/scratch2/people/lucchese/polyangd/tests/test19.job
test19 - CH4, G98 output,model exchange polarization potential
Thu Jan 25 20:33:33 CST 2001
0.064u 0.052s 0:00.17 64.7% 0+0k 6+0io 0pf+0w

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

wrkdir = tst157462
Moving to /scratch2/lucchese/tst157462
rm: No match.

**********************************************************************
RmData - remove data file
**********************************************************************


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


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

 PtGrp  'Td'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax   20     # maximum l to be used for wave functions
 LMaxI  40     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  40     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax   -1     # maximum m to use (-1 means use LMax)
 MMaxI  -1     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   8.5    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 2         # charge, formula type
   3           # number of terms in the formulas
   2.0 -1.0 1  # orbital occupation and coefficient for the K operators
   2.0 -1.0 1
   2.0 -1.0 1
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PN'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 1     # center for polarization term 1 is for C atom
 1     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 17.50 # value of the spherical polarizability
 3     # icrtyp, flag to determine where r match is, 3 for second crossing
       # or at nearest approach
 0     # ilntyp, flag to determine what matching line is used, 0 - use
       # l = 0 radial function as matching function
 End
 ScatEng     # list of scattering energies
  5
  0.1 0.5 2.0 10.0 20.0
 End
 FegeEng 0.477398   # Energy correction used in the fege potential
 LMaxK   10     # Maximum l in the K matirx
IterMax  -1    # Maximum Number of iterations
GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
CnvgKMat 1.0e-6 # Convergence of the K matrix
NIntReg  10    # Number of integration regions, number needed is controlled
               # by the instability in the integrator
LMaxEx   -1    # -1 implies all terms (2*LMax) alternatively one can use just
               # LMax to save computer time

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test19.g98
          using the g98 conversion program
**********************************************************************


----------------------------------------------------------------------
g98cnv - G98 conversion program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 20:33:35 2001
 Unit which contains output from g98 (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
Renormalizing contracted gaussian     1  factor =  0.10215258E+01
Renormalizing contracted gaussian     2  factor =  0.17379844E+01
Renormalizing contracted gaussian     5  factor =  0.28099485E+01
Renormalizing contracted gaussian     6  factor =  0.28099485E+01
Renormalizing contracted gaussian     7  factor =  0.28099485E+01
Renormalizing contracted gaussian    56  factor =  0.42015266E+01
Renormalizing contracted gaussian    81  factor =  0.42015266E+01
Renormalizing contracted gaussian   106  factor =  0.42015266E+01
Renormalizing contracted gaussian   131  factor =  0.42015266E+01
Selecting orbitals
from     1  to     5  number already selected     0
Number of orbitals selected is     5
 Convert G98 output Thu Jan 25 20:33:35 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 20:33:35 CST 2001
0.105u 0.110s 0:00.38 55.2% 0+0k 10+3io 3pf+0w

**********************************************************************
GetBlms - Compute blms for point group Td
**********************************************************************


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

 Begining timer Thu Jan 25 20:33:36 2001
 lmax =   40
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1        421       1  1  1
 B1        1         2        420       1 -1 -1
 B2        1         3        420      -1  1 -1
 B3        1         4        420      -1 -1  1
 Generate blms Thu Jan 25 20:33:36 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Thu Jan 25 20:33:36 2001
 lmax =   20
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 calculation type (calctp) = compute
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    1
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    24
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.100000E+01   0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   3  -0.100000E+01  -0.100000E+01   0.100000E+01   0.120000E+03   0.200000E+01
   4   0.100000E+01  -0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   5  -0.100000E+01   0.100000E+01  -0.100000E+01   0.120000E+03   0.200000E+01
   6   0.100000E+01   0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   7  -0.100000E+01  -0.100000E+01   0.100000E+01  -0.120000E+03   0.200000E+01
   8   0.100000E+01  -0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
   9  -0.100000E+01   0.100000E+01  -0.100000E+01  -0.120000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
  12   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
  13  -0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  14   0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  15   0.000000E+00  -0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  16   0.000000E+00   0.707107E+00   0.707107E+00   0.000000E+00   0.100000E+01
  17  -0.707107E+00   0.000000E+00  -0.707107E+00   0.000000E+00   0.100000E+01
  18   0.707107E+00   0.707107E+00   0.000000E+00   0.000000E+00   0.100000E+01
  19   0.000000E+00   0.000000E+00   0.100000E+01   0.900000E+02   0.300000E+01
  20   0.100000E+01   0.000000E+00   0.000000E+00   0.900000E+02   0.300000E+01
  21   0.000000E+00   0.100000E+01   0.000000E+00   0.900000E+02   0.300000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01  -0.900000E+02   0.300000E+01
  23   0.100000E+01   0.000000E+00   0.000000E+00  -0.900000E+02   0.300000E+01
  24   0.000000E+00   0.100000E+01   0.000000E+00  -0.900000E+02   0.300000E+01
 The dimension of each irreducable representation is
    A1    (  1)    A2    (  1)    E     (  2)    T1    (  3)    T2    (  3)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
    10    11    12
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1         24       1  1  1
 A2        1         2         13       1  1  1
 E         1         3         37       1  1  1
 E         2         4         37       1  1  1
 T1        1         5         50      -1 -1  1
 T1        2         6         50      -1  1 -1
 T1        3         7         50       1 -1 -1
 T2        1         8         60      -1 -1  1
 T2        2         9         60      -1  1 -1
 T2        3        10         60       1 -1 -1
 Generate blms Thu Jan 25 20:34:34 2001
 delt cpu =    56.0  tot cpu =    56.0  tot wall =    58.0
Thu Jan 25 20:34:34 CST 2001
56.024u 0.424s 0:58.59 96.3% 0+0k 29+5io 9pf+0w

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

Thu Jan 25 20:34:34 CST 2001
0.083u 0.077s 0:00.17 88.2% 0+0k 0+0io 0pf+0w

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

Unit for geometry information (iUGeom) =   51
Unit fo basis function and orbital coefficients (iUOrb) =   82
Unit for the generated grid (iUGrd) =   54
Maximum R in the grid (RMax) =     8.50000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.82360E+04
    2  Center at =     2.04723  Alpha Max = 0.33870E+02

Generated Grid

  irg  nin  ntot      step          R end
    1   32    32    0.11615E-03     0.00372
    2    8    40    0.12389E-03     0.00471
    3    8    48    0.15693E-03     0.00596
    4    8    56    0.19878E-03     0.00755
    5    8    64    0.25179E-03     0.00957
    6    8    72    0.31893E-03     0.01212
    7    8    80    0.40398E-03     0.01535
    8    8    88    0.51171E-03     0.01944
    9    8    96    0.64817E-03     0.02463
   10    8   104    0.82101E-03     0.03120
   11    8   112    0.10399E-02     0.03952
   12    8   120    0.13173E-02     0.05006
   13    8   128    0.16685E-02     0.06340
   14    8   136    0.21135E-02     0.08031
   15    8   144    0.26771E-02     0.10173
   16    8   152    0.33910E-02     0.12886
   17    8   160    0.42952E-02     0.16322
   18    8   168    0.54406E-02     0.20674
   19    8   176    0.68914E-02     0.26187
   20    8   184    0.87291E-02     0.33171
   21   64   248    0.10990E-01     1.03505
   22   56   304    0.10990E-01     1.65048
   23    8   312    0.10382E-01     1.73354
   24    8   320    0.82076E-02     1.79920
   25    8   328    0.64896E-02     1.85111
   26    8   336    0.51312E-02     1.89216
   27    8   344    0.40572E-02     1.92462
   28    8   352    0.32079E-02     1.95028
   29    8   360    0.25365E-02     1.97058
   30    8   368    0.20055E-02     1.98662
   31   32   400    0.18112E-02     2.04458
   32    8   408    0.33101E-03     2.04723
   33   32   440    0.18112E-02     2.10519
   34    8   448    0.19320E-02     2.12064
   35    8   456    0.24472E-02     2.14022
   36    8   464    0.30997E-02     2.16502
   37    8   472    0.39263E-02     2.19643
   38    8   480    0.49734E-02     2.23621
   39    8   488    0.62996E-02     2.28661
   40    8   496    0.79795E-02     2.35045
   41    8   504    0.10107E-01     2.43131
   42    8   512    0.12803E-01     2.53373
   43   64   576    0.13657E-01     3.40775
   44   64   640    0.13657E-01     4.28178
   45   64   704    0.13657E-01     5.15580
   46   64   768    0.13657E-01     6.02983
   47   64   832    0.13657E-01     6.90385
   48   64   896    0.13657E-01     7.77788
   49   48   944    0.13657E-01     8.43340
   50    8   952    0.83254E-02     8.50000

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

 Begining timer Thu Jan 25 20:34:34 2001
Maximum scattering l (lmaxs) =   20
Maximum scattering m (mmaxs) =   20
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     14
Number of regions of the same l expansion (NAngReg) =   17
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1    1  Number of radial functions =     24
   2 Symmetry type A2    1  Number of radial functions =     13
   3 Symmetry type E     1  Number of radial functions =     37
   4 Symmetry type E     2  Number of radial functions =     37
   5 Symmetry type T1    1  Number of radial functions =     50
   6 Symmetry type T1    2  Number of radial functions =     50
   7 Symmetry type T1    3  Number of radial functions =     50
   8 Symmetry type T2    1  Number of radial functions =     60
   9 Symmetry type T2    2  Number of radial functions =     60
  10 Symmetry type T2    3  Number of radial functions =     60

 Number of radial functions in abelian subgroup
   1 Symmetry type A     1  Number of radial functions =    421
   2 Symmetry type B1    1  Number of radial functions =    420
   3 Symmetry type B2    1  Number of radial functions =    420
   4 Symmetry type B3    1  Number of radial functions =    420

 For analytic integrations ntheta =     48  nphi =     21
 For numerical integrations ntheti =     88 nphii =     41

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            60
    maxlma           680           421
    maxlmh           400           111
    maxthe            58            48
    maxphi           110            21
    maxthi           112            88
    maxpii           220            41
    maxfun          2601           441
    maxfub         10201          1681
 Define angular grid Thu Jan 25 20:34:53 2001
 delt cpu =    17.9  tot cpu =    17.9  tot wall =    19.0
17.194u 1.025s 0:19.10 95.3% 0+0k 16+9io 7pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =  -82
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Output file for rotated and typed orbitals (iUOrbSym) =   52
 Begining timer Thu Jan 25 20:34:53 2001

 R of maximum density
     1  A1    1 at max irg =   20  r =   0.16322
     2  A1    1 at max irg =   36  r =   1.47464
     3  T2    1 at max irg =   43  r =   1.92462
     4  T2    2 at max irg =   43  r =   1.92462
     5  T2    3 at max irg =   43  r =   1.92462

Rotation coefficients for orbital     1  grp =    1 A1    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A1    1
     2  1.0000000000

Rotation coefficients for orbital     3  grp =    3 T2    1
     3  0.0000000000    4  1.0000000000    5  0.0000000000

Rotation coefficients for orbital     4  grp =    3 T2    2
     3  1.0000000000    4  0.0000000000    5  0.0000000000

Rotation coefficients for orbital     5  grp =    3 T2    3
     3  0.0000000000    4  0.0000000000    5  1.0000000000
Number of orbital groups and degeneracis are         3
  1  1  3
Number of orbital groups and number of electrons when fully occupied
         3
  2  2  6
 Compute final expansions Thu Jan 25 20:35:19 2001
 delt cpu =    25.0  tot cpu =    25.0  tot wall =    26.0
Thu Jan 25 20:35:19 CST 2001
41.763u 1.496s 0:45.04 96.0% 0+0k 25+13io 11pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for information about l cutoff regions (iuanrd) =   62
 Unit for basis function and orbital coefficients (iuorb) =   52
 Unit for output of single center expanded orbitals (iuout) =   55
 First orbital to expand (mofr) =    0
 Last orbital to expand (moto) =    0
 Begining timer Thu Jan 25 20:35:19 2001
 Number of r points in each I/O block (nrpibk) =   68
 Number of blocks in each function (nblks) =   15
 Number of r points in each in memory block (nrpibko) =  340
 Direct access record sizxe (real words) (nsize) = 4080
 Total scratch file size in bytes =        1468800

 Normalization integral
 Sum(    1) =   0.9999977887
 Sum(    2) =   0.0000005691
 Sum(    3) =   0.0000000500
 Sum(    4) =   0.0000000318
 Sum(    5) =   0.0000000070
 Sum(    6) =   0.0000000005
 Sum(    7) =   0.0000000021
 Sum(    8) =   0.0000000023
 Sum(    9) =   0.0000000005
 Sum(   10) =   0.0000000004
 Sum(   11) =   0.0000000000
 Sum(   12) =   0.0000000007
 Sum(   13) =   0.0000000002
 Sum(   14) =   0.0000000001
 Sum(   15) =   0.0000000000
 Sum(   16) =   0.0000000002
 Sum(   17) =   0.0000000000
 Sum(   18) =   0.0000000001
 Sum(   19) =   0.0000000000
 Sum(   20) =   0.0000000000
 Sum(   21) =   0.0000000000
 Sum(   22) =   0.0000000000
 Sum(   23) =   0.0000000000
 Sum(   24) =   0.0000000000
 Total      =   0.9999984537
 Orbital     1 of  A1    1 symmetry
     Normalization coefficient =   1.00000077

 Normalization integral
 Sum(    1) =   0.9671666234
 Sum(    2) =   0.0261760599
 Sum(    3) =   0.0045662934
 Sum(    4) =   0.0013164999
 Sum(    5) =   0.0005635420
 Sum(    6) =   0.0000330072
 Sum(    7) =   0.0001050567
 Sum(    8) =   0.0000980510
 Sum(    9) =   0.0000180636
 Sum(   10) =   0.0000158665
 Sum(   11) =   0.0000004577
 Sum(   12) =   0.0000255925
 Sum(   13) =   0.0000085487
 Sum(   14) =   0.0000024677
 Sum(   15) =   0.0000005470
 Sum(   16) =   0.0000061695
 Sum(   17) =   0.0000000079
 Sum(   18) =   0.0000033212
 Sum(   19) =   0.0000003880
 Sum(   20) =   0.0000004266
 Sum(   21) =   0.0000016015
 Sum(   22) =   0.0000000147
 Sum(   23) =   0.0000014350
 Sum(   24) =   0.0000000002
 Total      =   1.0001100417
 Orbital     2 of  A1    1 symmetry
     Normalization coefficient =   0.99994498

 Normalization integral
 Sum(    1) =   0.8882830917
 Sum(    2) =   0.0855954851
 Sum(    3) =   0.0106347581
 Sum(    4) =   0.0091445811
 Sum(    5) =   0.0038146167
 Sum(    6) =   0.0002684216
 Sum(    7) =   0.0001847979
 Sum(    8) =   0.0007519585
 Sum(    9) =   0.0003084495
 Sum(   10) =   0.0002558918
 Sum(   11) =   0.0003367278
 Sum(   12) =   0.0000399722
 Sum(   13) =   0.0000505141
 Sum(   14) =   0.0000835435
 Sum(   15) =   0.0000066632
 Sum(   16) =   0.0000020670
 Sum(   17) =   0.0000139915
 Sum(   18) =   0.0000544136
 Sum(   19) =   0.0000545488
 Sum(   20) =   0.0000032890
 Sum(   21) =   0.0000082009
 Sum(   22) =   0.0000182981
 Sum(   23) =   0.0000194446
 Sum(   24) =   0.0000011289
 Sum(   25) =   0.0000018860
 Sum(   26) =   0.0000003944
 Sum(   27) =   0.0000113681
 Sum(   28) =   0.0000042197
 Sum(   29) =   0.0000000603
 Sum(   30) =   0.0000108438
 Sum(   31) =   0.0000001858
 Sum(   32) =   0.0000044789
 Sum(   33) =   0.0000060825
 Sum(   34) =   0.0000048837
 Sum(   35) =   0.0000002434
 Sum(   36) =   0.0000000291
 Sum(   37) =   0.0000010716
 Sum(   38) =   0.0000000469
 Sum(   39) =   0.0000026119
 Sum(   40) =   0.0000015029
 Sum(   41) =   0.0000000774
 Sum(   42) =   0.0000019687
 Sum(   43) =   0.0000000012
 Sum(   44) =   0.0000011186
 Sum(   45) =   0.0000007010
 Sum(   46) =   0.0000000020
 Sum(   47) =   0.0000019299
 Sum(   48) =   0.0000012451
 Sum(   49) =   0.0000000982
 Sum(   50) =   0.0000000948
 Sum(   51) =   0.0000005647
 Sum(   52) =   0.0000001425
 Sum(   53) =   0.0000007124
 Sum(   54) =   0.0000003776
 Sum(   55) =   0.0000000909
 Sum(   56) =   0.0000000750
 Sum(   57) =   0.0000003823
 Sum(   58) =   0.0000000301
 Sum(   59) =   0.0000003410
 Sum(   60) =   0.0000004586
 Total      =   0.9999951761
 Orbital     3 of  T2    1 symmetry
     Normalization coefficient =   1.00000241
 Compute final expansions Thu Jan 25 20:37:00 2001
 delt cpu =    97.9  tot cpu =    97.9  tot wall =   101.0
Thu Jan 25 20:37:00 CST 2001
138.523u 2.730s 2:25.92 96.7% 0+0k 33+19io 15pf+0w

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


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

 Begining timer Thu Jan 25 20:37:00 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for angular grid cutoff information (iuanrd) =   62
 Unit for input of expanded orbitals (iuxorb) =   55
 Unit for output of density (iuden) =   56
Print flag =    0
 Compute density Thu Jan 25 20:37:08 2001
 delt cpu =     8.2  tot cpu =     8.2  tot wall =     8.0
Thu Jan 25 20:37:08 CST 2001
7.465u 0.884s 0:08.72 95.6% 0+0k 0+4io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer Thu Jan 25 20:37:08 2001
 vasymp =  0.10000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 20:37:14 2001
 delt cpu =     5.6  tot cpu =     5.6  tot wall =     6.0
 Nuclear part Thu Jan 25 20:37:17 2001
 delt cpu =     2.4  tot cpu =     7.9  tot wall =     9.0
Thu Jan 25 20:37:17 CST 2001
14.720u 1.637s 0:17.07 95.7% 0+0k 0+8io 0pf+0w

----------------------------------------------------------------------
vcppn - VCP Padial-Norcross polarization potential program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 20:37:17 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of vcppol potential (iuvcpl) =   63
 Compute vcppol potential Thu Jan 25 20:37:33 2001
 delt cpu =    15.1  tot cpu =    15.1  tot wall =    16.0
Thu Jan 25 20:37:33 CST 2001
28.467u 3.179s 0:33.13 95.4% 0+0k 6+11io 2pf+0w

----------------------------------------------------------------------
asypol - Program to match polarization potential to asymptotic form
----------------------------------------------------------------------

