta time =         0.0031 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 =        69.6459  Delta time =         5.4631 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 =        69.6969  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) =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 =        69.7022  Delta time =         0.0052 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 =        75.3589  Delta time =         5.6567 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 =        75.4099  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) =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 =        75.4135  Delta time =         0.0036 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 =        81.0794  Delta time =         5.6659 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 =        81.1304  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) =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 =        81.1315  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 =        88.0478  Delta time =         6.9163 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 =        88.0988  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) =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 =        88.0999  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 =        92.5436  Delta time =         4.4436 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 =        92.5944  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) =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 =        92.5955  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 =        98.9268  Delta time =         6.3313 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 =        98.9779  Delta time =         0.0511 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 =        98.9834  Delta time =         0.0055 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 =       104.7441  Delta time =         5.7607 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 =       104.7952  Delta time =         0.0511 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 =       104.8053  Delta time =         0.0102 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 =       110.5634  Delta time =         5.7581 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 =       110.6145  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) =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 =       110.6156  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 =       116.0711  Delta time =         5.4555 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 =       116.1221  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) =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 =       116.1232  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 =       121.9065  Delta time =         5.7833 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 =       121.9575  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) =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 =       121.9586  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 =       126.5502  Delta time =         4.5916 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 =       126.6011  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) =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 =       126.6022  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 =       130.9993  Delta time =         4.3971 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 =       131.0502  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) =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 =       131.0518  Delta time =         0.0016 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 =       135.4531  Delta time =         4.4013 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 =       135.5041  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) =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 =       135.5052  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 =       139.8427  Delta time =         4.3375 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 =       139.8939  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) =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 =       139.8950  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 =       142.1784  Delta time =         2.2834 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 =       142.2294  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) =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 =       142.2305  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 =       144.5098  Delta time =         2.2793 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 =       144.5607  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) =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 =       144.5619  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. =      0.00030742 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 =       147.0966  Delta time =         2.5347 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 =       147.1476  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) =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 =       147.1487  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. =      0.00060612 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 =       149.4705  Delta time =         2.3218 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 =       149.5217  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) =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 =       149.5227  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 =       151.7631  Delta time =         2.2403 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 =       151.8140  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) =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 =       151.8151  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 =       154.0833  Delta time =         2.2682 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 =       154.1343  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) =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 =       154.1355  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. =      0.00010637 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 =       156.4571  Delta time =         2.3217 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 =       156.5081  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) =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 =       156.5092  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. =      0.00012411 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 =       158.7859  Delta time =         2.2767 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 =       158.8370  Delta time =         0.0511 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 =       158.8381  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 =       161.1494  Delta time =         2.3113 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 =       161.2004  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) =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 =       161.2015  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 =       163.5443  Delta time =         2.3428 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 =       163.5953  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) =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 =       163.5965  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. =      0.00274332 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 =       165.8945  Delta time =         2.2980 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 =       165.9455  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) =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 =       165.9466  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 =       168.4647  Delta time =         2.5181 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 =       168.5159  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) =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 =       168.5169  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 =       170.9720  Delta time =         2.4550 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 =       171.0229  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) =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 =       171.0240  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. =      0.00094814 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 =       173.3336  Delta time =         2.3096 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 =       173.3846  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) =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 =       173.3856  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 =       175.6492  Delta time =         2.2636 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 =       175.7002  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) =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 =       175.7013  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 =       177.9855  Delta time =         2.2842 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 =       178.0366  Delta time =         0.0511 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 =       178.0879  Delta time =         0.0513 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 =       178.1391  Delta time =         0.0511 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 =       178.1903  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) =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 =       178.2415  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) =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 =       178.2926  Delta time =         0.0511 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 =       178.3437  Delta time =         0.0511 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 =       178.3949  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) =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 =       178.4460  Delta time =         0.0511 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 =       178.4971  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) =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 =       178.5482  Delta time =         0.0511 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 =       178.5993  Delta time =         0.0511 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 =       178.6505  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) =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 =       178.7016  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) =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 =       178.7527  Delta time =         0.0511 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 =       178.8038  Delta time =         0.0511 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 =       178.8551  Delta time =         0.0513 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 =       178.9065  Delta time =         0.0514 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 =       178.9577  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) =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 =       179.0090  Delta time =         0.0513 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 =       179.0602  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) =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 =       179.1113  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) =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 =       179.1626  Delta time =         0.0513 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 =       179.2137  Delta time =         0.0511 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 =       179.2650  Delta time =         0.0513 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 =       179.3160  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 =  0.50000000E+01 eV (  0.18374663E+00 AU)
Time Now =       179.3671  Delta time =         0.0511 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 =       179.4182  Delta time =         0.0511 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 TotalCrossSection
+
Symmetry SG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000      12.143008      -1.070198
       4.000000      10.347077      -1.199585
       5.000000       8.903737      -1.304923
       6.000000       7.732331      -1.394910
Symmetry A2G -
        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 B1G -
        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 B2G -
        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 PG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       1.795997       0.337264
       4.000000      11.883257       1.480289
       5.000000       5.633297       2.261642
       6.000000       3.279086       2.439722
Symmetry DG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.028020       0.039715
       4.000000       0.047252       0.060575
       5.000000       0.073957       0.085735
       6.000000       0.107880       0.114456
Symmetry FG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000083       0.002279
       4.000000       0.000093       0.002795
       5.000000       0.000108       0.003353
       6.000000       0.000127       0.003983
Symmetry GG -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000955       0.007735
       4.000000       0.000950       0.008907
       5.000000       0.000950       0.009962
       6.000000       0.000958       0.010956
Symmetry SU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       2.042528      -0.373940
       4.000000       2.489777      -0.480947
       5.000000       2.818114      -0.578309
       6.000000       3.047200      -0.666608
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       0.000000       0.000000
       4.000000       0.000000       0.000000
       5.000000       0.000000       0.000000
       6.000000       0.000000       0.000000
Symmetry B2U -
        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 PU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.561700      -0.194147
       4.000000       0.790524      -0.264418
       5.000000       0.983502      -0.328454
       6.000000       1.141115      -0.386221
Symmetry DU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.000061       0.001954
       4.000000       0.000177       0.003841
       5.000000       0.000415       0.006584
       6.000000       0.000839       0.010254
Symmetry FU -
        E (eV)      XS(angs^2)    EPS(radians)
       3.000000       0.002417       0.012306
       4.000000       0.002615       0.014781
       5.000000       0.002913       0.017444
       6.000000       0.003317       0.020391
Symmetry GU -
        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