 Begining timer Thu Jan 25 20:37:33 2001
 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for input of grid cutoffs (iuanrd) =   62
 Unit for input of local polarization potential (iupoll) =   63
 Unit for output of total polarization potential (iupolt) =   64
 Print flag (iprnfg) =    0
Switching distance (SwitchD) =     0.25000
 Number of terms in the asymptotic polarization potential (nterm) =    1
Term =    1  At center =    1
Explicit coordinates =  0.00000000E+00  0.00000000E+00  0.00000000E+00
Type =    1
Last center is at (RCenterX) =   0.00000
 Radial matching parameter (icrtyp) =    3
 Matching line type (ilntyp) =    0
 Matching point is at r =   4.0316341262
 i =   1 l =   0 vdif =      0.00000000  pola =     -0.11740552  lfix =   6
 i =   2 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   3 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   4 l =   3 vdif =     -0.01548017  pola =      0.00000000  lfix =   5
 i =   5 l =   4 vdif =      0.00264928  pola =      0.00000000  lfix =   6
 i =   6 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   7 l =   4 vdif =      0.00223905  pola =      0.00000000  lfix =   6
 i =   8 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =   9 l =   5 vdif =      0.00000000  pola =      0.00000000  lfix =   7
 i =  10 l =   6 vdif =      0.00041365  pola =      0.00000000  lfix =   8
 i =  11 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  12 l =   6 vdif =     -0.00109441  pola =      0.00000000  lfix =   8
 i =  13 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  14 l =   7 vdif =     -0.00024572  pola =      0.00000000  lfix =   9
 i =  15 l =   7 vdif =      0.00000000  pola =      0.00000000  lfix =   9
 i =  16 l =   7 vdif =     -0.00022603  pola =      0.00000000  lfix =   9
 i =  17 l =   8 vdif =      0.00003234  pola =      0.00000000  lfix =  10
 i =  18 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  19 l =   8 vdif =      0.00001720  pola =      0.00000000  lfix =  10
 i =  20 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  21 l =   8 vdif =      0.00002620  pola =      0.00000000  lfix =  10
 i =  22 l =   9 vdif =     -0.00011983  pola =      0.00000000  lfix =  11
 i =  23 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  24 l =   9 vdif =      0.00024944  pola =      0.00000000  lfix =  11
 i =  25 l =   9 vdif =      0.00000000  pola =      0.00000000  lfix =  11
 i =  26 l =  10 vdif =      0.00004873  pola =      0.00000000  lfix =  12
 i =  27 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  28 l =  10 vdif =     -0.00006944  pola =      0.00000000  lfix =  12
 i =  29 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  30 l =  10 vdif =     -0.00008265  pola =      0.00000000  lfix =  12
 i =  31 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  32 l =  11 vdif =     -0.00001911  pola =      0.00000000  lfix =  13
 i =  33 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i =  34 l =  11 vdif =     -0.00001319  pola =      0.00000000  lfix =  13
 i =  35 l =  11 vdif =      0.00000000  pola =      0.00000000  lfix =  13
 i =  36 l =  11 vdif =     -0.00001691  pola =      0.00000000  lfix =  13
 i =  37 l =  12 vdif =      0.00001266  pola =      0.00000000  lfix =  14
 i =  38 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  39 l =  12 vdif =     -0.00001757  pola =      0.00000000  lfix =  14
 i =  40 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  41 l =  12 vdif =      0.00003994  pola =      0.00000000  lfix =  14
 i =  42 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  43 l =  12 vdif =      0.00000184  pola =      0.00000000  lfix =  14
 i =  44 l =  13 vdif =     -0.00000975  pola =      0.00000000  lfix =  15
 i =  45 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  46 l =  13 vdif =      0.00000968  pola =      0.00000000  lfix =  15
 i =  47 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  48 l =  13 vdif =      0.00001399  pola =      0.00000000  lfix =  15
 i =  49 l =  13 vdif =      0.00000000  pola =      0.00000000  lfix =  15
 i =  50 l =  14 vdif =      0.00000260  pola =      0.00000000  lfix =  16
 i =  51 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  52 l =  14 vdif =     -0.00000270  pola =      0.00000000  lfix =  16
 i =  53 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  54 l =  14 vdif =     -0.00000290  pola =      0.00000000  lfix =  16
 i =  55 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  56 l =  14 vdif =     -0.00000352  pola =      0.00000000  lfix =  16
 i =  57 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  58 l =  15 vdif =     -0.00000365  pola =      0.00000000  lfix =  17
 i =  59 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  60 l =  15 vdif =      0.00000387  pola =      0.00000000  lfix =  17
 i =  61 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  62 l =  15 vdif =     -0.00000904  pola =      0.00000000  lfix =  17
 i =  63 l =  15 vdif =      0.00000000  pola =      0.00000000  lfix =  17
 i =  64 l =  15 vdif =     -0.00000058  pola =      0.00000000  lfix =  17
 i =  65 l =  16 vdif =      0.00000161  pola =      0.00000000  lfix =  18
 i =  66 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  67 l =  16 vdif =     -0.00000225  pola =      0.00000000  lfix =  18
 i =  68 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  69 l =  16 vdif =      0.00000219  pola =      0.00000000  lfix =  18
 i =  70 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  71 l =  16 vdif =      0.00000372  pola =      0.00000000  lfix =  18
 i =  72 l =  16 vdif =      0.00000000  pola =      0.00000000  lfix =  18
 i =  73 l =  16 vdif =      0.00000006  pola =      0.00000000  lfix =  18
 i =  74 l =  17 vdif =     -0.00000091  pola =      0.00000000  lfix =  19
 i =  75 l =  17 vdif =      0.00000000  pola =      0.00000000  lfix =  19
 i =  76 l =  17 vdif =      0.00000056  pola =      0.00000000  lfix =  19
 i =  77 l =  17 vdif =      0.00000000  pola =      0.00000000  lfix =  19
 i =  78 l =  17 vdif =      0.00000087  pola =      0.00000000  lfix =  19
 i =  79 l =  17 vdif =      0.00000000  pola =      0.00000000  lfix =  19
 i =  80 l =  17 vdif =      0.00000105  pola =      0.00000000  lfix =  19
 i =  81 l =  17 vdif =      0.00000000  pola =      0.00000000  lfix =  19
 i =  82 l =  18 vdif =      0.00000055  pola =      0.00000000  lfix =  20
 i =  83 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  84 l =  18 vdif =     -0.00000077  pola =      0.00000000  lfix =  20
 i =  85 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  86 l =  18 vdif =      0.00000081  pola =      0.00000000  lfix =  20
 i =  87 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  88 l =  18 vdif =     -0.00000200  pola =      0.00000000  lfix =  20
 i =  89 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  90 l =  18 vdif =     -0.00000020  pola =      0.00000000  lfix =  20
 i =  91 l =  18 vdif =      0.00000000  pola =      0.00000000  lfix =  20
 i =  92 l =  19 vdif =     -0.00000052  pola =      0.00000000  lfix =  21
 i =  93 l =  19 vdif =      0.00000000  pola =      0.00000000  lfix =  21
 i =  94 l =  19 vdif =      0.00000051  pola =      0.00000000  lfix =  21
 i =  95 l =  19 vdif =      0.00000000  pola =      0.00000000  lfix =  21
 i =  96 l =  19 vdif =     -0.00000048  pola =      0.00000000  lfix =  21
 i =  97 l =  19 vdif =      0.00000000  pola =      0.00000000  lfix =  21
 i =  98 l =  19 vdif =     -0.00000095  pola =      0.00000000  lfix =  21
 i =  99 l =  19 vdif =      0.00000000  pola =      0.00000000  lfix =  21
 i = 100 l =  19 vdif =     -0.00000003  pola =      0.00000000  lfix =  21
 i = 101 l =  20 vdif =      0.00000018  pola =      0.00000000  lfix =  22
 i = 102 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
 i = 103 l =  20 vdif =     -0.00000022  pola =      0.00000000  lfix =  22
 i = 104 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
 i = 105 l =  20 vdif =      0.00000012  pola =      0.00000000  lfix =  22
 i = 106 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
 i = 107 l =  20 vdif =      0.00000026  pola =      0.00000000  lfix =  22
 i = 108 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
 i = 109 l =  20 vdif =      0.00000031  pola =      0.00000000  lfix =  22
 i = 110 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
 i = 111 l =  20 vdif =      0.00000000  pola =      0.00000000  lfix =  22
First nonzero weight at R =        3.29850
Last point of the switching region R=        4.71879
Matching factors (BFac):
  -0.118448E+00   0.143615E+01   0.000000E+00  -0.805291E-01  -0.941675E-01
   0.000000E+00  -0.941679E-01   0.142561E+01   0.000000E+00  -0.128122E+00
   0.000000E+00  -0.128120E+00   0.000000E+00  -0.111988E+00   0.000000E+00
  -0.111993E+00  -0.177332E+00   0.000000E+00  -0.177328E+00   0.000000E+00
  -0.177317E+00  -0.193842E+00   0.000000E+00  -0.193835E+00   0.000000E+00
  -0.133237E+00   0.000000E+00  -0.133250E+00   0.000000E+00  -0.133260E+00
   0.000000E+00  -0.319312E+00   0.000000E+00  -0.319200E+00   0.000000E+00
  -0.319269E+00  -0.238316E+00   0.000000E+00  -0.281238E+00   0.000000E+00
  -0.264887E+00   0.000000E+00  -0.129202E+00  -0.559033E-01   0.000000E+00
  -0.559649E-01   0.000000E+00  -0.559284E-01   0.000000E+00  -0.645946E+00
   0.000000E+00  -0.645503E+00   0.000000E+00  -0.644359E+00   0.000000E+00
  -0.646021E+00   0.000000E+00  -0.328865E+00   0.000000E+00  -0.493899E+00
   0.000000E+00  -0.398795E+00   0.000000E+00  -0.782978E-01  -0.286099E-01
   0.000000E+00  -0.220702E-01   0.000000E+00  -0.252532E-01   0.000000E+00
  -0.243737E-01   0.000000E+00  -0.231480E+00  -0.113243E+01   0.000000E+00
  -0.112860E+01   0.000000E+00  -0.112506E+01   0.000000E+00  -0.114083E+01
   0.000000E+00  -0.461898E+00   0.000000E+00  -0.568160E+00   0.000000E+00
  -0.127231E+01   0.000000E+00  -0.693524E+00   0.000000E+00  -0.165351E+00
   0.000000E+00   0.265273E-01   0.000000E+00   0.240780E-01   0.000000E+00
   0.255237E-01   0.000000E+00   0.266224E-01   0.000000E+00   0.504930E-01
  -0.204285E+01   0.000000E+00  -0.180085E+01   0.000000E+00  -0.192368E+01
   0.000000E+00  -0.189807E+01   0.000000E+00  -0.205525E+01   0.000000E+00
   0.103485E+01
Total asymptotic potential is   0.17500000E+02
 Compute total polarizaiton potential Thu Jan 25 20:37:43 2001
 delt cpu =     9.3  tot cpu =     9.3  tot wall =    10.0
Thu Jan 25 20:37:43 CST 2001
Thu Jan 25 20:37:43 CST 2001
36.907u 4.135s 0:43.01 95.3% 0+0k 12+16io 4pf+0w

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


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

LocExchg fege

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


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

ScatContSym A1

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


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

 Begining timer Thu Jan 25 20:37:44 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 20:38:24 2001
 delt cpu =    38.9  tot cpu =    38.9  tot wall =    40.0
Thu Jan 25 20:38:24 CST 2001
37.306u 1.911s 0:40.81 96.0% 0+0k 0+5io 0pf+0w
Thu Jan 25 20:38:24 CST 2001
37.309u 1.922s 0:40.83 96.0% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 20:38:24 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =A1
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    24
Number of asymptotic solutions on the right (NAsymR) =     8
Number of asymptotic solutions on the left (NAsymL) =     8
 Number of orthogonality constraints (NOrthUse) =    2

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 20:38:33 2001
 delt cpu =     8.2  tot cpu =     8.2  tot wall =     9.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.72103011E+00
 i =  2  lval =   3  stpote =  0.72812001E-11
 i =  3  lval =   3  stpote =  0.75937402E-15
 i =  4  lval =   4  stpote = -0.69442744E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.20860934 (a.u)  rmsk=     0.00244776
     REAL PART -  Final k matrix
     ROW  1
  0.19522777E-01 0.32567654E-03-0.58857127E-05-0.13241829E-08-0.16517700E-10
  0.61216682E-13-0.50964908E-14 0.69063190E-16
     ROW  2
  0.32567654E-03 0.12937179E-02-0.13341705E-03-0.11519723E-04-0.94081734E-07
 -0.16446849E-11-0.95779712E-11 0.69952484E-13
     ROW  3
 -0.58857128E-05-0.13341705E-03 0.57886556E-03 0.82051932E-06 0.54263202E-05
 -0.55165543E-07 0.32438259E-12-0.28740521E-11
     ROW  4
 -0.13241855E-08-0.11519723E-04 0.82051932E-06 0.18711441E-03 0.18076224E-04
  0.10752480E-06 0.28296959E-05-0.13503191E-07
     ROW  5
 -0.16517760E-10-0.94081735E-07 0.54263202E-05 0.18076224E-04 0.11996749E-03
 -0.10786504E-04 0.11772402E-06-0.18697420E-05
     ROW  6
  0.61217089E-13-0.16446745E-11-0.55165543E-07 0.10752480E-06-0.10786504E-04
  0.81507972E-04 0.27250910E-05 0.62226558E-07
     ROW  7
 -0.50965813E-14-0.95780665E-11 0.32438432E-12 0.28296959E-05 0.11772402E-06
  0.27250910E-05 0.57707457E-04-0.53793557E-05
     ROW  8
  0.69065597E-16 0.69954350E-13-0.28740708E-11-0.13503191E-07-0.18697420E-05
  0.62226558E-07-0.53793557E-05 0.42100261E-04
 eigenphases
  0.4036723E-04  0.5898556E-04  0.7880380E-04  0.1183828E-03  0.1916717E-03
  0.5547010E-03  0.1312248E-02  0.1952611E-01
 eigenphase sum 0.218813E-01  scattering length=  -0.25527
 eps+pi 0.316347E+01  eps+2*pi 0.630507E+01

Iter =   1 c.s. =      0.20860934 (a.u)  rmsk=     0.00244776
 End of this energy Thu Jan 25 20:39:00 2001
 delt cpu =    25.1  tot cpu =    33.3  tot wall =    36.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0130  in      4 regions
Iter =   1 c.s. =      1.83287915 (a.u)  rmsk=     0.01635820
     REAL PART -  Final k matrix
     ROW  1
 -0.13063076E+00 0.18995927E-02-0.74767124E-04-0.83300414E-07-0.23905138E-08
  0.20181922E-10-0.17846780E-11 0.46100753E-13
     ROW  2
  0.18995927E-02 0.65818673E-02-0.67066257E-03-0.57013822E-04-0.10713902E-05
  0.16385666E-09-0.62252932E-09 0.11178622E-10
     ROW  3
 -0.74767129E-04-0.67066257E-03 0.28902020E-02 0.91863822E-05 0.26462602E-04
 -0.62177273E-06 0.10416203E-09-0.18092185E-09
     ROW  4
 -0.83300479E-07-0.57013822E-04 0.91863822E-05 0.94567741E-03 0.90749786E-04
  0.11898995E-05 0.13272260E-04-0.15342569E-06
     ROW  5
 -0.23905179E-08-0.10713902E-05 0.26462602E-04 0.90749786E-04 0.60775158E-03
 -0.54184725E-04 0.13044338E-05-0.84503915E-05
     ROW  6
  0.20181995E-10 0.16385674E-09-0.62177273E-06 0.11898995E-05-0.54184725E-04
  0.41301561E-03 0.13721945E-04 0.68817583E-06
     ROW  7
 -0.17846871E-11-0.62252991E-09 0.10416204E-09 0.13272260E-04 0.13044338E-05
  0.13721945E-04 0.29686389E-03-0.27324119E-04
     ROW  8
  0.46100672E-13 0.11178642E-10-0.18092205E-09-0.15342569E-06-0.84503915E-05
  0.68817583E-06-0.27324119E-04 0.21818692E-03
 eigenphases
 -0.1299211E+00  0.2093699E-03  0.3033988E-03  0.3995874E-03  0.5998050E-03
  0.9684400E-03  0.2772929E-02  0.6726251E-02
 eigenphase sum-0.117941E+00  scattering length=   0.61810
 eps+pi 0.302365E+01  eps+2*pi 0.616524E+01

Iter =   1 c.s. =      1.83287915 (a.u)  rmsk=     0.01635820
 End of this energy Thu Jan 25 20:39:27 2001
 delt cpu =    25.7  tot cpu =    59.1  tot wall =    63.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1560  in      5 regions
Iter =   1 c.s. =      6.50858174 (a.u)  rmsk=     0.07000869
     REAL PART -  Final k matrix
     ROW  1
 -0.55894556E+00 0.12224513E-01-0.92178732E-03-0.42097347E-05-0.23985399E-06
  0.40407738E-08-0.56692886E-09 0.27150517E-10
     ROW  2
  0.12224513E-01 0.27968478E-01-0.28167946E-02-0.22829722E-03-0.90044158E-05
  0.19860671E-07-0.20078613E-07 0.76536733E-09
     ROW  3
 -0.92178738E-03-0.28167945E-02 0.11534658E-01 0.74753876E-04 0.10528849E-03
 -0.48986370E-05 0.81018526E-08-0.59580018E-08
     ROW  4
 -0.42097365E-05-0.22829722E-03 0.74753877E-04 0.38147730E-02 0.36362625E-03
  0.93126437E-05 0.52607517E-04-0.12555432E-05
     ROW  5
 -0.23985419E-06-0.90044165E-05 0.10528849E-03 0.36362625E-03 0.24397183E-02
 -0.21705872E-03 0.10448689E-04-0.33270703E-04
     ROW  6
  0.40407806E-08 0.19860692E-07-0.48986371E-05 0.93126437E-05-0.21705872E-03
  0.16511450E-02 0.54949892E-04 0.55023858E-05
     ROW  7
 -0.56693060E-09-0.20078658E-07 0.81018567E-08 0.52607517E-04 0.10448689E-04
  0.54949892E-04 0.11975571E-02-0.10951374E-03
     ROW  8
  0.27150676E-10 0.76537138E-09-0.59580105E-08-0.12555432E-05-0.33270703E-04
  0.55023858E-05-0.10951374E-03 0.88014768E-03
 eigenphases
 -0.5098801E+00  0.8449741E-03  0.1223286E-02  0.1598060E-02  0.2409119E-02
  0.3904124E-02  0.1106835E-01  0.2868602E-01
 eigenphase sum-0.460146E+00  scattering length=   1.29272
 eps+pi 0.268145E+01  eps+2*pi 0.582304E+01

Iter =   1 c.s. =      6.50858174 (a.u)  rmsk=     0.07000869
 End of this energy Thu Jan 25 20:39:55 2001
 delt cpu =    26.7  tot cpu =    85.8  tot wall =    91.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      5.51784218 (a.u)  rmsk=     0.56871996
     REAL PART -  Final k matrix
     ROW  1
 -0.44836243E+01 0.52174668E+00-0.86270081E-01-0.24536755E-02-0.29606255E-03
  0.10851531E-04-0.26036329E-05 0.27434308E-06
     ROW  2
  0.52174668E+00 0.18020858E+00-0.24378050E-01-0.20301362E-02-0.20014167E-03
  0.43346414E-05-0.16958266E-05 0.18563361E-06
     ROW  3
 -0.86270083E-01-0.24378050E-01 0.61215709E-01 0.10774005E-02 0.65218723E-03
 -0.58676746E-04 0.13972745E-05-0.39159339E-06
     ROW  4
 -0.24536756E-02-0.20301362E-02 0.10774005E-02 0.19571831E-01 0.18781726E-02
  0.93368820E-04 0.26666612E-03-0.15475793E-04
     ROW  5
 -0.29606256E-03-0.20014167E-03 0.65218722E-03 0.18781726E-02 0.12286362E-01
 -0.10935124E-02 0.11913836E-03-0.16632642E-03
     ROW  6
  0.10851530E-04 0.43346415E-05-0.58676746E-04 0.93368820E-04-0.10935124E-02
  0.81896401E-02 0.27496061E-03 0.62120951E-04
     ROW  7
 -0.26036328E-05-0.16958268E-05 0.13972745E-05 0.26666612E-03 0.11913836E-03
  0.27496061E-03 0.60545073E-02-0.54897140E-03
     ROW  8
  0.27434306E-06 0.18563364E-06-0.39159347E-06-0.15475793E-04-0.16632642E-03
  0.62120951E-04-0.54897140E-03 0.44276329E-02
 eigenphases
 -0.1354122E+01  0.4253315E-02  0.6175227E-02  0.7932324E-02  0.1212794E-01
  0.1998945E-01  0.5641594E-01  0.2394672E+00
 eigenphase sum-0.100776E+01  scattering length=   1.84800
 eps+pi 0.213383E+01  eps+2*pi 0.527542E+01

Iter =   1 c.s. =      5.51784218 (a.u)  rmsk=     0.56871996
 End of this energy Thu Jan 25 20:40:24 2001
 delt cpu =    27.7  tot cpu =   113.5  tot wall =   120.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      3.64536607 (a.u)  rmsk=     1.12320339
     REAL PART -  Final k matrix
     ROW  1
  0.74380443E+01-0.31143187E+01 0.71485248E+00 0.40431719E-01 0.68210208E-02
 -0.35137174E-03 0.11441459E-03-0.16259622E-04
     ROW  2
 -0.31143187E+01 0.21207378E+01-0.47031220E+00-0.30202594E-01-0.49861669E-02
  0.24549625E-03-0.86500569E-04 0.12331067E-04
     ROW  3
  0.71485248E+00-0.47031220E+00 0.22077104E+00 0.97206034E-02 0.30648383E-02
 -0.28278863E-03 0.32105033E-04-0.63382490E-05
     ROW  4
  0.40431718E-01-0.30202594E-01 0.97206034E-02 0.41503495E-01 0.44503428E-02
  0.23966130E-03 0.65710229E-03-0.56353484E-04
     ROW  5
  0.68210206E-02-0.49861669E-02 0.30648383E-02 0.44503428E-02 0.25058051E-01
 -0.23417124E-02 0.36096349E-03-0.36899280E-03
     ROW  6
 -0.35137173E-03 0.24549624E-03-0.28278863E-03 0.23966130E-03-0.23417124E-02
  0.16332984E-01 0.56276028E-03 0.18094184E-03
     ROW  7
  0.11441459E-03-0.86500569E-04 0.32105032E-04 0.65710229E-03 0.36096349E-03
  0.56276028E-03 0.12226415E-01-0.11142606E-02
     ROW  8
 -0.16259622E-04 0.12331068E-04-0.63382492E-05-0.56353484E-04-0.36899280E-03
  0.18094184E-03-0.11142606E-02 0.88992646E-02
 eigenphases
  0.8543457E-02  0.1245064E-01  0.1577349E-01  0.2457380E-01  0.4202207E-01
  0.1103431E+00  0.6193506E+00  0.1459606E+01
 eigenphase sum 0.229266E+01  scattering length=   0.93687
 eps+pi 0.543426E+01  eps+2*pi 0.857585E+01

Iter =   1 c.s. =      3.64536607 (a.u)  rmsk=     1.12320339
 End of this energy Thu Jan 25 20:40:54 2001
 delt cpu =    28.8  tot cpu =   142.3  tot wall =   150.0

**********************************************************************
Copying results to fege.kmat
**********************************************************************

Thu Jan 25 20:40:54 CST 2001
171.361u 10.559s 3:11.40 95.0% 0+0k 15+41io 11pf+0w

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


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

ScatContSym A2

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


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

 Begining timer Thu Jan 25 20:40:55 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 20:41:35 2001
 delt cpu =    38.8  tot cpu =    38.8  tot wall =    40.0
Thu Jan 25 20:41:36 CST 2001
37.269u 1.833s 0:40.68 96.0% 0+0k 0+5io 0pf+0w
Thu Jan 25 20:41:36 CST 2001
37.273u 1.844s 0:40.69 96.1% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 20:41:36 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =A2
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    13
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 20:41:44 2001
 delt cpu =     7.6  tot cpu =     7.6  tot wall =     8.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.72103011E+00
 i =  2  lval =   3  stpote =  0.72812001E-11
 i =  3  lval =   3  stpote =  0.75937402E-15
 i =  4  lval =   4  stpote = -0.69442744E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00002170 (a.u)  rmsk=     0.00006655
     REAL PART -  Final k matrix
     ROW  1
  0.18636472E-03 0.23391914E-05-0.16568529E-07
     ROW  2
  0.23391914E-05 0.57653679E-04-0.41165236E-05
     ROW  3
 -0.16568529E-07-0.41165236E-05 0.42005730E-04
 eigenphases
  0.4098682E-04  0.5863003E-04  0.1864073E-03
 eigenphase sum 0.286024E-03  scattering length=  -0.00334
 eps+pi 0.314188E+01  eps+2*pi 0.628347E+01

Iter =   1 c.s. =      0.00002170 (a.u)  rmsk=     0.00006655
 End of this energy Thu Jan 25 20:41:56 2001
 delt cpu =    11.5  tot cpu =    19.1  tot wall =    20.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0130  in      4 regions
Iter =   1 c.s. =      0.00011042 (a.u)  rmsk=     0.00033574
     REAL PART -  Final k matrix
     ROW  1
  0.93725591E-03 0.10971438E-04-0.18701158E-06
     ROW  2
  0.10971438E-04 0.29625542E-03-0.20909601E-04
     ROW  3
 -0.18701158E-06-0.20909601E-04 0.21711234E-03
 eigenphases
  0.2119193E-03  0.3012603E-03  0.9374438E-03
 eigenphase sum 0.145062E-02  scattering length=  -0.00757
 eps+pi 0.314304E+01  eps+2*pi 0.628464E+01

Iter =   1 c.s. =      0.00011042 (a.u)  rmsk=     0.00033574
 End of this energy Thu Jan 25 20:42:08 2001
 delt cpu =    11.3  tot cpu =    30.4  tot wall =    32.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1560  in      5 regions
Iter =   1 c.s. =      0.00044183 (a.u)  rmsk=     0.00134317
     REAL PART -  Final k matrix
     ROW  1
  0.37466253E-02 0.43474110E-04-0.14897309E-05
     ROW  2
  0.43474110E-04 0.11926596E-02-0.83802189E-04
     ROW  3
 -0.14897309E-05-0.83802189E-04 0.87149997E-03
 eigenphases
  0.8509205E-03  0.1212496E-02  0.3747351E-02
 eigenphase sum 0.581077E-02  scattering length=  -0.01516
 eps+pi 0.314740E+01  eps+2*pi 0.628900E+01

Iter =   1 c.s. =      0.00044183 (a.u)  rmsk=     0.00134317
 End of this energy Thu Jan 25 20:42:21 2001
 delt cpu =    12.5  tot cpu =    42.8  tot wall =    45.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      0.00220905 (a.u)  rmsk=     0.00671672
     REAL PART -  Final k matrix
     ROW  1
  0.18731363E-01 0.21841101E-03-0.15846374E-04
     ROW  2
  0.21841101E-03 0.59981920E-02-0.41974558E-03
     ROW  3
 -0.15846374E-04-0.41974558E-03 0.43288555E-02
 eigenphases
  0.4229145E-02  0.6094019E-02  0.1873295E-01
 eigenphase sum 0.290561E-01  scattering length=  -0.03390
 eps+pi 0.317065E+01  eps+2*pi 0.631224E+01

Iter =   1 c.s. =      0.00220905 (a.u)  rmsk=     0.00671672
 End of this energy Thu Jan 25 20:42:35 2001
 delt cpu =    12.9  tot cpu =    55.7  tot wall =    59.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      0.00457114 (a.u)  rmsk=     0.01367082
     REAL PART -  Final k matrix
     ROW  1
  0.38215800E-01 0.52330693E-03-0.49343311E-04
     ROW  2
  0.52330693E-03 0.12059132E-01-0.84963743E-03
     ROW  3
 -0.49343311E-04-0.84963743E-03 0.86113550E-02
 eigenphases
  0.8412983E-02  0.1224608E-01  0.3820781E-01
 eigenphase sum 0.588669E-01  scattering length=  -0.04861
 eps+pi 0.320046E+01  eps+2*pi 0.634205E+01

Iter =   1 c.s. =      0.00457114 (a.u)  rmsk=     0.01367082
 End of this energy Thu Jan 25 20:42:49 2001
 delt cpu =    13.4  tot cpu =    69.1  tot wall =    73.0

**********************************************************************
Copying results to fege.kmat
**********************************************************************

Thu Jan 25 20:42:49 CST 2001
101.481u 7.029s 1:54.00 95.1% 0+0k 0+39io 0pf+0w

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


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

ScatContSym E

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


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

 Begining timer Thu Jan 25 20:42:49 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 20:43:30 2001
 delt cpu =    38.8  tot cpu =    38.8  tot wall =    41.0
Thu Jan 25 20:43:30 CST 2001
37.312u 1.823s 0:40.76 96.0% 0+0k 0+5io 0pf+0w
Thu Jan 25 20:43:30 CST 2001
37.315u 1.834s 0:40.78 95.9% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 20:43:30 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =E
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    37
Number of asymptotic solutions on the right (NAsymR) =    10
Number of asymptotic solutions on the left (NAsymL) =    10
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 20:43:39 2001
 delt cpu =     8.9  tot cpu =     8.9  tot wall =     9.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.72103011E+00
 i =  2  lval =   3  stpote =  0.72812001E-11
 i =  3  lval =   3  stpote =  0.75937402E-15
 i =  4  lval =   4  stpote = -0.69442744E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00828187 (a.u)  rmsk=     0.00039010
     REAL PART -  Final k matrix
     ROW  1
  0.38351249E-02 0.55403499E-05 0.21658528E-04-0.26350186E-06 0.34605664E-11
 -0.28030839E-10 0.34730904E-11-0.25509696E-12 0.60916365E-15 0.55009169E-16
     ROW  2
  0.55403499E-05 0.58106750E-03 0.28718984E-04 0.36636076E-06 0.59060042E-05
 -0.24043311E-07-0.44102099E-07 0.24602690E-12-0.33649519E-12-0.33028607E-11
     ROW  3
  0.21658528E-04 0.28718984E-04 0.31288930E-03-0.28575543E-04 0.23895863E-06
 -0.39646892E-05 0.48532917E-06-0.24656068E-07-0.85306379E-13-0.93131643E-13
     ROW  4
 -0.26350187E-06 0.36636076E-06-0.28575543E-04 0.18617780E-03 0.62846787E-05
  0.17968612E-06 0.72957045E-08 0.22263932E-05-0.17649233E-07-0.22748197E-08
     ROW  5
  0.34605895E-11 0.59060042E-05 0.23895863E-06 0.62846787E-05 0.12010922E-03
 -0.69705673E-05-0.75983448E-05 0.61448736E-07-0.20170725E-06-0.19728760E-05
     ROW  6
 -0.28031164E-10-0.24043311E-07-0.39646892E-05 0.17968612E-06-0.69705673E-05
  0.81787486E-04-0.51474808E-07 0.77077231E-05 0.30867075E-07 0.45384601E-07
     ROW  7
  0.34731297E-11-0.44102100E-07 0.48532917E-06 0.72957045E-08-0.75983448E-05
 -0.51474808E-07 0.81534414E-04-0.36136013E-12 0.38950778E-08 0.38097369E-07
     ROW  8
 -0.25510501E-12 0.24602670E-12-0.24656068E-07 0.22263932E-05 0.61448736E-07
  0.77077231E-05-0.36136011E-12 0.57613396E-04-0.47314241E-05-0.18088969E-05
     ROW  9
  0.60921911E-15-0.33649739E-12-0.85306047E-13-0.17649233E-07-0.20170725E-06
  0.30867075E-07 0.38950778E-08-0.47314241E-05 0.42003663E-04 0.64629628E-08
     ROW 10
  0.55015731E-16-0.33028821E-11-0.93131802E-13-0.22748197E-08-0.19728760E-05
  0.45384601E-07 0.38097369E-07-0.18088969E-05 0.64629628E-08 0.42127122E-04
 eigenphases
  0.4038618E-04  0.4206635E-04  0.5682882E-04  0.7959657E-04  0.8339620E-04
  0.1220739E-03  0.1805953E-03  0.3160412E-03  0.5841819E-03  0.3835249E-02
 eigenphase sum 0.534042E-02  scattering length=  -0.06229
 eps+pi 0.314693E+01  eps+2*pi 0.628853E+01

Iter =   1 c.s. =      0.00828187 (a.u)  rmsk=     0.00039010
 End of this energy Thu Jan 25 20:44:19 2001
 delt cpu =    37.2  tot cpu =    46.1  tot wall =    49.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0130  in      4 regions
Iter =   1 c.s. =      0.04335795 (a.u)  rmsk=     0.00199623
     REAL PART -  Final k matrix
     ROW  1
  0.19637033E-01 0.62758422E-04 0.10731718E-03-0.29345521E-05 0.11824138E-08
 -0.17163177E-08 0.20329441E-09-0.38447302E-10 0.26363691E-12 0.18413546E-13
     ROW  2
  0.62758422E-04 0.29144474E-02 0.14397974E-03 0.40568820E-05 0.28801073E-04
 -0.27397200E-06-0.49672040E-06 0.13614958E-10-0.21453698E-10-0.20725952E-09
     ROW  3
  0.10731718E-03 0.14397974E-03 0.15764637E-02-0.14309589E-03 0.26604068E-05
 -0.19156152E-04 0.23446994E-05-0.28301940E-06 0.17552618E-10-0.19426766E-10
     ROW  4
 -0.29345521E-05 0.40568820E-05-0.14309589E-03 0.93518518E-03 0.31550889E-04
  0.20011771E-05 0.79176481E-07 0.10442531E-04-0.19924697E-06-0.26047096E-07
     ROW  5
  0.11824143E-08 0.28801073E-04 0.26604068E-05 0.31550889E-04 0.60933455E-03
 -0.35016023E-04-0.38169516E-04 0.67921654E-06-0.91165814E-06-0.89164608E-05
     ROW  6
 -0.17163194E-08-0.27397200E-06-0.19156152E-04 0.20011771E-05-0.35016023E-04
  0.41615883E-03-0.57727364E-06 0.38811801E-04 0.34012660E-06 0.50178045E-06
     ROW  7
  0.20329460E-09-0.49672040E-06 0.23446994E-05 0.79176481E-07-0.38169516E-04
 -0.57727364E-06 0.41331092E-03-0.55573296E-10 0.43115228E-07 0.42170719E-06
     ROW  8
 -0.38447371E-10 0.13614957E-10-0.28301940E-06 0.10442531E-04 0.67921654E-06
  0.38811801E-04-0.55573294E-10 0.29580230E-03-0.24032918E-04-0.91881615E-05
     ROW  9
  0.26363767E-12-0.21453722E-10 0.17552622E-10-0.19924697E-06-0.91165814E-06
  0.34012660E-06 0.43115228E-07-0.24032918E-04 0.21708909E-03 0.73800126E-07
     ROW 10
  0.18413599E-13-0.20725975E-09-0.19426768E-10-0.26047096E-07-0.89164608E-05
  0.50178045E-06 0.42170719E-06-0.91881615E-05 0.73800126E-07 0.21849101E-03
 eigenphases
  0.2088966E-03  0.2181180E-03  0.2919245E-03  0.4037105E-03  0.4243760E-03
  0.6189903E-03  0.9075493E-03  0.1591975E-02  0.2929853E-02  0.1963539E-01
 eigenphase sum 0.272308E-01  scattering length=  -0.14208
 eps+pi 0.316882E+01  eps+2*pi 0.631042E+01

Iter =   1 c.s. =      0.04335795 (a.u)  rmsk=     0.00199623
 End of this energy Thu Jan 25 20:45:00 2001
 delt cpu =    38.7  tot cpu =    84.7  tot wall =    90.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1560  in      5 regions
Iter =   1 c.s. =      0.21332815 (a.u)  rmsk=     0.00888728
     REAL PART -  Final k matrix
     ROW  1
  0.87690548E-01 0.56995987E-03 0.45327762E-03-0.23709261E-04 0.99695742E-07
 -0.56956146E-07 0.50683015E-08-0.24711663E-08 0.32946208E-10-0.43988948E-11
     ROW  2
  0.56995986E-03 0.11715981E-01 0.58086138E-03 0.31510476E-04 0.11452886E-03
 -0.22593477E-05-0.39025646E-05 0.25973725E-09-0.74207818E-09-0.67220418E-08
     ROW  3
  0.45327762E-03 0.58086138E-03 0.63581197E-02-0.57409307E-03 0.21235289E-04
 -0.76050048E-04 0.92905065E-05-0.23034558E-05 0.17270844E-08-0.14003290E-08
     ROW  4
 -0.23709263E-04 0.31510476E-04-0.57409307E-03 0.37307984E-02 0.12637428E-03
  0.16064188E-04 0.57008245E-06 0.41388031E-04-0.15883504E-05-0.21960184E-06
     ROW  5
  0.99695794E-07 0.11452886E-03 0.21235289E-04 0.12637428E-03 0.24521360E-02
 -0.14028470E-03-0.15291215E-03 0.53888733E-05-0.35914692E-05-0.35102583E-04
     ROW  6
 -0.56956300E-07-0.22593478E-05-0.76050048E-04 0.16064188E-04-0.14028470E-03
  0.16763373E-02-0.45770712E-05 0.15544155E-03 0.26812321E-05 0.40079273E-05
     ROW  7
  0.50683162E-08-0.39025647E-05 0.92905065E-05 0.57008245E-06-0.15291215E-03
 -0.45770712E-05 0.16534478E-02-0.38515301E-08 0.34591927E-06 0.33835940E-05
     ROW  8
 -0.24711825E-08 0.25973675E-09-0.23034558E-05 0.41388031E-04 0.53888733E-05
  0.15544155E-03-0.38515301E-08 0.11890955E-02-0.96318105E-04-0.36824106E-04
     ROW  9
  0.32946686E-10-0.74207927E-09 0.17270850E-08-0.15883504E-05-0.35914692E-05
  0.26812321E-05 0.34591927E-06-0.96318105E-04 0.87132056E-03 0.60432094E-06
     ROW 10
 -0.43988915E-11-0.67220515E-08-0.14003293E-08-0.21960184E-06-0.35102583E-04
  0.40079273E-05 0.33835940E-05-0.36824106E-04 0.60432094E-06 0.88255585E-03
 eigenphases
  0.8391127E-03  0.8804155E-03  0.1174139E-02  0.1615511E-02  0.1708757E-02
  0.2489738E-02  0.3622361E-02  0.6417975E-02  0.1177427E-01  0.8747362E-01
 eigenphase sum 0.117996E+00  scattering length=  -0.30920
 eps+pi 0.325959E+01  eps+2*pi 0.640118E+01

Iter =   1 c.s. =      0.21332815 (a.u)  rmsk=     0.00888728
 End of this energy Thu Jan 25 20:45:44 2001
 delt cpu =    40.0  tot cpu =   124.8  tot wall =   134.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      1.08260422 (a.u)  rmsk=     0.04951698
     REAL PART -  Final k matrix
     ROW  1
  0.48898354E+00 0.10444879E-01 0.56629858E-02-0.51335227E-03 0.22454862E-04
 -0.79974352E-05-0.98658007E-07-0.62925876E-06 0.15235621E-07-0.15471016E-07
     ROW  2
  0.10444879E-01 0.62700384E-01 0.37353874E-02 0.32712908E-03 0.69337318E-03
 -0.34200288E-04-0.46158254E-04-0.14670376E-06-0.52624391E-07-0.38627374E-06
     ROW  3
  0.56629858E-02 0.37353874E-02 0.33266372E-01-0.31248613E-02 0.24893275E-03
 -0.40669371E-03 0.47278167E-04-0.29046939E-04 0.25150188E-06-0.18294788E-06
     ROW  4
 -0.51335227E-03 0.32712908E-03-0.31248613E-02 0.18598577E-01 0.64559790E-03
  0.18669381E-03 0.25461627E-05 0.20929010E-03-0.16953541E-04-0.30641663E-05
     ROW  5
  0.22454862E-04 0.69337317E-03 0.24893275E-03 0.64559790E-03 0.12410622E-01
 -0.70855645E-03-0.77139868E-03 0.58255909E-04-0.18210934E-04-0.17506027E-03
     ROW  6
 -0.79974356E-05-0.34200288E-04-0.40669370E-03 0.18669381E-03-0.70855645E-03
  0.84734915E-02-0.48501911E-04 0.78041722E-03 0.27958874E-04 0.45036144E-04
     ROW  7
 -0.98657991E-07-0.46158253E-04 0.47278167E-04 0.25461628E-05-0.77139868E-03
 -0.48501911E-04 0.82116238E-02-0.49046300E-06 0.39755008E-05 0.38914982E-04
     ROW  8
 -0.62925879E-06-0.14670376E-06-0.29046938E-04 0.20929010E-03 0.58255909E-04
  0.78041722E-03-0.49046300E-06 0.59623142E-02-0.48221242E-03-0.18437757E-03
     ROW  9
  0.15235621E-07-0.52624401E-07 0.25150188E-06-0.16953541E-04-0.18210934E-04
  0.27958874E-04 0.39755008E-05-0.48221242E-03 0.43272736E-02 0.75375600E-05
     ROW 10
 -0.15471017E-07-0.38627382E-06-0.18294788E-06-0.30641663E-05-0.17506027E-03
  0.45036144E-04 0.38914982E-04-0.18437757E-03 0.75375600E-05 0.44527768E-02
 eigenphases
  0.4173123E-02  0.4435330E-02  0.5891406E-02  0.8026342E-02  0.8627353E-02
  0.1258186E-01  0.1801566E-01  0.3341735E-01  0.6280775E-01  0.4550611E+00
 eigenphase sum 0.613037E+00  scattering length=  -0.82053
 eps+pi 0.375463E+01  eps+2*pi 0.689622E+01