 Total Cross Sections

 Energy      Total Cross Section
   3.00000    18.96400
   4.00000    38.28659
   5.00000    25.11214
   6.00000    19.84617

+ Command EDCS
+
All symmetries found for E =       3.000000

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

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
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     0.53891191983628E+01
         1     0.19995055671639E+01
         2     0.15950684607485E+01
         3    -0.23897538827645E+01
         4     0.13395903473946E+01
         5     0.43938643526011E-02
         6    -0.15472831456376E-01
         7     0.42281591310455E-02
         8     0.17257690744737E-02

For comparison
        -1        3.00000     alcoef
         0        5.38912     alcoef
         1        1.99951     alcoef
         2        1.59507     alcoef
         3       -2.38975     alcoef
         4        1.33959     alcoef
         5        0.00439     alcoef
         6       -0.01547     alcoef
         7        0.00423     alcoef
         8        0.00173     alcoef
 Total Cross Section (Angstrom^2) =  0.1896399863E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1661861716E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.2220179403E+01
     1.0    0.2219933682E+01
     2.0    0.2219197729E+01
     3.0    0.2217975159E+01
     4.0    0.2216271973E+01
     5.0    0.2214096513E+01
     6.0    0.2211459403E+01
     7.0    0.2208373477E+01
     8.0    0.2204853690E+01
     9.0    0.2200917013E+01
    10.0    0.2196582316E+01
    11.0    0.2191870234E+01
    12.0    0.2186803028E+01
    13.0    0.2181404427E+01
    14.0    0.2175699467E+01
    15.0    0.2169714311E+01
    16.0    0.2163476073E+01
    17.0    0.2157012629E+01
    18.0    0.2150352419E+01
    19.0    0.2143524254E+01
    20.0    0.2136557112E+01
    21.0    0.2129479937E+01
    22.0    0.2122321437E+01
    23.0    0.2115109882E+01
    24.0    0.2107872901E+01
    25.0    0.2100637293E+01
    26.0    0.2093428831E+01
    27.0    0.2086272075E+01
    28.0    0.2079190198E+01
    29.0    0.2072204813E+01
    30.0    0.2065335810E+01
    31.0    0.2058601206E+01
    32.0    0.2052017001E+01
    33.0    0.2045597048E+01
    34.0    0.2039352940E+01
    35.0    0.2033293898E+01
    36.0    0.2027426683E+01
    37.0    0.2021755516E+01
    38.0    0.2016282016E+01
    39.0    0.2011005150E+01
    40.0    0.2005921200E+01
    41.0    0.2001023742E+01
    42.0    0.1996303643E+01
    43.0    0.1991749076E+01
    44.0    0.1987345544E+01
    45.0    0.1983075925E+01
    46.0    0.1978920530E+01
    47.0    0.1974857178E+01
    48.0    0.1970861285E+01
    49.0    0.1966905967E+01
    50.0    0.1962962161E+01
    51.0    0.1958998758E+01
    52.0    0.1954982750E+01
    53.0    0.1950879392E+01
    54.0    0.1946652373E+01
    55.0    0.1942264008E+01
    56.0    0.1937675429E+01
    57.0    0.1932846801E+01
    58.0    0.1927737539E+01
    59.0    0.1922306537E+01
    60.0    0.1916512406E+01
    61.0    0.1910313722E+01
    62.0    0.1903669277E+01
    63.0    0.1896538338E+01
    64.0    0.1888880908E+01
    65.0    0.1880657997E+01
    66.0    0.1871831887E+01
    67.0    0.1862366401E+01
    68.0    0.1852227176E+01
    69.0    0.1841381927E+01
    70.0    0.1829800712E+01
    71.0    0.1817456192E+01
    72.0    0.1804323884E+01
    73.0    0.1790382404E+01
    74.0    0.1775613709E+01
    75.0    0.1760003316E+01
    76.0    0.1743540518E+01
    77.0    0.1726218585E+01
    78.0    0.1708034946E+01
    79.0    0.1688991356E+01
    80.0    0.1669094047E+01
    81.0    0.1648353857E+01
    82.0    0.1626786339E+01
    83.0    0.1604411848E+01
    84.0    0.1581255609E+01
    85.0    0.1557347753E+01
    86.0    0.1532723333E+01
    87.0    0.1507422321E+01
    88.0    0.1481489563E+01
    89.0    0.1454974724E+01
    90.0    0.1427932198E+01
    91.0    0.1400420991E+01
    92.0    0.1372504578E+01
    93.0    0.1344250736E+01
    94.0    0.1315731348E+01
    95.0    0.1287022182E+01
    96.0    0.1258202646E+01
    97.0    0.1229355513E+01
    98.0    0.1200566635E+01
    99.0    0.1171924624E+01
   100.0    0.1143520514E+01
   101.0    0.1115447410E+01
   102.0    0.1087800115E+01
   103.0    0.1060674738E+01
   104.0    0.1034168299E+01
   105.0    0.1008378309E+01
   106.0    0.9834023468E+00
   107.0    0.9593376326E+00
   108.0    0.9362805855E+00
   109.0    0.9143263859E+00
   110.0    0.8935685336E+00
   111.0    0.8740984081E+00
   112.0    0.8560048315E+00
   113.0    0.8393736388E+00
   114.0    0.8242872544E+00
   115.0    0.8108242805E+00
   116.0    0.7990590972E+00
   117.0    0.7890614769E+00
   118.0    0.7808962161E+00
   119.0    0.7746227845E+00
   120.0    0.7702949955E+00
   121.0    0.7679606977E+00
   122.0    0.7676614908E+00
   123.0    0.7694324653E+00
   124.0    0.7733019700E+00
   125.0    0.7792914057E+00
   126.0    0.7874150477E+00
   127.0    0.7976798980E+00
   128.0    0.8100855672E+00
   129.0    0.8246241872E+00
   130.0    0.8412803549E+00
   131.0    0.8600311074E+00
   132.0    0.8808459281E+00
   133.0    0.9036867849E+00
   134.0    0.9285081994E+00
   135.0    0.9552573467E+00
   136.0    0.9838741862E+00
   137.0    0.1014291622E+01
   138.0    0.1046435692E+01
   139.0    0.1080225788E+01
   140.0    0.1115574896E+01
   141.0    0.1152389876E+01
   142.0    0.1190571750E+01
   143.0    0.1230016030E+01
   144.0    0.1270613060E+01
   145.0    0.1312248377E+01
   146.0    0.1354803100E+01
   147.0    0.1398154333E+01
   148.0    0.1442175580E+01
   149.0    0.1486737184E+01
   150.0    0.1531706774E+01
   151.0    0.1576949721E+01
   152.0    0.1622329610E+01
   153.0    0.1667708717E+01
   154.0    0.1712948488E+01
   155.0    0.1757910032E+01
   156.0    0.1802454604E+01
   157.0    0.1846444101E+01
   158.0    0.1889741547E+01
   159.0    0.1932211579E+01
   160.0    0.1973720930E+01
   161.0    0.2014138899E+01
   162.0    0.2053337822E+01
   163.0    0.2091193520E+01
   164.0    0.2127585749E+01
   165.0    0.2162398625E+01
   166.0    0.2195521042E+01
   167.0    0.2226847067E+01
   168.0    0.2256276318E+01
   169.0    0.2283714330E+01
   170.0    0.2309072889E+01
   171.0    0.2332270348E+01
   172.0    0.2353231926E+01
   173.0    0.2371889968E+01
   174.0    0.2388184196E+01
   175.0    0.2402061925E+01
   176.0    0.2413478246E+01
   177.0    0.2422396195E+01
   178.0    0.2428786883E+01
   179.0    0.2432629601E+01
   180.0    0.2433911893E+01
Time Now =       179.5496  Delta time =         0.1314 End EDCS
All symmetries found for E =       4.000000