Iter =   1 c.s. =      1.08260422 (a.u)  rmsk=     0.04951698
 End of this energy Thu Jan 25 20:46:27 2001
 delt cpu =    41.5  tot cpu =   166.2  tot wall =   177.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      1.04515564 (a.u)  rmsk=     0.07653575
     REAL PART -  Final k matrix
     ROW  1
  0.74732478E+00 0.25769378E-01 0.14127891E-01-0.14895141E-02 0.16413085E-03
 -0.65115354E-04-0.28678912E-05-0.63116054E-05 0.19740626E-06-0.23373129E-06
     ROW  2
  0.25769378E-01 0.13021395E+00 0.11005616E-01 0.81247883E-03 0.21759655E-02
 -0.17195900E-03-0.18253777E-03-0.32605312E-05-0.44706695E-06-0.35276002E-05
     ROW  3
  0.14127891E-01 0.11005616E-01 0.72337052E-01-0.79946467E-02 0.85566956E-03
 -0.11632633E-02 0.11973663E-03-0.11878464E-03 0.23088593E-05-0.17211387E-05
     ROW  4
 -0.14895141E-02 0.81247883E-03-0.79946467E-02 0.38011321E-01 0.14539816E-02
  0.59991924E-03-0.64954479E-05 0.51143548E-03-0.53053727E-04-0.11818823E-04
     ROW  5
  0.16413085E-03 0.21759655E-02 0.85566956E-03 0.14539816E-02 0.25361274E-01
 -0.15286644E-02-0.16569308E-02 0.16449338E-03-0.41767974E-04-0.38533487E-03
     ROW  6
 -0.65115354E-04-0.17195900E-03-0.11632633E-02 0.59991924E-03-0.15286644E-02
  0.17168067E-01-0.13124465E-03 0.16157398E-02 0.73346408E-04 0.13068364E-03
     ROW  7
 -0.28678913E-05-0.18253777E-03 0.11973663E-03-0.64954478E-05-0.16569308E-02
 -0.13124465E-03 0.16383404E-01-0.39122191E-05 0.11850200E-04 0.11585043E-03
     ROW  8
 -0.63116054E-05-0.32605312E-05-0.11878464E-03 0.51143548E-03 0.16449337E-03
  0.16157398E-02-0.39122191E-05 0.11970840E-01-0.97487889E-03-0.37284721E-03
     ROW  9
  0.19740627E-06-0.44706697E-06 0.23088593E-05-0.53053727E-04-0.41767974E-04
  0.73346408E-04 0.11850200E-04-0.97487889E-03 0.86083728E-02 0.24201596E-04
     ROW 10
 -0.23373130E-06-0.35276004E-05-0.17211387E-05-0.11818823E-04-0.38533487E-03
  0.13068364E-03 0.11585043E-03-0.37284721E-03 0.24201596E-04 0.89642838E-02
 eigenphases
  0.8303294E-02  0.8918447E-02  0.1181248E-01  0.1598227E-01  0.1745461E-01
  0.2566889E-01  0.3633969E-01  0.7196660E-01  0.1302876E+00  0.6426794E+00
 eigenphase sum 0.969413E+00  scattering length=  -1.20203
 eps+pi 0.411101E+01  eps+2*pi 0.725260E+01

Iter =   1 c.s. =      1.04515564 (a.u)  rmsk=     0.07653575
 End of this energy Thu Jan 25 20:47:14 2001
 delt cpu =    42.9  tot cpu =   209.1  tot wall =   224.0

**********************************************************************
Copying results to fege.kmat
**********************************************************************

Thu Jan 25 20:47:14 CST 2001
235.632u 13.012s 4:24.88 93.8% 0+0k 3+80io 0pf+0w

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


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

ScatContSym T1

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


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

 Begining timer Thu Jan 25 20:47:15 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 20:47:55 2001
 delt cpu =    38.9  tot cpu =    38.9  tot wall =    40.0
Thu Jan 25 20:47:55 CST 2001
37.289u 1.866s 0:40.76 96.0% 0+0k 1+5io 0pf+0w
Thu Jan 25 20:47:55 CST 2001
37.292u 1.877s 0:40.78 96.0% 0+0k 1+5io 0pf+0w

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

 Begining timer Thu Jan 25 20:47:55 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =T1
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    50
Number of asymptotic solutions on the right (NAsymR) =    12
Number of asymptotic solutions on the left (NAsymL) =    12
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 20:48:06 2001
 delt cpu =    10.2  tot cpu =    10.2  tot wall =    11.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.72103011E+00
 i =  2  lval =   3  stpote =  0.72812001E-11
 i =  3  lval =   3  stpote =  0.75937402E-15
 i =  4  lval =   4  stpote = -0.69442744E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00119085 (a.u)  rmsk=     0.00012327
     REAL PART -  Final k matrix
     ROW  1
  0.12844665E-02 0.86121305E-04 0.94861185E-06 0.10775714E-04-0.63693785E-07
 -0.79806322E-07 0.95696437E-12 0.74236306E-12-0.86315188E-11 0.13868424E-11
 -0.48814802E-13-0.47411620E-13
     ROW  2
  0.86121305E-04 0.58015004E-03-0.21934480E-04 0.59436421E-06-0.56911700E-05
  0.47591611E-06-0.49725540E-07-0.16334215E-07-0.27010700E-12-0.69800359E-13
 -0.31082065E-11 0.43647005E-12
     ROW  3
  0.94861185E-06-0.21934480E-04 0.31176433E-03 0.10102975E-04 0.17586877E-06
  0.44061188E-07 0.12143994E-11 0.35265864E-05-0.10676390E-07-0.25625809E-07
  0.75339662E-13 0.23456523E-13
     ROW  4
  0.10775714E-04 0.59436421E-06 0.10102975E-04 0.18699734E-03-0.13082610E-04
 -0.10940227E-04 0.66882221E-07 0.90999036E-07-0.27267633E-05 0.43663107E-06
 -0.10073667E-07-0.98713768E-08
     ROW  5
 -0.63693785E-07-0.56911700E-05 0.17586877E-06-0.13082610E-04 0.12004426E-03
 -0.70615470E-07 0.92703489E-05 0.49979078E-05 0.91423212E-07 0.62543911E-08
  0.19272858E-05-0.13493672E-06
     ROW  6
 -0.79806322E-07 0.47591611E-06 0.44061188E-07-0.10940227E-04-0.70615470E-07
  0.11973437E-03-0.54886104E-12 0.99943567E-06 0.60084762E-07-0.57773581E-08
  0.18797310E-12 0.16136115E-05
     ROW  7
  0.95695832E-12-0.49725541E-07 0.12143998E-11 0.66882221E-07 0.92703489E-05
 -0.54886102E-12 0.81519721E-04-0.17900806E-07-0.17590386E-05 0.10009430E-12
  0.50889246E-07 0.11830265E-08
     ROW  8
  0.74236441E-12-0.16334215E-07 0.35265864E-05 0.90999036E-07 0.49979078E-05
  0.99943567E-06-0.17900806E-07 0.81743328E-04-0.37521584E-05-0.54074357E-05
  0.36174973E-07 0.10126139E-07
     ROW  9
 -0.86316048E-11-0.27010794E-12-0.10676390E-07-0.27267633E-05 0.91423212E-07
  0.60084762E-07-0.17590386E-05-0.37521584E-05 0.57689821E-04-0.36713061E-07
  0.41646044E-05 0.33134163E-05
     ROW 10
  0.13868561E-11-0.69799536E-13-0.25625809E-07 0.43663107E-06 0.62543911E-08
 -0.57773581E-08 0.10009428E-12-0.54074357E-05-0.36713061E-07 0.57520110E-04
 -0.15355064E-12-0.38625591E-06
     ROW 11
 -0.48816103E-13-0.31082267E-11 0.75339738E-13-0.10073667E-07 0.19272858E-05
  0.18797310E-12 0.50889246E-07 0.36174973E-07 0.41646044E-05-0.15355063E-12
  0.42113543E-04-0.15808831E-07
     ROW 12
 -0.47412889E-13 0.43647286E-12 0.23456474E-13-0.98713768E-08-0.13493672E-06
  0.16136115E-05 0.11830265E-08 0.10126139E-07 0.33134163E-05-0.38625591E-06
 -0.15808831E-07 0.42085477E-04
 eigenphases
  0.4037068E-04  0.4206311E-04  0.5605893E-04  0.5890283E-04  0.7925494E-04
  0.8296699E-04  0.1170155E-03  0.1214852E-03  0.1902707E-03  0.3107952E-03
  0.5716926E-03  0.1294951E-02
 eigenphase sum 0.296583E-02  scattering length=  -0.03459
 eps+pi 0.314456E+01  eps+2*pi 0.628615E+01

Iter =   1 c.s. =      0.00119085 (a.u)  rmsk=     0.00012327
 End of this energy Thu Jan 25 20:49:33 2001
 delt cpu =    81.4  tot cpu =    91.6  tot wall =    98.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0130  in      4 regions
Iter =   1 c.s. =      0.00603679 (a.u)  rmsk=     0.00062062
     REAL PART -  Final k matrix
     ROW  1
  0.64733545E-02 0.43284398E-03 0.10514748E-04 0.53326730E-04-0.72530703E-06
 -0.89388800E-06-0.95310146E-10 0.10299191E-09-0.56138028E-09 0.89038849E-10
 -0.77998348E-11-0.74534562E-11
     ROW  2
  0.43284398E-03 0.29043445E-02-0.10995774E-03 0.66423308E-05-0.27753742E-04
  0.23199837E-05-0.56046370E-06-0.18612581E-06-0.65111076E-10 0.29122879E-10
 -0.19533032E-09 0.27057308E-10
     ROW  3
  0.10514748E-04-0.10995774E-03 0.15638005E-02 0.50591553E-04 0.19579867E-05
  0.48679977E-06 0.21657461E-09 0.17038976E-04-0.12254931E-06-0.29213125E-06
  0.11806280E-10-0.17649833E-11
     ROW  4
  0.53326730E-04 0.66423308E-05 0.50591553E-04 0.94436585E-03-0.65679691E-04
 -0.54923831E-04 0.74013655E-06 0.10110253E-05-0.12789466E-04 0.20478767E-05
 -0.11445859E-06-0.11189627E-06
     ROW  5
 -0.72530703E-06-0.27753742E-04 0.19579867E-05-0.65679691E-04 0.60860902E-03
 -0.78872931E-06 0.46568592E-04 0.25106488E-04 0.10124795E-05 0.68198050E-07
  0.87104400E-05-0.60981786E-06
     ROW  6
 -0.89388800E-06 0.23199837E-05 0.48679977E-06-0.54923831E-04-0.78872931E-06
  0.60512247E-03-0.88255261E-10 0.50204820E-05 0.66625098E-06-0.64312261E-07
  0.22321486E-10 0.72927176E-05
     ROW  7
 -0.95310190E-10-0.56046370E-06 0.21657458E-09 0.74013655E-06 0.46568592E-04
 -0.88255257E-10 0.41314665E-03-0.19966411E-06-0.88574698E-05 0.15440950E-10
  0.56299219E-06 0.12847722E-07
     ROW  8
  0.10299192E-09-0.18612581E-06 0.17038976E-04 0.10110253E-05 0.25106488E-04
  0.50204820E-05-0.19966411E-06 0.41566096E-03-0.18893756E-04-0.27228783E-04
  0.39976545E-06 0.11164940E-06
     ROW  9
 -0.56138081E-09-0.65111082E-10-0.12254931E-06-0.12789466E-04 0.10124795E-05
  0.66625098E-06-0.88574698E-05-0.18893756E-04 0.29666484E-03-0.41434992E-06
  0.21153851E-04 0.16830294E-04
     ROW 10
  0.89038933E-10 0.29122883E-10-0.29213125E-06 0.20478767E-05 0.68198050E-07
 -0.64312261E-07 0.15440949E-10-0.27228783E-04-0.41434992E-06 0.29474614E-03
 -0.22776876E-10-0.19619711E-05
     ROW 11
 -0.77998482E-11-0.19533054E-09 0.11806281E-10-0.11445859E-06 0.87104400E-05
  0.22321485E-10 0.56299219E-06 0.39976545E-06 0.21153851E-04-0.22776875E-10
  0.21833733E-03-0.17902693E-06
     ROW 12
 -0.74534699E-11 0.27057339E-10-0.17649840E-11-0.11189627E-06-0.60981786E-06
  0.72927176E-05 0.12847722E-07 0.11164940E-06 0.16830294E-04-0.19619711E-05
 -0.17902693E-06 0.21801817E-03
 eigenphases
  0.2092893E-03  0.2181143E-03  0.2873199E-03  0.3029069E-03  0.4019524E-03
  0.4218631E-03  0.5915941E-03  0.6156400E-03  0.9606817E-03  0.1558846E-02
  0.2862332E-02  0.6525528E-02
 eigenphase sum 0.149561E-01  scattering length=  -0.07802
 eps+pi 0.315655E+01  eps+2*pi 0.629814E+01

Iter =   1 c.s. =      0.00603679 (a.u)  rmsk=     0.00062062
 End of this energy Thu Jan 25 20:51:05 2001
 delt cpu =    86.5  tot cpu =   178.1  tot wall =   190.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1560  in      5 regions
Iter =   1 c.s. =      0.02538558 (a.u)  rmsk=     0.00254603
     REAL PART -  Final k matrix
     ROW  1
  0.26741644E-01 0.18043350E-02 0.82623494E-04 0.21298146E-03-0.60843238E-05
 -0.69859326E-05-0.11489670E-07 0.60099664E-08-0.18112450E-07 0.27064000E-08
 -0.53265267E-09-0.46768424E-09
     ROW  2
  0.18043350E-02 0.11639817E-01-0.44285321E-03 0.53649831E-04-0.11038951E-03
  0.91615733E-05-0.44165350E-05-0.15345265E-05-0.48027561E-08 0.27164693E-08
 -0.63796760E-08 0.82447139E-09
     ROW  3
  0.82623495E-04-0.44285321E-03 0.62542663E-02 0.20294291E-03 0.15625279E-04
  0.37641753E-05 0.15353528E-07 0.67614655E-04-0.99713039E-06-0.23110221E-05
  0.79963602E-09-0.22743775E-09
     ROW  4
  0.21298146E-03 0.53649831E-04 0.20294291E-03 0.38042715E-02-0.26316031E-03
 -0.22004349E-03 0.57925118E-05 0.80397962E-05-0.50693359E-04 0.81121857E-05
 -0.93662463E-06-0.90708373E-06
     ROW  5
 -0.60843243E-05-0.11038951E-03 0.15625279E-04-0.26316031E-03 0.24464446E-02
 -0.61865667E-05 0.18655548E-03 0.10058033E-03 0.80936065E-05 0.51188803E-06
  0.34293107E-04-0.23987194E-05
     ROW  6
 -0.69859331E-05 0.91615734E-05 0.37641753E-05-0.22004349E-03-0.61865667E-05
  0.24182918E-02-0.60916815E-08 0.20107146E-04 0.53516469E-05-0.52438048E-06
  0.14237683E-08 0.28707243E-04
     ROW  7
 -0.11489683E-07-0.44165351E-05 0.15353528E-07 0.57925118E-05 0.18655548E-03
 -0.60916815E-08 0.16521615E-02-0.15487282E-05-0.35469503E-04 0.10402083E-08
  0.45076000E-05 0.95422000E-07
     ROW  8
  0.60099690E-08-0.15345266E-05 0.67614655E-04 0.80397962E-05 0.10058033E-03
  0.20107146E-04-0.15487282E-05 0.16723057E-02-0.75667956E-04-0.10904799E-03
  0.31871375E-05 0.88226952E-06
     ROW  9
 -0.18112490E-07-0.48027583E-08-0.99713040E-06-0.50693359E-04 0.80936065E-05
  0.53516469E-05-0.35469503E-04-0.75667956E-04 0.11959706E-02-0.33025837E-05
  0.84782895E-04 0.67454485E-04
     ROW 10
  0.27064059E-08 0.27164711E-08-0.23110221E-05 0.81121857E-05 0.51188803E-06
 -0.52438048E-06 0.10402083E-08-0.10904799E-03-0.33025837E-05 0.11805730E-02
 -0.15762367E-08-0.78639542E-05
     ROW 11
 -0.53265548E-09-0.63796853E-08 0.79963618E-09-0.93662463E-06 0.34293107E-04
  0.14237683E-08 0.45076000E-05 0.31871375E-05 0.84782895E-04-0.15762367E-08
  0.88134031E-03-0.14194967E-05
     ROW 12
 -0.46768680E-09 0.82447257E-09-0.22743785E-09-0.90708374E-06-0.23987194E-05
  0.28707243E-04 0.95422000E-07 0.88226952E-06 0.67454485E-04-0.78639542E-05
 -0.14194967E-05 0.87876825E-03
 eigenphases
  0.8439720E-03  0.8803974E-03  0.1151091E-02  0.1220869E-02  0.1608167E-02
  0.1696489E-02  0.2365767E-02  0.2473663E-02  0.3867926E-02  0.6233668E-02
  0.1146688E-01  0.2694982E-01
 eigenphase sum 0.607587E-01  scattering length=  -0.15867
 eps+pi 0.320235E+01  eps+2*pi 0.634394E+01

Iter =   1 c.s. =      0.02538558 (a.u)  rmsk=     0.00254603
 End of this energy Thu Jan 25 20:52:41 2001
 delt cpu =    90.5  tot cpu =   268.6  tot wall =   286.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      0.17130597 (a.u)  rmsk=     0.01494973
     REAL PART -  Final k matrix
     ROW  1
  0.16080800E+00 0.15702310E-01 0.10564261E-02 0.17858837E-02-0.13109344E-03
 -0.10641515E-03-0.25154929E-05 0.38455253E-06-0.14673109E-05 0.17193858E-06
 -0.12683481E-06-0.71474988E-07
     ROW  2
  0.15702310E-01 0.62116610E-01-0.27059991E-02 0.74201684E-03-0.67474085E-03
  0.45345730E-04-0.53080700E-04-0.22825067E-04-0.78357739E-06 0.42929180E-06
 -0.39023917E-06 0.17743973E-07
     ROW  3
  0.10564261E-02-0.27059991E-02 0.31786650E-01 0.10987024E-02 0.18152843E-03
  0.35690400E-04 0.19793344E-05 0.35665615E-03-0.12461417E-04-0.24926308E-04
  0.10020481E-06-0.46100548E-07
     ROW  4
  0.17858837E-02 0.74201684E-03 0.10987024E-02 0.19447700E-01-0.13573709E-02
 -0.11314355E-02 0.58065388E-04 0.88852412E-04-0.25688121E-03 0.40487399E-04
 -0.11531481E-04-0.10653561E-04
     ROW  5
 -0.13109344E-03-0.67474085E-03 0.18152843E-03-0.13573708E-02 0.12353667E-01
 -0.61762065E-04 0.94059630E-03 0.50754090E-03 0.91268912E-04 0.37173818E-05
  0.17123763E-03-0.11696743E-04
     ROW  6
 -0.10641515E-03 0.45345730E-04 0.35690400E-04-0.11314355E-02-0.61762065E-04
  0.12020865E-01-0.71962376E-06 0.10069838E-03 0.61854508E-04-0.65369963E-05
  0.19064355E-06 0.14274797E-03
     ROW  7
 -0.25154930E-05-0.53080700E-04 0.19793343E-05 0.58065388E-04 0.94059630E-03
 -0.71962376E-06 0.81990001E-02-0.14264901E-04-0.17743088E-03 0.11482103E-06
  0.51264483E-04 0.63180443E-06
     ROW  8
  0.38455254E-06-0.22825067E-04 0.35665615E-03 0.88852412E-04 0.50754090E-03
  0.10069838E-03-0.14264901E-04 0.84254130E-02-0.37966127E-03-0.54699374E-03
  0.35445364E-04 0.93302947E-05
     ROW  9
 -0.14673111E-05-0.78357740E-06-0.12461417E-04-0.25688121E-03 0.91268912E-04
  0.61854508E-04-0.17743088E-03-0.37966127E-03 0.60372211E-02-0.35951998E-04
  0.42490535E-03 0.33806982E-03
     ROW 10
  0.17193860E-06 0.42929181E-06-0.24926308E-04 0.40487399E-04 0.37173818E-05
 -0.65369963E-05 0.11482102E-06-0.54699374E-03-0.35951998E-04 0.58631507E-02
 -0.20546504E-06-0.39479459E-04
     ROW 11
 -0.12683482E-06-0.39023925E-06 0.10020481E-06-0.11531481E-04 0.17123763E-03
  0.19064355E-06 0.51264483E-04 0.35445364E-04 0.42490535E-03-0.20546504E-06
  0.44401772E-02-0.14927628E-04
     ROW 12
 -0.71475003E-07 0.17743983E-07-0.46100549E-07-0.10653561E-04-0.11696743E-04
  0.14274797E-03 0.63180444E-06 0.93302947E-05 0.33806982E-03-0.39479459E-04
 -0.14927628E-04 0.44105605E-02
 eigenphases
  0.4239565E-02  0.4433623E-02  0.5718251E-02  0.6158272E-02  0.7987864E-02
  0.8537626E-02  0.1176788E-01  0.1247169E-01  0.1973008E-01  0.3159840E-01
  0.5990490E-01  0.1618462E+00
 eigenphase sum 0.334394E+00  scattering length=  -0.40527
 eps+pi 0.347599E+01  eps+2*pi 0.661758E+01