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

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
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     0.10880141532226E+02
         1     0.52235945550719E+01
         2     0.16515901260609E+02
         3     0.18215367727729E+01
         4     0.79660136298471E+01
         5     0.30072677017269E-01
         6     0.16744263121330E-01
         7     0.40184287563763E-02
         8     0.16991144563350E-02

For comparison
        -1        4.00000     alcoef
         0       10.88014     alcoef
         1        5.22359     alcoef
         2       16.51590     alcoef
         3        1.82154     alcoef
         4        7.96601     alcoef
         5        0.03007     alcoef
         6        0.01674     alcoef
         7        0.00402     alcoef
         8        0.00170     alcoef
 Total Cross Section (Angstrom^2) =  0.3828658849E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.3215941283E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.1188993308E+02
     1.0    0.1188369329E+02
     2.0    0.1186499315E+02
     3.0    0.1183389021E+02
     4.0    0.1179048016E+02
     5.0    0.1173489638E+02
     6.0    0.1166730937E+02
     7.0    0.1158792606E+02
     8.0    0.1149698893E+02
     9.0    0.1139477495E+02
    10.0    0.1128159445E+02
    11.0    0.1115778979E+02
    12.0    0.1102373393E+02
    13.0    0.1087982890E+02
    14.0    0.1072650406E+02
    15.0    0.1056421434E+02
    16.0    0.1039343839E+02
    17.0    0.1021467653E+02
    18.0    0.1002844875E+02
    19.0    0.9835292552E+01
    20.0    0.9635760760E+01
    21.0    0.9430419280E+01
    22.0    0.9219844820E+01
    23.0    0.9004622569E+01
    24.0    0.8785343877E+01
    25.0    0.8562603905E+01
    26.0    0.8336999299E+01
    27.0    0.8109125862E+01
    28.0    0.7879576260E+01
    29.0    0.7648937759E+01
    30.0    0.7417790006E+01
    31.0    0.7186702868E+01
    32.0    0.6956234331E+01
    33.0    0.6726928479E+01
    34.0    0.6499313546E+01
    35.0    0.6273900069E+01
    36.0    0.6051179128E+01
    37.0    0.5831620703E+01
    38.0    0.5615672132E+01
    39.0    0.5403756696E+01
    40.0    0.5196272321E+01
    41.0    0.4993590417E+01
    42.0    0.4796054842E+01
    43.0    0.4603981003E+01
    44.0    0.4417655106E+01
    45.0    0.4237333534E+01
    46.0    0.4063242380E+01
    47.0    0.3895577120E+01
    48.0    0.3734502429E+01
    49.0    0.3580152142E+01
    50.0    0.3432629365E+01
    51.0    0.3292006715E+01
    52.0    0.3158326712E+01
    53.0    0.3031602299E+01
    54.0    0.2911817497E+01
    55.0    0.2798928191E+01
    56.0    0.2692863038E+01
    57.0    0.2593524490E+01
    58.0    0.2500789936E+01
    59.0    0.2414512949E+01
    60.0    0.2334524627E+01
    61.0    0.2260635035E+01
    62.0    0.2192634727E+01
    63.0    0.2130296343E+01
    64.0    0.2073376281E+01
    65.0    0.2021616426E+01
    66.0    0.1974745926E+01
    67.0    0.1932483017E+01
    68.0    0.1894536881E+01
    69.0    0.1860609518E+01
    70.0    0.1830397647E+01
    71.0    0.1803594598E+01
    72.0    0.1779892210E+01
    73.0    0.1758982708E+01
    74.0    0.1740560558E+01
    75.0    0.1724324294E+01
    76.0    0.1709978295E+01
    77.0    0.1697234520E+01
    78.0    0.1685814176E+01
    79.0    0.1675449328E+01
    80.0    0.1665884421E+01
    81.0    0.1656877735E+01
    82.0    0.1648202733E+01
    83.0    0.1639649328E+01
    84.0    0.1631025036E+01
    85.0    0.1622156027E+01
    86.0    0.1612888060E+01
    87.0    0.1603087297E+01
    88.0    0.1592641005E+01
    89.0    0.1581458117E+01
    90.0    0.1569469682E+01
    91.0    0.1556629171E+01
    92.0    0.1542912661E+01
    93.0    0.1528318879E+01
    94.0    0.1512869124E+01
    95.0    0.1496607045E+01
    96.0    0.1479598300E+01
    97.0    0.1461930079E+01
    98.0    0.1443710506E+01
    99.0    0.1425067918E+01
   100.0    0.1406150022E+01
   101.0    0.1387122943E+01
   102.0    0.1368170159E+01
   103.0    0.1349491338E+01
   104.0    0.1331301073E+01
   105.0    0.1313827526E+01
   106.0    0.1297310997E+01
   107.0    0.1282002407E+01
   108.0    0.1268161721E+01
   109.0    0.1256056305E+01
   110.0    0.1245959240E+01
   111.0    0.1238147589E+01
   112.0    0.1232900628E+01
   113.0    0.1230498063E+01
   114.0    0.1231218221E+01
   115.0    0.1235336247E+01
   116.0    0.1243122297E+01
   117.0    0.1254839749E+01
   118.0    0.1270743436E+01
   119.0    0.1291077914E+01
   120.0    0.1316075765E+01
   121.0    0.1345955960E+01
   122.0    0.1380922270E+01
   123.0    0.1421161757E+01
   124.0    0.1466843324E+01
   125.0    0.1518116368E+01
   126.0    0.1575109502E+01
   127.0    0.1637929393E+01
   128.0    0.1706659687E+01
   129.0    0.1781360056E+01
   130.0    0.1862065351E+01
   131.0    0.1948784878E+01
   132.0    0.2041501795E+01
   133.0    0.2140172635E+01
   134.0    0.2244726965E+01
   135.0    0.2355067167E+01
   136.0    0.2471068360E+01
   137.0    0.2592578452E+01
   138.0    0.2719418332E+01
   139.0    0.2851382193E+01
   140.0    0.2988237986E+01
   141.0    0.3129728014E+01
   142.0    0.3275569649E+01
   143.0    0.3425456176E+01
   144.0    0.3579057769E+01
   145.0    0.3736022573E+01
   146.0    0.3895977912E+01
   147.0    0.4058531600E+01
   148.0    0.4223273360E+01
   149.0    0.4389776335E+01
   150.0    0.4557598697E+01
   151.0    0.4726285329E+01
   152.0    0.4895369593E+01
   153.0    0.5064375158E+01
   154.0    0.5232817891E+01
   155.0    0.5400207798E+01
   156.0    0.5566051001E+01
   157.0    0.5729851758E+01
   158.0    0.5891114491E+01
   159.0    0.6049345843E+01
   160.0    0.6204056723E+01
   161.0    0.6354764356E+01
   162.0    0.6500994313E+01
   163.0    0.6642282514E+01
   164.0    0.6778177193E+01
   165.0    0.6908240831E+01
   166.0    0.7032052017E+01
   167.0    0.7149207261E+01
   168.0    0.7259322728E+01
   169.0    0.7362035892E+01
   170.0    0.7457007107E+01
   171.0    0.7543921075E+01
   172.0    0.7622488219E+01
   173.0    0.7692445941E+01
   174.0    0.7753559765E+01
   175.0    0.7805624365E+01
   176.0    0.7848464456E+01
   177.0    0.7881935565E+01
   178.0    0.7905924662E+01
   179.0    0.7920350657E+01
   180.0    0.7925164752E+01
Time Now =       179.5587  Delta time =         0.0092 End EDCS
All symmetries found for E =       5.000000