Iter =   1 c.s. =      0.17130597 (a.u)  rmsk=     0.01494973
 End of this energy Thu Jan 25 20:54:22 2001
 delt cpu =    94.4  tot cpu =   363.0  tot wall =   387.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      0.32366687 (a.u)  rmsk=     0.02998410
     REAL PART -  Final k matrix
     ROW  1
  0.31608379E+00 0.45142500E-01 0.29633843E-02 0.62286364E-02-0.74309701E-03
 -0.45384396E-03-0.28266226E-04 0.99469111E-06-0.17650633E-04 0.20683372E-05
 -0.20807092E-05-0.10756915E-05
     ROW  2
  0.45142500E-01 0.13005794E+00-0.71914057E-02 0.29994554E-02-0.21795949E-02
  0.73057737E-04-0.21481922E-03-0.10856799E-03-0.94880968E-05 0.45085091E-05
 -0.38702487E-05-0.18843345E-06
     ROW  3
  0.29633843E-02-0.71914057E-02 0.66212632E-01 0.27487502E-02 0.60217360E-03
  0.84591878E-04 0.16852536E-04 0.97899582E-03-0.49494952E-04-0.87026498E-04
  0.90294868E-06-0.56838186E-06
     ROW  4
  0.62286364E-02 0.29994554E-02 0.27487502E-02 0.40767134E-01-0.31642825E-02
 -0.26062392E-02 0.15087508E-03 0.26846409E-03-0.63140585E-03 0.95965378E-04
 -0.41728879E-04-0.36946573E-04
     ROW  5
 -0.74309701E-03-0.21795949E-02 0.60217360E-03-0.31642825E-02 0.25218333E-01
 -0.15452727E-03 0.20178787E-02 0.10921108E-02 0.27261454E-03 0.35858739E-05
  0.37840938E-03-0.23999195E-04
     ROW  6
 -0.45384396E-03 0.73057737E-04 0.84591878E-04-0.26062392E-02-0.15452727E-03
  0.24150350E-01-0.50509889E-05 0.21150280E-03 0.18958065E-03-0.21621412E-04
  0.17444413E-05 0.31138278E-03
     ROW  7
 -0.28266226E-04-0.21481922E-03 0.16852536E-04 0.15087508E-03 0.20178787E-02
 -0.50509889E-05 0.16353049E-01-0.30255426E-04-0.36292395E-03 0.69266133E-06
  0.15064956E-03 0.27468754E-06
     ROW  8
  0.99469112E-06-0.10856799E-03 0.97899582E-03 0.26846409E-03 0.10921108E-02
  0.21150280E-03-0.30255426E-04 0.17015717E-01-0.78426200E-03-0.11287917E-02
  0.10150968E-03 0.24961449E-04
     ROW  9
 -0.17650633E-04-0.94880969E-05-0.49494952E-04-0.63140584E-03 0.27261454E-03
  0.18958065E-03-0.36292395E-03-0.78426200E-03 0.12178490E-01-0.99377888E-04
  0.86182929E-03 0.68576549E-03
     ROW 10
  0.20683373E-05 0.45085091E-05-0.87026498E-04 0.95965377E-04 0.35858740E-05
 -0.21621412E-04 0.69266132E-06-0.11287917E-02-0.99377888E-04 0.11673364E-01
 -0.16785740E-05-0.80468128E-04
     ROW 11
 -0.20807093E-05-0.38702489E-05 0.90294869E-06-0.41728878E-04 0.37840938E-03
  0.17444413E-05 0.15064956E-03 0.10150968E-03 0.86182929E-03-0.16785740E-05
  0.89320562E-02-0.39006412E-04
     ROW 12
 -0.10756916E-05-0.18843343E-06-0.56838186E-06-0.36946573E-04-0.23999195E-04
  0.31138278E-03 0.27468756E-06 0.24961448E-04 0.68576549E-03-0.80468128E-04
 -0.39006412E-04 0.88447686E-02
 eigenphases
  0.8502027E-02  0.8910996E-02  0.1137388E-01  0.1241017E-01  0.1589781E-01
  0.1722318E-01  0.2356151E-01  0.2538854E-01  0.4123961E-01  0.6539348E-01
  0.1202405E+00  0.3157072E+00
 eigenphase sum 0.665849E+00  scattering length=  -0.64789
 eps+pi 0.380744E+01  eps+2*pi 0.694903E+01

Iter =   1 c.s. =      0.32366687 (a.u)  rmsk=     0.02998410
 End of this energy Thu Jan 25 20:56:06 2001
 delt cpu =    98.5  tot cpu =   461.5  tot wall =   491.0

**********************************************************************
Copying results to fege.kmat
**********************************************************************

Thu Jan 25 20:56:07 CST 2001
481.734u 19.235s 8:52.30 94.1% 0+0k 61+202io 43pf+0w

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


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

ScatContSym T2

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


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

 Begining timer Thu Jan 25 20:56:08 2001
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of fege potential (iufege) =   59
 Off set energy for computing fege eta (ecor) =  0.47739800E+00  AU
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 20:56:49 2001
 delt cpu =    38.9  tot cpu =    38.9  tot wall =    41.0
Thu Jan 25 20:56:49 CST 2001
37.300u 1.887s 0:41.02 95.5% 0+0k 211+5io 7pf+0w
Thu Jan 25 20:56:49 CST 2001
37.303u 1.898s 0:41.04 95.4% 0+0k 211+5io 7pf+0w

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

 Begining timer Thu Jan 25 20:56:49 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =T2
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    60
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
 Number of orthogonality constraints (NOrthUse) =    1

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 20:57:16 2001
 delt cpu =    11.5  tot cpu =    11.5  tot wall =    27.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.72103011E+00
 i =  2  lval =   3  stpote =  0.72812001E-11
 i =  3  lval =   3  stpote =  0.75937402E-15
 i =  4  lval =   4  stpote = -0.69442744E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.18326125 (a.u)  rmsk=     0.00101962
     REAL PART -  Final k matrix
     ROW  1
  0.17813316E-01 0.93545887E-03-0.25393397E-04 0.60194439E-04-0.38743392E-06
 -0.76267905E-06 0.48142210E-10 0.30224437E-12-0.12174318E-09 0.55711363E-10
 -0.79099317E-12-0.12057830E-11 0.15807730E-14 0.20730937E-14 0.34212704E-14
  0.96314909E-18-0.31746927E-15 0.19034292E-15
     ROW  2
  0.93545886E-03 0.39135401E-02-0.26827313E-03 0.27638115E-05-0.21658307E-04
  0.61019085E-05-0.21847976E-06-0.12786116E-06-0.39506529E-11-0.60067133E-11
 -0.28044213E-10 0.10318727E-10 0.21471864E-12 0.12043151E-12-0.77333891E-13
  0.49079800E-15 0.18740117E-15 0.26405877E-15
     ROW  3
 -0.25393397E-04-0.26827313E-03 0.12770402E-02-0.25213262E-04 0.12743804E-05
 -0.10761112E-05-0.55055506E-11 0.10159437E-04-0.32198886E-07-0.10388234E-06
  0.52375064E-12-0.77370738E-12 0.46869225E-14-0.68774420E-11 0.40786640E-11
 -0.30455849E-18-0.24640556E-13-0.63196238E-13
     ROW  4
  0.60194439E-04 0.27638115E-05-0.25213262E-04 0.58382985E-03-0.28719018E-04
 -0.48544002E-04 0.30377013E-06-0.20502036E-06-0.59060060E-05 0.27201081E-05
 -0.24043303E-07-0.38256083E-07-0.20706330E-12-0.63723935E-13-0.29875676E-12
  0.96714417E-15-0.32581987E-11 0.19164249E-11
     ROW  5
 -0.38743392E-06-0.21658307E-04 0.12743804E-05-0.28719018E-04 0.31288930E-03
 -0.56960711E-06 0.23693588E-04 0.15974221E-04 0.23895862E-06 0.54861256E-07
  0.39646892E-05-0.48532992E-06-0.20751173E-07-0.13315798E-07-0.55869679E-09
  0.61617060E-13 0.10779134E-12 0.33729286E-13
     ROW  6
 -0.76267906E-06 0.61019085E-05-0.10761112E-05-0.48544002E-04-0.56960711E-06
  0.31154040E-03-0.87219751E-11-0.12600627E-04 0.23578648E-06-0.21700252E-06
  0.64558415E-12 0.34455061E-05 0.56107079E-15-0.67404595E-08-0.28046670E-07
  0.16097017E-18 0.70853153E-13-0.10611654E-12
     ROW  7
  0.48142162E-10-0.21847977E-06-0.55055410E-11 0.30377013E-06 0.23693588E-04
 -0.87219765E-11 0.18623621E-03-0.86641554E-07-0.52109803E-05 0.13488714E-11
  0.14898786E-06 0.60492799E-08-0.22598743E-05 0.10358065E-06-0.73963624E-13
 -0.17078448E-07-0.34382295E-08-0.47489531E-10
     ROW  8
  0.30217259E-12-0.12786116E-06 0.10159437E-04-0.20502036E-06 0.15974221E-04
 -0.12600627E-04-0.86641554E-07 0.18685306E-03-0.35132428E-05-0.16180812E-04
  0.10044761E-06-0.11062859E-06-0.51032955E-12-0.23045355E-05 0.13681408E-05
  0.31528128E-15-0.54610502E-08-0.13925545E-07
     ROW  9
 -0.12174415E-09-0.39506561E-11-0.32198886E-07-0.59060060E-05 0.23895862E-06
  0.23578648E-06-0.52109803E-05-0.35132428E-05 0.12010922E-03-0.17970882E-06
  0.69705673E-05 0.75983461E-05 0.51716817E-07 0.33186107E-07 0.25774121E-07
  0.21441057E-12 0.19460888E-05-0.38165945E-06
     ROW 10
  0.55711809E-10-0.60066809E-11-0.10388234E-06 0.27201081E-05 0.54861256E-07
 -0.21700252E-06 0.13488711E-11-0.16180812E-04-0.17970882E-06 0.11976403E-03
 -0.96137052E-12-0.61756598E-05-0.21305054E-14 0.72105307E-07-0.71309412E-07
 -0.15910744E-16 0.13179187E-13 0.16573490E-05
     ROW 11
 -0.79100851E-12-0.28044538E-10 0.52375661E-12-0.24043303E-07 0.39646892E-05
  0.64558468E-12 0.14898786E-06 0.10044761E-06 0.69705673E-05-0.96137055E-12
  0.81787486E-04-0.51474811E-07-0.64870156E-05-0.41626462E-05 0.39323132E-12
  0.21323957E-07 0.50279380E-07 0.54599550E-08
     ROW 12
 -0.12058068E-11 0.10318846E-10-0.77371036E-12-0.38256083E-07-0.48532992E-06
  0.34455061E-05 0.60492799E-08-0.11062859E-06 0.75983461E-05-0.61756598E-05
 -0.51474811E-07 0.81711008E-04 0.30376039E-12 0.29136591E-12-0.72099141E-05
 -0.29352319E-15 0.37580094E-07-0.51570565E-07
     ROW 13
  0.15808438E-14 0.21472541E-12 0.46868630E-14-0.20706314E-12-0.20751173E-07
  0.56107596E-15-0.22598743E-05-0.51032959E-12 0.51716817E-07-0.21305049E-14
 -0.64870156E-05 0.30376037E-12 0.57625145E-04-0.18309446E-07 0.17995005E-15
  0.43921451E-05 0.19561019E-05-0.77656853E-13
     ROW 14
  0.20731858E-14 0.12043528E-12-0.68775105E-11-0.63722765E-13-0.13315798E-07
 -0.67404595E-08 0.10358065E-06-0.23045355E-05 0.33186107E-07 0.72105307E-07
 -0.41626462E-05 0.29136583E-12-0.18309446E-07 0.57641930E-04-0.71328726E-07
 -0.82006075E-13 0.20245306E-05 0.39227864E-05
     ROW 15
  0.34214442E-14-0.77336314E-13 0.40787047E-11-0.29875542E-12-0.55869679E-09
 -0.28046670E-07-0.73963610E-13 0.13681408E-05 0.25774121E-07-0.71309412E-07
  0.39323126E-12-0.72099141E-05 0.17994979E-15-0.71328726E-07 0.57547183E-04
 -0.51056156E-16-0.13635640E-12-0.33707068E-05
     ROW 16
  0.96328232E-18 0.49084279E-15-0.30453651E-18 0.96713532E-15 0.61616776E-13
  0.16087887E-18-0.17078448E-07 0.31528163E-15 0.21441055E-12-0.15910764E-16
  0.21323957E-07-0.29352301E-15 0.43921451E-05-0.82006069E-13-0.51056176E-16
  0.42004329E-04-0.51326537E-08-0.79512178E-15
     ROW 17
 -0.31748044E-15 0.18741858E-15-0.24641217E-13-0.32582199E-11 0.10779142E-12
  0.70853401E-13-0.34382295E-08-0.54610502E-08 0.19460888E-05 0.13179229E-13
  0.50279380E-07 0.37580094E-07 0.19561019E-05 0.20245306E-05-0.13635640E-12
 -0.51326537E-08 0.42121289E-04-0.26350640E-07
     ROW 18
  0.19034939E-15 0.26408127E-15-0.63197928E-13 0.19164374E-11 0.33729129E-13
 -0.10611661E-12-0.47489531E-10-0.13925545E-07-0.38165945E-06 0.16573490E-05
  0.54599550E-08-0.51570565E-07-0.77656844E-13 0.39227864E-05-0.33707068E-05
 -0.79512173E-15-0.26350640E-07 0.42084013E-04
 eigenphases
  0.4015060E-04  0.4067094E-04  0.4198336E-04  0.5569503E-04  0.5704313E-04
  0.5879208E-04  0.8067952E-04  0.8358694E-04  0.1161757E-03  0.1228616E-03
  0.1813540E-03  0.1886913E-03  0.3012818E-03  0.3193551E-03  0.5940312E-03
  0.1250769E-02  0.3878186E-02  0.1787441E-01
 eigenphase sum 0.252857E-01  scattering length=  -0.29500
 eps+pi 0.316688E+01  eps+2*pi 0.630847E+01

Iter =   1 c.s. =      0.18326125 (a.u)  rmsk=     0.00101962
 End of this energy Thu Jan 25 20:59:20 2001
 delt cpu =   112.4  tot cpu =   123.9  tot wall =   151.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0130  in      4 regions
Iter =   1 c.s. =      0.19251407 (a.u)  rmsk=     0.00233766
     REAL PART -  Final k matrix
     ROW  1
  0.35631295E-01 0.22607368E-02-0.19141668E-03 0.29865477E-03-0.44556182E-05
 -0.84212737E-05-0.20832209E-09-0.57805560E-08-0.72071449E-08 0.33599992E-08
 -0.11147776E-09-0.16339912E-09 0.54940618E-12 0.75209011E-12 0.11669613E-11
  0.46105123E-15-0.97928901E-13 0.60397774E-13
     ROW  2
  0.22607367E-02 0.20701112E-01-0.14018623E-02 0.32732632E-04-0.10738433E-03
  0.30240670E-04-0.24335249E-05-0.14774780E-05-0.51484974E-09 0.72268075E-09
 -0.17167597E-08 0.62617126E-09 0.32386410E-10 0.18800945E-10-0.12037518E-10
  0.21300487E-12 0.81007962E-13 0.12228730E-12
     ROW  3
 -0.19141668E-03-0.14018623E-02 0.63913375E-02-0.12678249E-03 0.14360071E-04
 -0.11993665E-04 0.32586943E-08 0.50275516E-04-0.35762784E-06-0.11662995E-05
  0.22397454E-09-0.15497047E-09-0.97306829E-12-0.44736905E-09 0.26637385E-09
 -0.57709323E-15-0.38477812E-11-0.99745897E-11
     ROW  4
  0.29865477E-03 0.32732632E-04-0.12678249E-03 0.29456807E-02-0.14398462E-03
 -0.24336974E-03 0.33638592E-05-0.22870988E-05-0.28802079E-04 0.13265631E-04
 -0.27397786E-06-0.43520730E-06-0.11459696E-10 0.44534170E-10 0.30477927E-10
 -0.21423358E-12-0.20442226E-09 0.12039799E-09
     ROW  5
 -0.44556184E-05-0.10738433E-03 0.14360071E-04-0.14398462E-03 0.15764639E-02
 -0.63577104E-05 0.11864885E-03 0.79995059E-04 0.26603938E-05 0.60029474E-06
  0.19156152E-04-0.23449058E-05-0.23819632E-06-0.15284746E-06-0.57451875E-08
 -0.15886132E-10 0.15056963E-10-0.89573619E-11
     ROW  6
 -0.84212740E-05 0.30240670E-04-0.11993665E-04-0.24336974E-03-0.63577104E-05
  0.15613470E-02-0.16261208E-08-0.63099362E-04 0.26357562E-05-0.24139636E-05
  0.32590165E-10 0.16647481E-04 0.16625842E-11-0.76042587E-07-0.32035847E-06
  0.36126216E-15 0.24293231E-10-0.14081044E-10
     ROW  7
 -0.20832525E-09-0.24335250E-05 0.32586947E-08 0.33638592E-05 0.11864885E-03
 -0.16261208E-08 0.93583228E-03-0.95982130E-06-0.26160615E-04 0.25255895E-09
  0.16592884E-05 0.65650609E-07-0.10599522E-04 0.48575527E-06-0.16174782E-10
 -0.19276672E-06-0.39111048E-07-0.47629628E-09
     ROW  8
 -0.57805615E-08-0.14774781E-05 0.50275516E-04-0.22870988E-05 0.79995059E-04
 -0.63099362E-04-0.95982130E-06 0.94275616E-03-0.17637510E-04-0.81233233E-04
  0.11186977E-05-0.12299968E-05-0.71619251E-10-0.10809047E-04 0.64171130E-05
  0.27601104E-12-0.61844719E-07-0.15794327E-06
     ROW  9
 -0.72071531E-08-0.51484987E-09-0.35762784E-06-0.28802079E-04 0.26603938E-05
  0.26357562E-05-0.26160615E-04-0.17637510E-04 0.60933456E-03-0.20186746E-05
  0.35016023E-04 0.38169733E-04 0.57164590E-06 0.36681746E-06 0.28349521E-06
  0.31331105E-10 0.87954034E-05-0.17249370E-05
     ROW 10
  0.33600031E-08 0.72268144E-09-0.11662995E-05 0.13265631E-04 0.60029474E-06
 -0.24139636E-05 0.25255894E-09-0.81233233E-04-0.20186746E-05 0.60546131E-03
 -0.15263001E-09-0.31022770E-04-0.98693950E-12 0.79973643E-06-0.78898064E-06
 -0.23166128E-15-0.11616770E-10 0.74904417E-05
     ROW 11
 -0.11147803E-09-0.17167614E-08 0.22397459E-09-0.27397786E-06 0.19156152E-04
  0.32590170E-10 0.16592884E-05 0.11186977E-05 0.35016023E-04-0.15263001E-09
  0.41615883E-03-0.57727542E-06-0.32664998E-04-0.20960768E-04 0.61119534E-10
  0.23483027E-06 0.55565734E-06 0.59744597E-07
     ROW 12
 -0.16339950E-09 0.62617187E-09-0.15497049E-09-0.43520730E-06-0.23449058E-05
  0.16647481E-04 0.65650609E-07-0.12299968E-05 0.38169733E-04-0.31022770E-04
 -0.57727542E-06 0.41529994E-03 0.46770391E-10 0.45838638E-10-0.36305024E-04
 -0.11918534E-12 0.41598207E-06-0.56981435E-06
     ROW 13
  0.54940888E-12 0.32386468E-10-0.97306946E-12-0.11459695E-10-0.23819632E-06
  0.16625839E-11-0.10599522E-04-0.71619245E-10 0.57164590E-06-0.98693937E-12
 -0.32664998E-04 0.46770390E-10 0.29593446E-03-0.20595763E-06 0.23321800E-12
  0.22309583E-04 0.99358757E-05-0.11442712E-10
     ROW 14
  0.75209349E-12 0.18800976E-10-0.44736947E-09 0.44534176E-10-0.15284746E-06
 -0.76042588E-07 0.48575527E-06-0.10809047E-04 0.36681746E-06 0.79973643E-06
 -0.20960768E-04 0.45838633E-10-0.20595763E-06 0.29612326E-03-0.80662995E-06
 -0.12124848E-10 0.10283459E-04 0.19925558E-04
     ROW 15
  0.11669665E-11-0.12037538E-10 0.26637410E-09 0.30477934E-10-0.57451875E-08
 -0.32035847E-06-0.16174780E-10 0.64171130E-05 0.28349521E-06-0.78898064E-06
  0.61119530E-10-0.36305024E-04 0.23321799E-12-0.80662995E-06 0.29505322E-03
 -0.22051972E-15-0.20362258E-10-0.17121267E-04
     ROW 16
  0.46105755E-15 0.21300547E-12-0.57709520E-15-0.21423377E-12-0.15886135E-10
  0.36126177E-15-0.19276672E-06 0.27601101E-12 0.31331103E-10-0.23166162E-15
  0.23483027E-06-0.11918533E-12 0.22309583E-04-0.12124848E-10-0.22051939E-15
  0.21709652E-03-0.57947870E-07 0.18722455E-13
     ROW 17
 -0.97929597E-13 0.81008283E-13-0.38477886E-11-0.20442249E-09 0.15056964E-10
  0.24293234E-10-0.39111048E-07-0.61844719E-07 0.87954034E-05-0.11616767E-10
  0.55565734E-06 0.41598207E-06 0.99358757E-05 0.10283459E-04-0.20362258E-10
 -0.57947870E-07 0.21842493E-03-0.29905493E-06
     ROW 18
  0.60397997E-13 0.12228767E-12-0.99746093E-11 0.12039813E-09-0.89573640E-11
 -0.14081045E-10-0.47629629E-09-0.15794327E-06-0.17249370E-05 0.74904417E-05
  0.59744597E-07-0.56981435E-06-0.11442712E-10 0.19925558E-04-0.17121267E-04
  0.18722455E-13-0.29905493E-06 0.21800222E-03
 eigenphases
  0.2079407E-03  0.2104767E-03  0.2177238E-03  0.2854543E-03  0.2930873E-03
  0.3022475E-03  0.4102827E-03  0.4254683E-03  0.5869933E-03  0.6234167E-03
  0.9118910E-03  0.9517774E-03  0.1509479E-02  0.1609718E-02  0.2994495E-02
  0.6260264E-02  0.2049486E-01  0.3595867E-01
 eigenphase sum 0.742542E-01  scattering length=  -0.38806
 eps+pi 0.321585E+01  eps+2*pi 0.635744E+01

Iter =   1 c.s. =      0.19251407 (a.u)  rmsk=     0.00233766
 End of this energy Thu Jan 25 21:01:29 2001
 delt cpu =   118.6  tot cpu =   242.5  tot wall =   280.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1560  in      5 regions
Iter =   1 c.s. =      0.48680922 (a.u)  rmsk=     0.00746344
     REAL PART -  Final k matrix
     ROW  1
 -0.77016689E-01-0.13017599E-01 0.21724783E-03 0.12962294E-02-0.33953444E-04
 -0.74599814E-04 0.70793960E-07 0.72465515E-08-0.23405536E-06 0.11030893E-06
 -0.78434998E-08-0.10856012E-07 0.78460235E-10 0.11724094E-09 0.14809636E-09
  0.79275156E-13-0.23790007E-10 0.15450163E-10
     ROW  2
 -0.13017600E-01 0.10338181E+00-0.78210793E-02 0.38817465E-03-0.46511294E-03
  0.12754926E-03-0.19887968E-04-0.14546101E-04-0.54583355E-07 0.11026647E-06
 -0.58472516E-07 0.19475278E-07 0.21251559E-08 0.15052691E-08-0.93890492E-09
  0.27621483E-10 0.97926329E-11 0.26992369E-10
     ROW  3
  0.21724787E-03-0.78210792E-02 0.26133937E-01-0.53877503E-03 0.12266323E-03
 -0.96674715E-04 0.34992218E-06 0.20074100E-03-0.26848486E-05-0.92059511E-05
  0.19125056E-07-0.10960183E-07-0.27337710E-09-0.14451662E-07 0.87575639E-08
 -0.83979294E-12-0.23236293E-09-0.63906036E-09
     ROW  4
  0.12962294E-02 0.38817464E-03-0.53877503E-03 0.11981253E-01-0.58130836E-03
 -0.98157806E-03 0.26140455E-04-0.18351743E-04-0.11461639E-03 0.52817009E-04
 -0.22606000E-05-0.35665078E-05-0.21945479E-09 0.40050752E-08 0.35331738E-08
 -0.44610731E-10-0.66309390E-08 0.39308489E-08
     ROW  5
 -0.33953444E-04-0.46511294E-03 0.12266323E-03-0.58130836E-03 0.63581574E-02
 -0.50389346E-04 0.47601310E-03 0.32109027E-03 0.21233191E-04 0.44541195E-05
  0.76050057E-04-0.93060560E-05-0.19386471E-05-0.12439459E-05-0.24617961E-07
 -0.15206197E-08 0.98787426E-09-0.89297965E-09
     ROW  6
 -0.74599816E-04 0.12754926E-03-0.96674716E-04-0.98157806E-03-0.50389346E-04
  0.62363481E-02-0.11665822E-06-0.25315994E-03 0.21377017E-04-0.19200465E-04
  0.12641649E-08 0.66078639E-04 0.29123544E-09-0.57512829E-06-0.25549667E-05
  0.43947279E-12 0.19203243E-08-0.91094970E-09
     ROW  7
  0.70793945E-07-0.19887970E-04 0.34992220E-06 0.26140455E-04 0.47601310E-03
 -0.11665822E-06 0.37357443E-02-0.73375767E-05-0.10478403E-03 0.17725341E-07
  0.13319721E-04 0.47279555E-06-0.42007173E-04 0.19204513E-05-0.11287637E-08
 -0.15355185E-05-0.32144867E-06-0.18153893E-08
     ROW  8
  0.72465128E-08-0.14546102E-04 0.20074100E-03-0.18351743E-04 0.32109027E-03
 -0.25315994E-03-0.73375767E-05 0.37915963E-02-0.70646388E-04-0.32543477E-03
  0.89810723E-05-0.98088174E-05-0.48500164E-08-0.42841878E-04 0.25439128E-04
  0.41116025E-10-0.49940894E-06-0.12832891E-05
     ROW  9
 -0.23405575E-06-0.54583368E-07-0.26848488E-05-0.11461639E-03 0.21233191E-04
  0.21377017E-04-0.10478403E-03-0.70646388E-04 0.24521371E-02-0.16198780E-04
  0.14028470E-03 0.15292766E-03 0.45354128E-05 0.29101182E-05 0.22057549E-05
  0.20965643E-08 0.34626510E-04-0.67921618E-05
     ROW 10
  0.11030911E-06 0.11026655E-06-0.92059517E-05 0.52817009E-04 0.44541195E-05
 -0.19200465E-04 0.17725341E-07-0.32543477E-03-0.16198780E-04 0.24211898E-02
 -0.10830520E-07-0.12427932E-03-0.14250796E-09 0.64299978E-05-0.62835849E-05
 -0.16908134E-12-0.10582936E-08 0.29489080E-04
     ROW 11
 -0.78435275E-08-0.58472672E-07 0.19125071E-07-0.22606000E-05 0.76050057E-04
  0.12641659E-08 0.13319721E-04 0.89810723E-05 0.14028470E-03-0.10830520E-07
  0.16763373E-02-0.45773328E-05-0.13082356E-03-0.83948032E-04 0.42082013E-08
  0.18468233E-05 0.44308048E-05 0.45796224E-06
     ROW 12
 -0.10856055E-07 0.19475332E-07-0.10960190E-07-0.35665079E-05-0.93060560E-05
  0.66078639E-04 0.47279555E-06-0.98088174E-05 0.15292766E-03-0.12427932E-03
 -0.45773328E-05 0.16694883E-02 0.32419108E-08 0.31282638E-08-0.14539588E-03
 -0.15957092E-10 0.33377588E-05-0.45401865E-05
     ROW 13
  0.78460797E-10 0.21251697E-08-0.27337780E-09-0.21945437E-09-0.19386471E-05
  0.29123550E-09-0.42007173E-04-0.48500165E-08 0.45354128E-05-0.14250795E-09
 -0.13082356E-03 0.32419108E-08 0.11901350E-02-0.16200075E-05 0.31863979E-10
  0.89411875E-04 0.39820594E-04-0.77009073E-09
     ROW 14
  0.11724173E-09 0.15052779E-08-0.14451695E-07 0.40050777E-08-0.12439459E-05
 -0.57512830E-06 0.19204513E-05-0.42841878E-04 0.29101182E-05 0.64299978E-05
 -0.83948032E-04 0.31282636E-08-0.16200075E-05 0.11916202E-02-0.64796678E-05
 -0.82454906E-09 0.41213912E-04 0.79860424E-04
     ROW 15
  0.14809773E-09-0.93891046E-09 0.87575836E-08 0.35331765E-08-0.24617960E-07
 -0.25549667E-05-0.11287637E-08 0.25439128E-04 0.22057549E-05-0.62835849E-05
  0.42082012E-08-0.14539588E-03 0.31863979E-10-0.64796678E-05 0.11830688E-02
  0.37975322E-13-0.14391311E-08-0.68618631E-04
     ROW 16
  0.79275397E-13 0.27621875E-10-0.83979751E-12-0.44610805E-10-0.15206203E-08
  0.43947346E-12-0.15355185E-05 0.41116027E-10 0.20965643E-08-0.16908137E-12
  0.18468233E-05-0.15957092E-10 0.89411875E-04-0.82454905E-09 0.37975324E-13
  0.87137608E-03-0.45390645E-06 0.29445962E-11
     ROW 17
 -0.23790253E-10 0.97927820E-11-0.23236422E-09-0.66309486E-08 0.98787444E-09
  0.19203249E-08-0.32144867E-06-0.49940894E-06 0.34626510E-04-0.10582935E-08
  0.44308048E-05 0.33377588E-05 0.39820594E-04 0.41213912E-04-0.14391311E-08
 -0.45390645E-06 0.88203132E-03-0.23915322E-05
     ROW 18
  0.15450314E-10 0.26992669E-10-0.63906382E-09 0.39308546E-08-0.89297999E-09
 -0.91094986E-09-0.18153893E-08-0.12832891E-05-0.67921618E-05 0.29489080E-04
  0.45796224E-06-0.45401865E-05-0.77009072E-09 0.79860424E-04-0.68618631E-04
  0.29445962E-11-0.23915322E-05 0.87866112E-03
 eigenphases
 -0.7781431E-01  0.8368468E-03  0.8464835E-03  0.8790813E-03  0.1143570E-02
  0.1179245E-02  0.1217602E-02  0.1648792E-02  0.1713831E-02  0.2344973E-02
  0.2510813E-02  0.3643033E-02  0.3825817E-02  0.6025533E-02  0.6497057E-02
  0.1219923E-01  0.2537784E-01  0.1047096E+00
 eigenphase sum 0.987850E-01  scattering length=  -0.25850
 eps+pi 0.324038E+01  eps+2*pi 0.638197E+01

Iter =   1 c.s. =      0.48680922 (a.u)  rmsk=     0.00746344
 End of this energy Thu Jan 25 21:03:41 2001
 delt cpu =   123.9  tot cpu =   366.4  tot wall =   412.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      5.67087294 (a.u)  rmsk=     0.08698249
     REAL PART -  Final k matrix
     ROW  1
 -0.75509284E+00-0.10695054E+00 0.86807418E-02 0.14124164E-01-0.73766809E-03
 -0.18573178E-02 0.23348939E-05 0.25804493E-05-0.33830812E-04 0.16461347E-04
 -0.24998572E-05-0.33833123E-05 0.63006369E-07 0.10297339E-06 0.86890620E-07
  0.46053844E-09-0.30666563E-07 0.23004818E-07
     ROW  2
 -0.10695055E+00 0.13100708E+01-0.22102336E+00 0.37345165E-01-0.12945582E-01
  0.10285918E-02-0.75401902E-03-0.13158987E-02-0.69208664E-04 0.90007804E-04
 -0.20177006E-04 0.89475048E-07 0.11359849E-05 0.13672424E-05-0.65495901E-06
  0.26611531E-07-0.20440148E-07 0.95323157E-07
     ROW  3
  0.86807426E-02-0.22102336E+00 0.17897010E+00-0.10972107E-01 0.38426112E-02
 -0.13612137E-02 0.13143593E-03 0.18175535E-02-0.17170346E-04-0.15870036E-03
  0.71004014E-05-0.14217373E-05-0.34235857E-06-0.13306639E-05 0.81666147E-06
 -0.64632181E-08-0.20063897E-07-0.12017556E-06
     ROW  4
  0.14124164E-01 0.37345165E-01-0.10972107E-01 0.68860047E-01-0.41033142E-02
 -0.62701516E-02 0.26351112E-03-0.28180912E-03-0.71489261E-03 0.33548346E-03
 -0.35386389E-04-0.53158614E-04 0.14308539E-06 0.66899334E-06 0.57295967E-06
 -0.10608329E-07-0.39653114E-06 0.25122168E-06
     ROW  5
 -0.73766806E-03-0.12945582E-01 0.38426112E-02-0.41033142E-02 0.33348131E-01
 -0.57901508E-03 0.25943161E-02 0.17845290E-02 0.24886314E-03 0.27997182E-04
  0.40684353E-03-0.49197276E-04-0.24453261E-04-0.15719273E-04 0.11345745E-05
 -0.21980637E-06 0.12218509E-06-0.16399871E-06
     ROW  6
 -0.18573178E-02 0.10285918E-02-0.13612137E-02-0.62701515E-02-0.57901508E-03
  0.31710294E-01-0.15909412E-04-0.13791494E-02 0.27198982E-03-0.21921045E-03
  0.28137707E-06 0.35141969E-03 0.11193076E-06-0.45222092E-05-0.28836498E-04
  0.17557166E-08 0.29512850E-06-0.11226953E-06
     ROW  7
  0.23348952E-05-0.75401902E-03 0.13143593E-03 0.26351112E-03 0.25943161E-02
 -0.15909412E-04 0.18640227E-01-0.60985271E-04-0.53533337E-03 0.18814032E-05
  0.15480252E-03 0.20740841E-05-0.21199011E-03 0.90411834E-05-0.95350211E-07
 -0.16322429E-04-0.40120619E-05 0.10769959E-06
     ROW  8
  0.25804520E-05-0.13158987E-02 0.18175535E-02-0.28180912E-03 0.17845290E-02
 -0.13791494E-02-0.60985271E-04 0.19314822E-01-0.36103006E-03-0.16719886E-02
  0.10474440E-03-0.11016698E-03-0.66875727E-06-0.21690664E-03 0.12939674E-03
  0.78907535E-08-0.57407444E-05-0.15234313E-04
     ROW  9
 -0.33830812E-04-0.69208664E-04-0.17170346E-04-0.71489261E-03 0.24886314E-03
  0.27198982E-03-0.53533336E-03-0.36103006E-03 0.12411097E-01-0.18541104E-03
  0.70855967E-03 0.77360537E-03 0.49029815E-04 0.31399523E-04 0.21176502E-04
  0.25428976E-06 0.17274988E-03-0.34067228E-04
     ROW 10
  0.16461347E-04 0.90007806E-04-0.15870036E-03 0.33548345E-03 0.27997182E-04
 -0.21921044E-03 0.18814032E-05-0.16719886E-02-0.18541104E-03 0.12065316E-01
 -0.15368843E-05-0.62675467E-03-0.36045323E-07 0.74706829E-04-0.69359889E-04
 -0.55212578E-09-0.15734813E-06 0.14711114E-03
     ROW 11
 -0.24998573E-05-0.20177007E-04 0.71004014E-05-0.35386389E-04 0.40684353E-03
  0.28137707E-06 0.15480252E-03 0.10474440E-03 0.70855967E-03-0.15368842E-05
  0.84734920E-02-0.48575944E-04-0.65681897E-03-0.42147476E-03 0.53810873E-06
  0.18988395E-04 0.49332023E-04 0.39737078E-05
     ROW 12
 -0.33833124E-05 0.89475067E-07-0.14217373E-05-0.53158613E-04-0.49197275E-04
  0.35141968E-03 0.20740842E-05-0.11016698E-03 0.77360537E-03-0.62675467E-03
 -0.48575944E-04 0.83983726E-02 0.41408607E-06 0.40067658E-06-0.72917407E-03
 -0.25849301E-08 0.38422623E-04-0.50329029E-04
     ROW 13
  0.63006369E-07 0.11359849E-05-0.34235858E-06 0.14308539E-06-0.24453260E-04
  0.11193076E-06-0.21199011E-03-0.66875726E-06 0.49029815E-04-0.36045322E-07
 -0.65681897E-03 0.41408607E-06 0.59727785E-02-0.16307524E-04 0.58263615E-08
  0.44769556E-03 0.19935930E-03-0.91948138E-07
     ROW 14
  0.10297339E-06 0.13672425E-05-0.13306640E-05 0.66899335E-06-0.15719273E-04
 -0.45222092E-05 0.90411833E-05-0.21690664E-03 0.31399523E-04 0.74706829E-04
 -0.42147476E-03 0.40067658E-06-0.16307524E-04 0.59877737E-02-0.73641847E-04
 -0.98858214E-07 0.20637136E-03 0.40029790E-03
     ROW 15
  0.86890626E-07-0.65495904E-06 0.81666156E-06 0.57295967E-06 0.11345745E-05
 -0.28836497E-04-0.95350208E-07 0.12939674E-03 0.21176502E-04-0.69359888E-04
  0.53810872E-06-0.72917407E-03 0.58263615E-08-0.73641847E-04 0.58932931E-02
  0.11700706E-09-0.19818659E-06-0.34363099E-03
     ROW 16
  0.46053843E-09 0.26611531E-07-0.64632181E-08-0.10608330E-07-0.21980638E-06
  0.17557166E-08-0.16322429E-04 0.78907533E-08 0.25428976E-06-0.55212577E-09
  0.18988395E-04-0.25849300E-08 0.44769556E-03-0.98858213E-07 0.11700706E-09
  0.43276472E-02-0.44283460E-05 0.35282469E-09
     ROW 17
 -0.30666563E-07-0.20440154E-07-0.20063903E-07-0.39653122E-06 0.12218509E-06
  0.29512851E-06-0.40120619E-05-0.57407444E-05 0.17274988E-03-0.15734812E-06
  0.49332023E-04 0.38422623E-04 0.19935930E-03 0.20637136E-03-0.19818659E-06
 -0.44283460E-05 0.44472262E-02-0.26410606E-04
     ROW 18
  0.23004817E-07 0.95323164E-07-0.12017558E-06 0.25122173E-06-0.16399871E-06
 -0.11226954E-06 0.10769958E-06-0.15234313E-04-0.34067228E-04 0.14711114E-03
  0.39737078E-05-0.50329029E-04-0.91948138E-07 0.40029790E-03-0.34363099E-03
  0.35282469E-09-0.26410606E-04 0.44106360E-02
 eigenphases
 -0.6504660E+00  0.4175270E-02  0.4230541E-02  0.4431780E-02  0.5681347E-02
  0.5921541E-02  0.6134756E-02  0.8283986E-02  0.8660390E-02  0.1164109E-01
  0.1273077E-01  0.1815667E-01  0.1943255E-01  0.3023877E-01  0.3401308E-01
  0.6915393E-01  0.1368859E+00  0.9362033E+00
 eigenphase sum 0.665510E+00  scattering length=  -0.91562
 eps+pi 0.380710E+01  eps+2*pi 0.694870E+01