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

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
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     0.71362739841040E+01
         1     0.70953677872213E+01
         2     0.10575252300530E+02
         3     0.47441637586757E+01
         4     0.33957292134145E+01
         5    -0.28048954952998E-01
         6     0.45856526994405E-01
         7     0.38028971983049E-02
         8     0.17068358751435E-02

For comparison
        -1        5.00000     alcoef
         0        7.13627     alcoef
         1        7.09537     alcoef
         2       10.57525     alcoef
         3        4.74416     alcoef
         4        3.39573     alcoef
         5       -0.02805     alcoef
         6        0.04586     alcoef
         7        0.00380     alcoef
         8        0.00171     alcoef
 Total Cross Section (Angstrom^2) =  0.2511213522E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1678940566E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.9232569452E+01
     1.0    0.9228222023E+01
     2.0    0.9215191377E+01
     3.0    0.9193512393E+01
     4.0    0.9163243051E+01
     5.0    0.9124464207E+01
     6.0    0.9077279273E+01
     7.0    0.9021813816E+01
     8.0    0.8958215070E+01
     9.0    0.8886651362E+01
    10.0    0.8807311461E+01
    11.0    0.8720403852E+01
    12.0    0.8626155928E+01
    13.0    0.8524813127E+01
    14.0    0.8416637990E+01
    15.0    0.8301909168E+01
    16.0    0.8180920373E+01
    17.0    0.8053979274E+01
    18.0    0.7921406351E+01
    19.0    0.7783533713E+01
    20.0    0.7640703875E+01
    21.0    0.7493268515E+01
    22.0    0.7341587200E+01
    23.0    0.7186026103E+01
    24.0    0.7026956706E+01
    25.0    0.6864754497E+01
    26.0    0.6699797670E+01
    27.0    0.6532465828E+01
    28.0    0.6363138702E+01
    29.0    0.6192194883E+01
    30.0    0.6020010578E+01
    31.0    0.5846958394E+01
    32.0    0.5673406151E+01
    33.0    0.5499715733E+01
    34.0    0.5326241979E+01
    35.0    0.5153331622E+01
    36.0    0.4981322267E+01
    37.0    0.4810541431E+01
    38.0    0.4641305633E+01
    39.0    0.4473919538E+01
    40.0    0.4308675169E+01
    41.0    0.4145851172E+01
    42.0    0.3985712154E+01
    43.0    0.3828508079E+01
    44.0    0.3674473738E+01
    45.0    0.3523828276E+01
    46.0    0.3376774804E+01
    47.0    0.3233500061E+01
    48.0    0.3094174162E+01
    49.0    0.2958950402E+01
    50.0    0.2827965133E+01
    51.0    0.2701337716E+01
    52.0    0.2579170522E+01
    53.0    0.2461549019E+01
    54.0    0.2348541907E+01
    55.0    0.2240201324E+01
    56.0    0.2136563107E+01
    57.0    0.2037647120E+01
    58.0    0.1943457627E+01
    59.0    0.1853983727E+01
    60.0    0.1769199836E+01
    61.0    0.1689066222E+01
    62.0    0.1613529578E+01
    63.0    0.1542523647E+01
    64.0    0.1475969879E+01
    65.0    0.1413778125E+01
    66.0    0.1355847369E+01
    67.0    0.1302066483E+01
    68.0    0.1252315016E+01
    69.0    0.1206463991E+01
    70.0    0.1164376741E+01
    71.0    0.1125909739E+01
    72.0    0.1090913456E+01
    73.0    0.1059233218E+01
    74.0    0.1030710070E+01