Iter =   1 c.s. =      5.67087294 (a.u)  rmsk=     0.08698249
 End of this energy Thu Jan 25 21:05:57 2001
 delt cpu =   129.0  tot cpu =   495.5  tot wall =   548.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      4.55283151 (a.u)  rmsk=     0.24201173
     REAL PART -  Final k matrix
     ROW  1
 -0.11751230E+01 0.75668340E+00-0.23589354E+00 0.12683606E+00-0.26080873E-01
 -0.11740816E-01-0.13231625E-02-0.33003235E-02-0.79249592E-03 0.59387945E-03
 -0.13935866E-03-0.76863656E-04 0.81184095E-05 0.11055089E-04-0.10759078E-05
  0.21600564E-06-0.11871994E-05 0.15636774E-05
     ROW  2
  0.75668338E+00 0.37644808E+01-0.91866800E+00 0.25636969E+00-0.79762343E-01
 -0.63118519E-02-0.48517075E-02-0.11786161E-01-0.13461318E-02 0.13937740E-02
 -0.37283104E-03-0.68286620E-04 0.25312904E-04 0.32798632E-04-0.11956143E-04
  0.75760183E-06-0.17347033E-05 0.37371026E-05
     ROW  3
 -0.23589354E+00-0.91866800E+00 0.49105012E+00-0.78792751E-01 0.27680882E-01
 -0.22402982E-02 0.15294099E-02 0.82481591E-02 0.28715229E-03-0.96774989E-03
  0.13996533E-03 0.41835728E-05-0.95786692E-05-0.21390774E-04 0.11347793E-04
 -0.27595872E-06 0.17059176E-06-0.24915400E-05
     ROW  4
  0.12683606E+00 0.25636969E+00-0.78792751E-01 0.17110655E+00-0.17184941E-01
 -0.18993902E-01 0.42660437E-03-0.18329540E-02-0.25096252E-02 0.12576538E-02
 -0.21103982E-03-0.27533176E-03 0.43718310E-05 0.95372845E-05 0.55169730E-05
 -0.39529062E-07-0.41396720E-05 0.29542738E-05
     ROW  5
 -0.26080873E-01-0.79762343E-01 0.27680882E-01-0.17184941E-01 0.74040970E-01
 -0.16197503E-02 0.67211946E-02 0.50237524E-02 0.87928122E-03-0.49892047E-04
  0.11719611E-02-0.13316308E-03-0.10051528E-03-0.65978434E-04 0.10309046E-04
 -0.20347761E-05 0.11585270E-05-0.21042415E-05
     ROW  6
 -0.11740816E-01-0.63118518E-02-0.22402982E-02-0.18993902E-01-0.16197503E-02
  0.66735288E-01-0.13216089E-03-0.35036771E-02 0.10251167E-02-0.72139878E-03
  0.55658631E-05 0.99036571E-03 0.16823087E-05-0.95957455E-05-0.10582876E-03
  0.62541191E-07 0.32196242E-05-0.10315678E-05
     ROW  7
 -0.13231625E-02-0.48517075E-02 0.15294099E-02 0.42660437E-03 0.67211946E-02
 -0.13216089E-03 0.38080755E-01-0.69644992E-04-0.12056899E-02 0.91246016E-05
  0.49781747E-03-0.69306105E-05-0.51491700E-03 0.17199527E-04-0.34489560E-07
 -0.50846761E-04-0.14360980E-04 0.76683310E-06
     ROW  8
 -0.33003235E-02-0.11786161E-01 0.82481591E-02-0.18329540E-02 0.50237524E-02
 -0.35036771E-02-0.69644992E-04 0.40418953E-01-0.81134041E-03-0.38493537E-02
  0.34267042E-03-0.34058590E-03-0.65493537E-05-0.53266806E-03 0.32118984E-03
  0.95944499E-08-0.19439903E-04-0.53255691E-04
     ROW  9
 -0.79249592E-03-0.13461318E-02 0.28715229E-03-0.25096252E-02 0.87928122E-03
  0.10251167E-02-0.12056899E-02-0.81134041E-03 0.25369983E-01-0.57544084E-03
  0.15289330E-02 0.16780835E-02 0.13844360E-03 0.88064670E-04 0.49793757E-04
  0.19278878E-05 0.38063692E-03-0.76287807E-04
     ROW 10
  0.59387945E-03 0.13937740E-02-0.96774990E-03 0.12576538E-02-0.49892047E-04
 -0.72139878E-03 0.91246016E-05-0.38493537E-02-0.57544084E-03 0.24332274E-01
 -0.14879304E-04-0.13458287E-02-0.29816131E-06 0.23043032E-03-0.20121544E-03
 -0.18252362E-07-0.14252861E-05 0.32408767E-03
     ROW 11
 -0.13935866E-03-0.37283105E-03 0.13996533E-03-0.21103982E-03 0.11719611E-02
  0.55658632E-05 0.49781747E-03 0.34267042E-03 0.15289330E-02-0.14879304E-04
  0.17168126E-01-0.13203928E-03-0.13598505E-02-0.87265396E-03 0.43694874E-05
  0.48771289E-04 0.14151278E-03 0.72901207E-05
     ROW 12
 -0.76863657E-04-0.68286622E-04 0.41835732E-05-0.27533176E-03-0.13316308E-03
  0.99036570E-03-0.69306104E-05-0.34058590E-03 0.16780835E-02-0.13458287E-02
 -0.13203928E-03 0.16953873E-01 0.33394358E-05 0.32775161E-05-0.15042904E-02
  0.44694339E-08 0.11477728E-03-0.14353340E-03
     ROW 13
  0.81184098E-05 0.25312905E-04-0.95786696E-05 0.43718311E-05-0.10051528E-03
  0.16823087E-05-0.51491700E-03-0.65493537E-05 0.13844360E-03-0.29816131E-06
 -0.13598505E-02 0.33394358E-05 0.11996592E-01-0.40131338E-04 0.82666599E-08
  0.90541589E-03 0.40302874E-03-0.66556754E-06
     ROW 14
  0.11055089E-04 0.32798634E-04-0.21390774E-04 0.95372847E-05-0.65978435E-04
 -0.95957455E-05 0.17199526E-04-0.53266806E-03 0.88064670E-04 0.23043032E-03
 -0.87265396E-03 0.32775160E-05-0.40131338E-04 0.12034001E-01-0.21508773E-03
 -0.71159874E-06 0.41740552E-03 0.81235494E-03
     ROW 15
 -0.10759079E-05-0.11956144E-04 0.11347793E-04 0.55169730E-05 0.10309046E-04
 -0.10582876E-03-0.34489554E-07 0.32118984E-03 0.49793757E-04-0.20121544E-03
  0.43694873E-05-0.15042904E-02 0.82666599E-08-0.21508773E-03 0.11767675E-01
  0.36008706E-08-0.17249375E-05-0.69530311E-03
     ROW 16
  0.21600567E-06 0.75760195E-06-0.27595876E-06-0.39529056E-07-0.20347761E-05
  0.62541191E-07-0.50846761E-04 0.95944489E-08 0.19278878E-05-0.18252362E-07
  0.48771289E-04 0.44694343E-08 0.90541589E-03-0.71159874E-06 0.36008706E-08
  0.86085509E-02-0.10254139E-04-0.36517868E-08
     ROW 17
 -0.11871994E-05-0.17347035E-05 0.17059182E-06-0.41396721E-05 0.11585270E-05
  0.32196243E-05-0.14360980E-04-0.19439903E-04 0.38063692E-03-0.14252861E-05
  0.14151278E-03 0.11477728E-03 0.40302874E-03 0.41740552E-03-0.17249375E-05
 -0.10254139E-04 0.89496525E-02-0.73884498E-04
     ROW 18
  0.15636775E-05 0.37371032E-05-0.24915401E-05 0.29542740E-05-0.21042415E-05
 -0.10315678E-05 0.76683309E-06-0.53255691E-04-0.76287807E-04 0.32408767E-03
  0.72901208E-05-0.14353340E-03-0.66556754E-06 0.81235494E-03-0.69530311E-03
 -0.36517868E-08-0.73884498E-04 0.88496001E-02
 eigenphases
 -0.9149191E+00  0.8317364E-02  0.8462896E-02  0.8915556E-02  0.1129932E-01
  0.1188048E-01  0.1235268E-01  0.1665735E-01  0.1753231E-01  0.2324805E-01
  0.2607080E-01  0.3672655E-01  0.4038371E-01  0.6149053E-01  0.7406409E-01
  0.1581262E+00  0.2486858E+00  0.1334080E+01
 eigenphase sum 0.118337E+01  scattering length=  -2.02133
 eps+pi 0.432497E+01  eps+2*pi 0.746656E+01

Iter =   1 c.s. =      4.55283151 (a.u)  rmsk=     0.24201173
 End of this energy Thu Jan 25 21:08:23 2001
 delt cpu =   134.1  tot cpu =   629.5  tot wall =   694.0

**********************************************************************
Copying results to fege.kmat
**********************************************************************

Thu Jan 25 21:08:24 CST 2001
638.539u 30.584s 12:16.43 90.8% 0+0k 891+191io 60pf+0w

----------------------------------------------------------------------
xsec - Combined T-matirx program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:08:25 2001
 Unit for k matrices for low ls (exact exchange) (iukmll) =     0
 Unit for k matrices for high ls (fege exchange) (iukmhl) =   72
 Control flag (1 for using iukmhl 2 for iukmll) (icntrl) =    1
 Unit for final k matrices (iukmat) =     0
 Number of partial waves to use from low l (nallu) =    -1
 Number of partial waves to use from high l (nahlu) =    -1
 Print flag (iprnfg) =    0
 Unit for input of full symmetery information (iuins) =   40
 Unit for output of data for plots (iuplt) =   73
 Label for final cross sections (klab) =
 -CH4 total cross section using fege exchange
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
 Found symmetry type (ntypes) =    1  Energy =      0.10000000 eV
 Total cross section =   0.20860934E+00 au    0.18352108E+00 ang^2
 eps =  0.21881275E-01  eps+pi =  0.31634739E+01
 Found symmetry type (ntypes) =    1  Energy =      0.50000000 eV
 Total cross section =   0.18328792E+01 au    0.16124492E+01 ang^2
 eps = -0.11794133E+00  eps+pi =  0.30236513E+01
 Found symmetry type (ntypes) =    1  Energy =      2.00000000 eV
 Total cross section =   0.65085817E+01 au    0.57258315E+01 ang^2
 eps = -0.46014621E+00  eps+pi =  0.26814464E+01
 Found symmetry type (ntypes) =    1  Energy =     10.00000000 eV
 Total cross section =   0.55178422E+01 au    0.48542426E+01 ang^2
 eps = -0.10077611E+01  eps+pi =  0.21338316E+01
 Found symmetry type (ntypes) =    1  Energy =     20.00000000 eV
 Total cross section =   0.36453661E+01 au    0.32069586E+01 ang^2
 eps =  0.22926626E+01  eps+pi =  0.54342553E+01
 Found symmetry type (ntypes) =    2  Energy =      0.10000000 eV
 Total cross section =   0.21695685E-04 au    0.19086468E-04 ang^2
 eps =  0.28602413E-03  eps+pi =  0.31418787E+01
 Found symmetry type (ntypes) =    2  Energy =      0.50000000 eV
 Total cross section =   0.11042038E-03 au    0.97140744E-04 ang^2
 eps =  0.14506234E-02  eps+pi =  0.31430433E+01
 Found symmetry type (ntypes) =    2  Energy =      2.00000000 eV
 Total cross section =   0.44182547E-03 au    0.38868962E-03 ang^2
 eps =  0.58107666E-02  eps+pi =  0.31474034E+01
 Found symmetry type (ntypes) =    2  Energy =     10.00000000 eV
 Total cross section =   0.22090466E-02 au    0.19433771E-02 ang^2
 eps =  0.29056119E-01  eps+pi =  0.31706488E+01
 Found symmetry type (ntypes) =    2  Energy =     20.00000000 eV
 Total cross section =   0.45711393E-02 au    0.40213943E-02 ang^2
 eps =  0.58866872E-01  eps+pi =  0.32004595E+01
 Found symmetry type (ntypes) =    3  Energy =      0.10000000 eV
 Total cross section =   0.82818720E-02 au    0.72858582E-02 ang^2
 eps =  0.53404159E-02  eps+pi =  0.31469331E+01
 Found symmetry type (ntypes) =    3  Energy =      0.50000000 eV
 Total cross section =   0.43357948E-01 au    0.38143533E-01 ang^2
 eps =  0.27230782E-01  eps+pi =  0.31688234E+01
 Found symmetry type (ntypes) =    3  Energy =      2.00000000 eV
 Total cross section =   0.21332815E+00 au    0.18767239E+00 ang^2
 eps =  0.11799589E+00  eps+pi =  0.32595885E+01
 Found symmetry type (ntypes) =    3  Energy =     10.00000000 eV
 Total cross section =   0.10826042E+01 au    0.95240555E+00 ang^2
 eps =  0.61303730E+00  eps+pi =  0.37546300E+01
 Found symmetry type (ntypes) =    3  Energy =     20.00000000 eV
 Total cross section =   0.10451556E+01 au    0.91946070E+00 ang^2
 eps =  0.96941336E+00  eps+pi =  0.41110060E+01
 Found symmetry type (ntypes) =    5  Energy =      0.10000000 eV
 Total cross section =   0.11908548E-02 au    0.10476374E-02 ang^2
 eps =  0.29658280E-02  eps+pi =  0.31445585E+01
 Found symmetry type (ntypes) =    5  Energy =      0.50000000 eV
 Total cross section =   0.60367896E-02 au    0.53107791E-02 ang^2
 eps =  0.14956069E-01  eps+pi =  0.31565487E+01
 Found symmetry type (ntypes) =    5  Energy =      2.00000000 eV
 Total cross section =   0.25385584E-01 au    0.22332603E-01 ang^2
 eps =  0.60758712E-01  eps+pi =  0.32023514E+01
 Found symmetry type (ntypes) =    5  Energy =     10.00000000 eV
 Total cross section =   0.17130597E+00 au    0.15070397E+00 ang^2
 eps =  0.33439430E+00  eps+pi =  0.34759870E+01
 Found symmetry type (ntypes) =    5  Energy =     20.00000000 eV
 Total cross section =   0.32366687E+00 au    0.28474129E+00 ang^2
 eps =  0.66584887E+00  eps+pi =  0.38074415E+01
 Found symmetry type (ntypes) =    8  Energy =      0.10000000 eV
 Total cross section =   0.18326125E+00 au    0.16122145E+00 ang^2
 eps =  0.25285716E-01  eps+pi =  0.31668784E+01
 Found symmetry type (ntypes) =    8  Energy =      0.50000000 eV
 Total cross section =   0.19251407E+00 au    0.16936149E+00 ang^2
 eps =  0.74254244E-01  eps+pi =  0.32158469E+01
 Found symmetry type (ntypes) =    8  Energy =      2.00000000 eV
 Total cross section =   0.48680922E+00 au    0.42826343E+00 ang^2
 eps =  0.98785008E-01  eps+pi =  0.32403777E+01
 Found symmetry type (ntypes) =    8  Energy =     10.00000000 eV
 Total cross section =   0.56708729E+01 au    0.49888692E+01 ang^2
 eps =  0.66550976E+00  eps+pi =  0.38071024E+01
 Found symmetry type (ntypes) =    8  Energy =     20.00000000 eV
 Total cross section =   0.45528315E+01 au    0.40052883E+01 ang^2
 eps =  0.11833745E+01  eps+pi =  0.43249672E+01
 Done with cross section calculation Thu Jan 25 21:08:25 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0
Partial cross sections
A1    1 -1 Cross section  CH4 total cross section using fege exchange
                   5
        0.1000000000        0.1835210816
        0.5000000000        1.6124491678
        2.0000000000        5.7258315122
       10.0000000000        4.8542425847
       20.0000000000        3.2069585695
A1    1 -1 Eigenphase Sum CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0218812748
        0.5000000000       -0.1179413314
        2.0000000000       -0.4601462093
       10.0000000000       -1.0077610628
       20.0000000000       -0.8489300362
A2    1  1 Cross section  CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0000190865
        0.5000000000        0.0000971407
        2.0000000000        0.0003886896
       10.0000000000        0.0019433771
       20.0000000000        0.0040213943
A2    1  1 Eigenphase Sum CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0002860241
        0.5000000000        0.0014506234
        2.0000000000        0.0058107666
       10.0000000000        0.0290561185
       20.0000000000        0.0588668723
E     1  2 Cross section  CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0072858582
        0.5000000000        0.0381435334
        2.0000000000        0.1876723861
       10.0000000000        0.9524055528
       20.0000000000        0.9194606958
E     1  2 Eigenphase Sum CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0053404159
        0.5000000000        0.0272307816
        2.0000000000        0.1179958925
       10.0000000000        0.6130372982
       20.0000000000        0.9694133567
T1    1  3 Cross section  CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0010476374
        0.5000000000        0.0053107791
        2.0000000000        0.0223326033
       10.0000000000        0.1507039745
       20.0000000000        0.2847412865
T1    1  3 Eigenphase Sum CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0029658280
        0.5000000000        0.0149560687
        2.0000000000        0.0607587122
       10.0000000000        0.3343942989
       20.0000000000        0.6658488720
T2    1  3 Cross section  CH4 total cross section using fege exchange
                   5
        0.1000000000        0.1612214541
        0.5000000000        0.1693614936
        2.0000000000        0.4282634316
       10.0000000000        4.9888692014
       20.0000000000        4.0052882744
T2    1  3 Eigenphase Sum CH4 total cross section using fege exchange
                   5
        0.1000000000        0.0252857162
        0.5000000000        0.0742542437
        2.0000000000        0.0987850083
       10.0000000000        0.6655097646
       20.0000000000        1.1833745272

----------------------------------------------------------------------
xsctot - Sum partial cross section
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:08:25 2001
 Unit for input of partial cross sections (iuplt) =   73
 Unit for output of total cross sections (iupltt) =    0
 Print flag (iprnfg) =    0

 Total Cross Sections

 Energy      Total Cross Section
   0.10000     0.68492
   0.50000     2.21285
   2.00000     7.45335
  10.00000    22.17972
  20.00000    17.91999

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


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

LocExchg msce

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


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

ScatContSym A1

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


----------------------------------------------------------------------
Vmsce - semiclassical exchange potential construction program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:08:27 2001
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for radial cutoffs (iuanrd) =   62
Unit for input of density (iuden) =   56
Unit for output of fege potential (iufege) =   59
Unit for input of static potential (iustpt) =   57
Unit for input of the polarization potential (iupol) =   64
Form of semiclassical exchange (imsce) =    1
Use modified semiclassical exchange
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 21:09:11 2001
 delt cpu =    42.2  tot cpu =    42.2  tot wall =    44.0
Thu Jan 25 21:09:11 CST 2001
40.159u 2.301s 0:44.76 94.8% 0+0k 556+5io 7pf+0w
Thu Jan 25 21:09:11 CST 2001
40.162u 2.313s 0:44.77 94.8% 0+0k 556+5io 7pf+0w

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

 Begining timer Thu Jan 25 21:09:11 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =A1
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    24
Number of asymptotic solutions on the right (NAsymR) =     8
Number of asymptotic solutions on the left (NAsymL) =     8
 Number of orthogonality constraints (NOrthUse) =    2