    75.0    0.1005181636E+01
    76.0    0.9824829820E+00
    77.0    0.9624474701E+00
    78.0    0.9449075975E+00
    79.0    0.9296958265E+00
    80.0    0.9166453954E+00
    81.0    0.9055911073E+00
    82.0    0.8963700967E+00
    83.0    0.8888225669E+00
    84.0    0.8827924985E+00
    85.0    0.8781283242E+00
    86.0    0.8746835673E+00
    87.0    0.8723174428E+00
    88.0    0.8708954164E+00
    89.0    0.8702897219E+00
    90.0    0.8703798329E+00
    91.0    0.8710528874E+00
    92.0    0.8722040652E+00
    93.0    0.8737369151E+00
    94.0    0.8755636313E+00
    95.0    0.8776052785E+00
    96.0    0.8797919650E+00
    97.0    0.8820629627E+00
    98.0    0.8843667754E+00
    99.0    0.8866611533E+00
   100.0    0.8889130568E+00
   101.0    0.8910985673E+00
   102.0    0.8932027487E+00
   103.0    0.8952194581E+00
   104.0    0.8971511094E+00
   105.0    0.8990083894E+00
   106.0    0.9008099293E+00
   107.0    0.9025819338E+00
   108.0    0.9043577687E+00
   109.0    0.9061775113E+00
   110.0    0.9080874641E+00
   111.0    0.9101396366E+00
   112.0    0.9123911967E+00
   113.0    0.9149038951E+00
   114.0    0.9177434665E+00
   115.0    0.9209790098E+00
   116.0    0.9246823523E+00
   117.0    0.9289273995E+00
   118.0    0.9337894758E+00
   119.0    0.9393446582E+00
   120.0    0.9456691085E+00
   121.0    0.9528384053E+00
   122.0    0.9609268817E+00
   123.0    0.9700069710E+00
   124.0    0.9801485645E+00
   125.0    0.9914183848E+00
   126.0    0.1003879378E+01
   127.0    0.1017590129E+01
   128.0    0.1032604302E+01
   129.0    0.1048970109E+01
   130.0    0.1066729811E+01
   131.0    0.1085919256E+01
   132.0    0.1106567452E+01
   133.0    0.1128696179E+01
   134.0    0.1152319646E+01
   135.0    0.1177444191E+01
   136.0    0.1204068028E+01
   137.0    0.1232181041E+01
   138.0    0.1261764628E+01
   139.0    0.1292791596E+01
   140.0    0.1325226103E+01
   141.0    0.1359023660E+01
   142.0    0.1394131178E+01
   143.0    0.1430487069E+01
   144.0    0.1468021400E+01
   145.0    0.1506656099E+01
   146.0    0.1546305208E+01
   147.0    0.1586875191E+01
   148.0    0.1628265282E+01
   149.0    0.1670367888E+01
   150.0    0.1713069028E+01
   151.0    0.1756248821E+01
   152.0    0.1799782008E+01
   153.0    0.1843538512E+01
   154.0    0.1887384034E+01
   155.0    0.1931180677E+01
   156.0    0.1974787597E+01
   157.0    0.2018061677E+01
   158.0    0.2060858223E+01
   159.0    0.2103031672E+01
   160.0    0.2144436316E+01
   161.0    0.2184927027E+01
   162.0    0.2224359992E+01
   163.0    0.2262593442E+01
   164.0    0.2299488380E+01
   165.0    0.2334909293E+01
   166.0    0.2368724858E+01
   167.0    0.2400808622E+01
   168.0    0.2431039667E+01
   169.0    0.2459303245E+01
   170.0    0.2485491381E+01
   171.0    0.2509503446E+01
   172.0    0.2531246694E+01
   173.0    0.2550636753E+01
   174.0    0.2567598079E+01
   175.0    0.2582064358E+01
   176.0    0.2593978862E+01
   177.0    0.2603294754E+01
   178.0    0.2609975343E+01
   179.0    0.2613994276E+01
   180.0    0.2615335687E+01
Time Now =       179.5821  Delta time =         0.0234 End EDCS
All symmetries found for E =       6.000000

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

 Title -
 Maximum l to use from k matrices (lmax) =    4
Minimum l to compute in the expansion of the DCS (lbigl) =    0
Maximum l to use in the expansion of the DCS (lbig) =    8
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     0.56398124410954E+01
         1     0.61874817343557E+01
         2     0.74932700218641E+01
         3     0.39788069254093E+01
         4     0.17775256406509E+01
         5    -0.64138363650785E-01
         6     0.41789762042168E-01
         7     0.36663422828809E-02
         8     0.16855908915867E-02

For comparison
        -1        6.00000     alcoef
         0        5.63981     alcoef
         1        6.18748     alcoef
         2        7.49327     alcoef
         3        3.97881     alcoef
         4        1.77753     alcoef
         5       -0.06414     alcoef
         6        0.04179     alcoef
         7        0.00367     alcoef
         8        0.00169     alcoef
 Total Cross Section (Angstrom^2) =  0.1984617364E+02
 Momentum Transfer Cross Section (Angstrom^2) =  0.1258837691E+02
 Differential Cross Section
   Ang   Cross Section (Angstrom^2)
     0.0    0.7017486679E+01
     1.0    0.7014484927E+01
     2.0    0.7005487077E+01
     3.0    0.6990515314E+01
     4.0    0.6969606527E+01
     5.0    0.6942812164E+01
     6.0    0.6910198044E+01
     7.0    0.6871844111E+01
     8.0    0.6827844141E+01
     9.0    0.6778305389E+01
    10.0    0.6723348202E+01
    11.0    0.6663105573E+01
    12.0    0.6597722655E+01
    13.0    0.6527356240E+01
    14.0    0.6452174188E+01
    15.0    0.6372354827E+01
    16.0    0.6288086320E+01
    17.0    0.6199566000E+01
    18.0    0.6106999676E+01
    19.0    0.6010600925E+01
    20.0    0.5910590348E+01
    21.0    0.5807194826E+01
    22.0    0.5700646755E+01
    23.0    0.5591183265E+01
    24.0    0.5479045448E+01
    25.0    0.5364477568E+01
    26.0    0.5247726278E+01
    27.0    0.5129039841E+01
    28.0    0.5008667354E+01
    29.0    0.4886857987E+01
    30.0    0.4763860225E+01
    31.0    0.4639921134E+01
    32.0    0.4515285641E+01
    33.0    0.4390195832E+01
    34.0    0.4264890279E+01
    35.0    0.4139603379E+01
    36.0    0.4014564736E+01
    37.0    0.3889998554E+01
    38.0    0.3766123073E+01
    39.0    0.3643150030E+01
    40.0    0.3521284150E+01
    41.0    0.3400722677E+01
    42.0    0.3281654935E+01
    43.0    0.3164261924E+01
    44.0    0.3048715953E+01
    45.0    0.2935180310E+01
    46.0    0.2823808965E+01
    47.0    0.2714746316E+01
    48.0    0.2608126964E+01
    49.0    0.2504075531E+01
    50.0    0.2402706511E+01
    51.0    0.2304124160E+01
    52.0    0.2208422419E+01
    53.0    0.2115684875E+01
    54.0    0.2025984755E+01
    55.0    0.1939384954E+01
    56.0    0.1855938102E+01
    57.0    0.1775686654E+01
    58.0    0.1698663019E+01
    59.0    0.1624889720E+01
    60.0    0.1554379581E+01
    61.0    0.1487135940E+01
    62.0    0.1423152900E+01
    63.0    0.1362415594E+01
    64.0    0.1304900486E+01
    65.0    0.1250575686E+01
    66.0    0.1199401297E+01
    67.0    0.1151329776E+01
    68.0    0.1106306321E+01
    69.0    0.1064269266E+01
    70.0    0.1025150506E+01
    71.0    0.9888759259E+00
    72.0    0.9553658490E+00
    73.0    0.9245354932E+00
    74.0    0.8962954399E+00
    75.0    0.8705521095E+00
    76.0    0.8472082437E+00
    77.0    0.8261633918E+00
    78.0    0.8073144003E+00
    79.0    0.7905559021E+00
    80.0    0.7757808057E+00
    81.0    0.7628807807E+00
    82.0    0.7517467386E+00
    83.0    0.7422693065E+00
    84.0    0.7343392929E+00
    85.0    0.7278481422E+00
    86.0    0.7226883776E+00
    87.0    0.7187540300E+00
    88.0    0.7159410504E+00
    89.0    0.7141477069E+00
    90.0    0.7132749607E+00
    91.0    0.7132268233E+00
    92.0    0.7139106915E+00
    93.0    0.7152376597E+00
    94.0    0.7171228072E+00
    95.0    0.7194854616E+00
    96.0    0.7222494346E+00
    97.0    0.7253432315E+00
    98.0    0.7287002327E+00
    99.0    0.7322588465E+00
   100.0    0.7359626333E+00
   101.0    0.7397604005E+00
   102.0    0.7436062679E+00
   103.0    0.7474597032E+00
   104.0    0.7512855292E+00
   105.0    0.7550539007E+00
   106.0    0.7587402529E+00
   107.0    0.7623252223E+00
   108.0    0.7657945387E+00
   109.0    0.7691388917E+00
   110.0    0.7723537700E+00
   111.0    0.7754392772E+00
   112.0    0.7783999228E+00
   113.0    0.7812443916E+00
   114.0    0.7839852920E+00
   115.0    0.7866388846E+00
   116.0    0.7892247931E+00
   117.0    0.7917656999E+00
   118.0    0.7942870261E+00
   119.0    0.7968166002E+00
   120.0    0.7993843160E+00
   121.0    0.8020217816E+00
   122.0    0.8047619629E+00
   123.0    0.8076388221E+00
   124.0    0.8106869541E+00
   125.0    0.8139412233E+00
   126.0    0.8174364016E+00
   127.0    0.8212068116E+00
   128.0    0.8252859755E+00
   129.0    0.8297062723E+00
   130.0    0.8344986060E+00
   131.0    0.8396920860E+00
   132.0    0.8453137218E+00
   133.0    0.8513881339E+00
   134.0    0.8579372831E+00
   135.0    0.8649802193E+00
   136.0    0.8725328515E+00
   137.0    0.8806077410E+00
   138.0    0.8892139181E+00
   139.0    0.8983567248E+00
   140.0    0.9080376832E+00
   141.0    0.9182543918E+00
   142.0    0.9290004493E+00
   143.0    0.9402654073E+00
   144.0    0.9520347520E+00
   145.0    0.9642899146E+00
   146.0    0.9770083118E+00
   147.0    0.9901634146E+00
   148.0    0.1003724846E+01
   149.0    0.1017658508E+01
   150.0    0.1031926733E+01
   151.0    0.1046488466E+01
   152.0    0.1061299470E+01
   153.0    0.1076312555E+01
   154.0    0.1091477828E+01
   155.0    0.1106742974E+01
   156.0    0.1122053540E+01
   157.0    0.1137353253E+01
   158.0    0.1152584341E+01
   159.0    0.1167687875E+01
   160.0    0.1182604119E+01
   161.0    0.1197272886E+01
   162.0    0.1211633907E+01
   163.0    0.1225627196E+01
   164.0    0.1239193421E+01
   165.0    0.1252274275E+01
   166.0    0.1264812834E+01
   167.0    0.1276753920E+01
   168.0    0.1288044448E+01
   169.0    0.1298633758E+01
   170.0    0.1308473947E+01
   171.0    0.1317520166E+01
   172.0    0.1325730913E+01
   173.0    0.1333068298E+01
   174.0    0.1339498289E+01
   175.0    0.1344990930E+01
   176.0    0.1349520538E+01
   177.0    0.1353065865E+01
   178.0    0.1355610243E+01
   179.0    0.1357141686E+01
   180.0    0.1357652971E+01
Time Now =       179.5904  Delta time =         0.0083 End EDCS
Time Now =       179.5934  Delta time =         0.0030 Finalize