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 21:09:20 2001
 delt cpu =     8.2  tot cpu =     8.2  tot wall =     9.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.61412983E+02
 i =  2  lval =   3  stpote =  0.72234347E-11
 i =  3  lval =   3  stpote =  0.72163832E-15
 i =  4  lval =   4  stpote = -0.73155265E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      5.34965372 (a.u)  rmsk=     0.01245451
     REAL PART -  Final k matrix
     ROW  1
  0.99624125E-01 0.36150074E-03-0.65147766E-05-0.16396800E-08-0.22150760E-10
  0.88465407E-13-0.68835947E-14 0.91659871E-16
     ROW  2
  0.36150074E-03 0.12964342E-02-0.14055186E-03-0.12135605E-04-0.10192997E-06
 -0.77151486E-12-0.12978332E-10 0.10776346E-12
     ROW  3
 -0.65147768E-05-0.14055186E-03 0.57904248E-03 0.88844260E-06 0.57164202E-05
 -0.59710328E-07 0.72294721E-12-0.38737231E-11
     ROW  4
 -0.16396828E-08-0.12135605E-04 0.88844260E-06 0.18720813E-03 0.19042611E-04
  0.11636954E-06 0.29809762E-05-0.14622313E-07
     ROW  5
 -0.22150825E-10-0.10192997E-06 0.57164202E-05 0.19042611E-04 0.11999471E-03
 -0.11363167E-04 0.12745125E-06-0.19697016E-05
     ROW  6
  0.88465862E-13-0.77150300E-12-0.59710328E-07 0.11636954E-06-0.11363167E-04
  0.81507520E-04 0.28707784E-05 0.67367420E-07
     ROW  7
 -0.68837007E-14-0.12978438E-10 0.72294919E-12 0.29809762E-05 0.12745125E-06
  0.28707784E-05 0.57722615E-04-0.56669448E-05
     ROW  8
  0.91656140E-16 0.10776559E-12-0.38737438E-11-0.14622313E-07-0.19697016E-05
  0.67367420E-07-0.56669448E-05 0.42106716E-04
 eigenphases
  0.4020083E-04  0.5911819E-04  0.7851244E-04  0.1182669E-03  0.1922349E-03
  0.5525271E-03  0.1321826E-02  0.9929780E-01
 eigenphase sum 0.101660E+00  scattering length=  -1.18991
 eps+pi 0.324325E+01  eps+2*pi 0.638485E+01

Iter =   1 c.s. =      5.34965372 (a.u)  rmsk=     0.01245451
 End of this energy Thu Jan 25 21:09:47 2001
 delt cpu =    25.2  tot cpu =    33.4  tot wall =    36.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0129  in      4 regions
Iter =   1 c.s. =      0.39946657 (a.u)  rmsk=     0.00758611
     REAL PART -  Final k matrix
     ROW  1
 -0.60156893E-01 0.21932194E-02-0.82710322E-04-0.85968175E-07-0.24259095E-08
  0.19825098E-10-0.20250864E-11 0.52269748E-13
     ROW  2
  0.21932194E-02 0.66148452E-02-0.68224236E-03-0.57946106E-04-0.11015055E-05
  0.23918231E-09-0.70088553E-09 0.13436503E-10
     ROW  3
 -0.82710326E-04-0.68224236E-03 0.28923176E-02 0.94320505E-05 0.26892611E-04
 -0.63776799E-06 0.13076893E-09-0.20410143E-09
     ROW  4
 -0.85968244E-07-0.57946106E-04 0.94320505E-05 0.94618029E-03 0.92224432E-04
  0.12202859E-05 0.13487916E-04-0.15754457E-06
     ROW  5
 -0.24259139E-08-0.11015055E-05 0.26892611E-04 0.92224432E-04 0.60792969E-03
 -0.55065059E-04 0.13387862E-05-0.85876996E-05
     ROW  6
  0.19825179E-10 0.23918239E-09-0.63776799E-06 0.12202859E-05-0.55065059E-04
  0.41305590E-03 0.13944878E-04 0.70627638E-06
     ROW  7
 -0.20250974E-11-0.70088614E-09 0.13076894E-09 0.13487916E-04 0.13387862E-05
  0.13944878E-04 0.29694184E-03-0.27768082E-04
     ROW  8
  0.52269352E-13 0.13436523E-10-0.20410164E-09-0.15754457E-06-0.85876996E-05
  0.70627638E-06-0.27768082E-04 0.21822440E-03
 eigenphases
 -0.6015624E-01  0.2091464E-03  0.3036546E-03  0.3992042E-03  0.5997752E-03
  0.9696365E-03  0.2772954E-02  0.6807031E-02
 eigenphase sum-0.480948E-01  scattering length=   0.25108
 eps+pi 0.309350E+01  eps+2*pi 0.623509E+01

Iter =   1 c.s. =      0.39946657 (a.u)  rmsk=     0.00758611
 End of this energy Thu Jan 25 21:10:14 2001
 delt cpu =    25.7  tot cpu =    59.1  tot wall =    63.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1547  in      5 regions
Iter =   1 c.s. =      6.29580047 (a.u)  rmsk=     0.06849987
     REAL PART -  Final k matrix
     ROW  1
 -0.54674938E+00 0.13388247E-01-0.97140679E-03-0.41829081E-05-0.23507957E-06
  0.38882585E-08-0.59183107E-09 0.28212512E-10
     ROW  2
  0.13388246E-01 0.28827086E-01-0.28864009E-02-0.23067661E-03-0.91454906E-05
  0.21594129E-07-0.20943273E-07 0.81482280E-09
     ROW  3
 -0.97140683E-03-0.28864009E-02 0.11574362E-01 0.75423813E-04 0.10576123E-03
 -0.49303126E-05 0.86161719E-08-0.61685136E-08
     ROW  4
 -0.41829099E-05-0.23067661E-03 0.75423813E-04 0.38165022E-02 0.36510765E-03
  0.93672477E-05 0.52821302E-04-0.12646850E-05
     ROW  5
 -0.23507977E-06-0.91454913E-05 0.10576123E-03 0.36510765E-03 0.24404040E-02
 -0.21793910E-03 0.10519164E-04-0.33405916E-04
     ROW  6
  0.38882656E-08 0.21594151E-07-0.49303127E-05 0.93672478E-05-0.21793910E-03
  0.16513922E-02 0.55172646E-04 0.55392770E-05
     ROW  7
 -0.59183295E-09-0.20943318E-07 0.86161760E-08 0.52821302E-04 0.10519164E-04
  0.55172646E-04 0.11978080E-02-0.10995844E-03
     ROW  8
  0.28212684E-10 0.81482693E-09-0.61685224E-08-0.12646850E-05-0.33405916E-04
  0.55392770E-05-0.10995844E-03 0.88028021E-03
 eigenphases
 -0.5005848E+00  0.8448541E-03  0.1223704E-02  0.1597915E-02  0.2409629E-02
  0.3906525E-02  0.1110780E-01  0.2960099E-01
 eigenphase sum-0.449893E+00  scattering length=   1.25957
 eps+pi 0.269170E+01  eps+2*pi 0.583329E+01

Iter =   1 c.s. =      6.29580047 (a.u)  rmsk=     0.06849987
 End of this energy Thu Jan 25 21:10:42 2001
 delt cpu =    26.7  tot cpu =    85.8  tot wall =    91.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      5.71119769 (a.u)  rmsk=     0.95958421
     REAL PART -  Final k matrix
     ROW  1
 -0.75983215E+01 0.75101779E+00-0.12451980E+00-0.35363703E-02-0.43714719E-03
  0.16661646E-04-0.41846151E-05 0.46002632E-06
     ROW  2
  0.75101770E+00 0.17874643E+00-0.23790180E-01-0.21496442E-02-0.20898971E-03
  0.42306824E-05-0.18081153E-05 0.18823509E-06
     ROW  3
 -0.12451979E+00-0.23790180E-01 0.63037336E-01 0.11101281E-02 0.67669651E-03
 -0.61130101E-04 0.14453580E-05-0.42296151E-06
     ROW  4
 -0.35363705E-02-0.21496442E-02 0.11101281E-02 0.19630393E-01 0.18853479E-02
  0.93551809E-04 0.26740915E-03-0.15545399E-04
     ROW  5
 -0.43714723E-03-0.20898971E-03 0.67669651E-03 0.18853479E-02 0.12295048E-01
 -0.10947462E-02 0.11933425E-03-0.16648271E-03
     ROW  6
  0.16661648E-04 0.42306822E-05-0.61130100E-04 0.93551809E-04-0.10947462E-02
  0.81912825E-02 0.27512989E-03 0.62185848E-04
     ROW  7
 -0.41846158E-05-0.18081154E-05 0.14453580E-05 0.26740915E-03 0.11933425E-03
  0.27512989E-03 0.60553184E-02-0.54928095E-03
     ROW  8
  0.46002641E-06 0.18823511E-06-0.42296159E-06-0.15545399E-04-0.16648271E-03
  0.62185848E-04-0.54928095E-03 0.44280597E-02
 eigenphases
 -0.1441185E+01  0.4253594E-02  0.6176131E-02  0.7933801E-02  0.1213611E-01
  0.2004631E-01  0.5833721E-01  0.2517503E+00
 eigenphase sum-0.108055E+01  scattering length=   2.18555
 eps+pi 0.206104E+01  eps+2*pi 0.520263E+01

Iter =   1 c.s. =      5.71119769 (a.u)  rmsk=     0.95958421
 End of this energy Thu Jan 25 21:11:11 2001
 delt cpu =    27.8  tot cpu =   113.6  tot wall =   120.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      3.53824873 (a.u)  rmsk=     0.52004746
     REAL PART -  Final k matrix
     ROW  1
  0.35017368E+01-0.12526892E+01 0.29020632E+00 0.16352525E-01 0.27779264E-02
 -0.14535858E-03 0.47223994E-04-0.68624290E-05
     ROW  2
 -0.12526892E+01 0.12478576E+01-0.27003687E+00-0.19061224E-01-0.30840245E-02
  0.14650114E-03-0.54434738E-04 0.77608634E-05
     ROW  3
  0.29020632E+00-0.27003687E+00 0.17990505E+00 0.72426811E-02 0.27438637E-02
 -0.27530582E-03 0.25138201E-04-0.55862981E-05
     ROW  4
  0.16352525E-01-0.19061224E-01 0.72426810E-02 0.41760090E-01 0.44847994E-02
  0.24277137E-03 0.66632543E-03-0.57381311E-04
     ROW  5
  0.27779263E-02-0.30840245E-02 0.27438637E-02 0.44847994E-02 0.25141065E-01
 -0.23529717E-02 0.36288720E-03-0.37098543E-03
     ROW  6
 -0.14535858E-03 0.14650114E-03-0.27530582E-03 0.24277137E-03-0.23529717E-02
  0.16349847E-01 0.56365906E-03 0.18130716E-03
     ROW  7
  0.47223992E-04-0.54434738E-04 0.25138202E-04 0.66632542E-03 0.36288720E-03
  0.56365906E-03 0.12231053E-01-0.11149588E-02
     ROW  8
 -0.68624290E-05 0.77608636E-05-0.55862983E-05-0.57381311E-04-0.37098543E-03
  0.18130716E-03-0.11149588E-02 0.89004968E-02
 eigenphases
  0.8544546E-02  0.1245515E-01  0.1578866E-01  0.2465193E-01  0.4242732E-01
  0.1151037E+00  0.6230212E+00  0.1331334E+01
 eigenphase sum 0.217333E+01  scattering length=   1.19908
 eps+pi 0.531492E+01  eps+2*pi 0.845651E+01

Iter =   1 c.s. =      3.53824873 (a.u)  rmsk=     0.52004746
 End of this energy Thu Jan 25 21:11:41 2001
 delt cpu =    28.8  tot cpu =   142.4  tot wall =   150.0

**********************************************************************
Copying results to msce.kmat
**********************************************************************

Thu Jan 25 21:11:41 CST 2001
174.328u 10.899s 3:15.14 94.9% 0+0k 591+42io 8pf+0w

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


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

ScatContSym A2

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


----------------------------------------------------------------------
Vmsce - semiclassical exchange potential construction program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:11:42 2001
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for radial cutoffs (iuanrd) =   62
Unit for input of density (iuden) =   56
Unit for output of fege potential (iufege) =   59
Unit for input of static potential (iustpt) =   57
Unit for input of the polarization potential (iupol) =   64
Form of semiclassical exchange (imsce) =    1
Use modified semiclassical exchange
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 21:12:26 2001
 delt cpu =    42.1  tot cpu =    42.1  tot wall =    44.0
Thu Jan 25 21:12:26 CST 2001
40.172u 2.214s 0:44.14 96.0% 0+0k 0+5io 0pf+0w
Thu Jan 25 21:12:26 CST 2001
40.174u 2.226s 0:44.15 96.0% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 21:12:26 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =A2
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    13
Number of asymptotic solutions on the right (NAsymR) =     3
Number of asymptotic solutions on the left (NAsymL) =     3
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 21:12:34 2001
 delt cpu =     7.6  tot cpu =     7.6  tot wall =     8.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.61412983E+02
 i =  2  lval =   3  stpote =  0.72234347E-11
 i =  3  lval =   3  stpote =  0.72163832E-15
 i =  4  lval =   4  stpote = -0.73155265E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00002171 (a.u)  rmsk=     0.00006657
     REAL PART -  Final k matrix
     ROW  1
  0.18639641E-03 0.24642478E-05-0.17934502E-07
     ROW  2
  0.24642478E-05 0.57664391E-04-0.43365995E-05
     ROW  3
 -0.17934502E-07-0.43365995E-05 0.42004371E-04
 eigenphases
  0.4088120E-04  0.5874034E-04  0.1864436E-03
 eigenphase sum 0.286065E-03  scattering length=  -0.00334
 eps+pi 0.314188E+01  eps+2*pi 0.628347E+01

Iter =   1 c.s. =      0.00002171 (a.u)  rmsk=     0.00006657
 End of this energy Thu Jan 25 21:12:45 2001
 delt cpu =    10.8  tot cpu =    18.5  tot wall =    19.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0129  in      4 regions
Iter =   1 c.s. =      0.00011049 (a.u)  rmsk=     0.00033584
     REAL PART -  Final k matrix
     ROW  1
  0.93753536E-03 0.11149664E-04-0.19185365E-06
     ROW  2
  0.11149664E-04 0.29631732E-03-0.21249333E-04
     ROW  3
 -0.19185365E-06-0.21249333E-04 0.21712148E-03
 eigenphases
  0.2117714E-03  0.3014732E-03  0.9377293E-03
 eigenphase sum 0.145097E-02  scattering length=  -0.00757
 eps+pi 0.314304E+01  eps+2*pi 0.628464E+01

Iter =   1 c.s. =      0.00011049 (a.u)  rmsk=     0.00033584
 End of this energy Thu Jan 25 21:12:58 2001
 delt cpu =    11.1  tot cpu =    29.5  tot wall =    32.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1547  in      5 regions
Iter =   1 c.s. =      0.00044210 (a.u)  rmsk=     0.00134359
     REAL PART -  Final k matrix
     ROW  1
  0.37478745E-02 0.43649972E-04-0.14990456E-05
     ROW  2
  0.43649972E-04 0.11928772E-02-0.84142342E-04
     ROW  3
 -0.14990456E-05-0.84142342E-04 0.87157395E-03
 eigenphases
  0.8508446E-03  0.1212857E-02  0.3748605E-02
 eigenphase sum 0.581231E-02  scattering length=  -0.01516
 eps+pi 0.314740E+01  eps+2*pi 0.628900E+01

Iter =   1 c.s. =      0.00044210 (a.u)  rmsk=     0.00134359
 End of this energy Thu Jan 25 21:13:11 2001
 delt cpu =    11.9  tot cpu =    41.4  tot wall =    45.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      0.00221923 (a.u)  rmsk=     0.00673220
     REAL PART -  Final k matrix
     ROW  1
  0.18780962E-01 0.21898949E-03-0.15896723E-04
     ROW  2
  0.21898949E-03 0.59989408E-02-0.41997951E-03
     ROW  3
 -0.15896723E-04-0.41997951E-03 0.43291840E-02
 eigenphases
  0.4229391E-02  0.6094845E-02  0.1878254E-01
 eigenphase sum 0.291068E-01  scattering length=  -0.03396
 eps+pi 0.317070E+01  eps+2*pi 0.631229E+01

Iter =   1 c.s. =      0.00221923 (a.u)  rmsk=     0.00673220
 End of this energy Thu Jan 25 21:13:24 2001
 delt cpu =    12.3  tot cpu =    53.8  tot wall =    58.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      0.00464287 (a.u)  rmsk=     0.01377785
     REAL PART -  Final k matrix
     ROW  1
  0.38558354E-01 0.53084313E-03-0.50202648E-04
     ROW  2
  0.53084313E-03 0.12063481E-01-0.85015249E-03
     ROW  3
 -0.50202648E-04-0.85015249E-03 0.86123727E-02
 eigenphases
  0.8413943E-02  0.1225032E-01  0.3855003E-01
 eigenphase sum 0.592143E-01  scattering length=  -0.04890
 eps+pi 0.320081E+01  eps+2*pi 0.634240E+01

Iter =   1 c.s. =      0.00464287 (a.u)  rmsk=     0.01377785
 End of this energy Thu Jan 25 21:13:37 2001
 delt cpu =    12.8  tot cpu =    66.6  tot wall =    71.0

**********************************************************************
Copying results to msce.kmat
**********************************************************************

Thu Jan 25 21:13:38 CST 2001
101.965u 7.293s 1:55.79 94.3% 0+0k 0+39io 0pf+0w

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


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

ScatContSym E

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


----------------------------------------------------------------------
Vmsce - semiclassical exchange potential construction program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:13:38 2001
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for radial cutoffs (iuanrd) =   62
Unit for input of density (iuden) =   56
Unit for output of fege potential (iufege) =   59
Unit for input of static potential (iustpt) =   57
Unit for input of the polarization potential (iupol) =   64
Form of semiclassical exchange (imsce) =    1
Use modified semiclassical exchange
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 21:14:22 2001
 delt cpu =    42.1  tot cpu =    42.1  tot wall =    44.0
Thu Jan 25 21:14:22 CST 2001
40.162u 2.190s 0:44.13 95.9% 0+0k 0+5io 0pf+0w
Thu Jan 25 21:14:22 CST 2001
40.164u 2.201s 0:44.14 95.9% 0+0k 0+5io 0pf+0w

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

 Begining timer Thu Jan 25 21:14:22 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =E
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    37
Number of asymptotic solutions on the right (NAsymR) =    10
Number of asymptotic solutions on the left (NAsymL) =    10
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 21:14:31 2001
 delt cpu =     8.9  tot cpu =     8.9  tot wall =     9.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.61412983E+02
 i =  2  lval =   3  stpote =  0.72234347E-11
 i =  3  lval =   3  stpote =  0.72163832E-15
 i =  4  lval =   4  stpote = -0.73155265E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00845635 (a.u)  rmsk=     0.00039419
     REAL PART -  Final k matrix
     ROW  1
  0.38765576E-02 0.59992119E-05 0.22817069E-04-0.28519533E-06 0.81396706E-11
 -0.37542637E-10 0.46126409E-11-0.38767810E-12 0.11357125E-14 0.11788806E-15
     ROW  2
  0.59992119E-05 0.58142364E-03 0.30254360E-04 0.39642844E-06 0.62217460E-05
 -0.26041945E-07-0.47733273E-07 0.28008873E-12-0.45453454E-12-0.44494001E-11
     ROW  3
  0.22817069E-04 0.30254360E-04 0.31307416E-03-0.30103236E-04 0.25868165E-06
 -0.41766484E-05 0.51127476E-06-0.26698755E-07-0.65579815E-14-0.16693736E-12
     ROW  4
 -0.28519533E-06 0.39642844E-06-0.30103236E-04 0.18619419E-03 0.66206661E-05
  0.19453702E-06 0.78872145E-08 0.23454198E-05-0.19104522E-07-0.24645147E-08
     ROW  5
  0.81396970E-11 0.62217460E-05 0.25868165E-06 0.66206661E-05 0.12014809E-03
 -0.73432252E-05-0.80045644E-05 0.66517004E-07-0.21249097E-06-0.20783491E-05
     ROW  6
 -0.37542998E-10-0.26041945E-07-0.41766484E-05 0.19453702E-06-0.73432252E-05
  0.81810121E-04-0.55717744E-07 0.81197904E-05 0.33410430E-07 0.49133313E-07
     ROW  7
  0.46126846E-11-0.47733273E-07 0.51127476E-06 0.78872145E-08-0.80045644E-05
 -0.55717744E-07 0.81536135E-04-0.57459745E-12 0.42170820E-08 0.41246864E-07
     ROW  8
 -0.38768729E-12 0.28008851E-12-0.26698755E-07 0.23454198E-05 0.66517004E-07
  0.81197904E-05-0.57459743E-12 0.57620793E-04-0.49843735E-05-0.19056034E-05
     ROW  9
  0.11357779E-14-0.45453699E-12-0.65576021E-14-0.19104522E-07-0.21249097E-06
  0.33410430E-07 0.42170820E-08-0.49843735E-05 0.42002135E-04 0.69989816E-08
     ROW 10
  0.11789584E-15-0.44494239E-11-0.16693754E-12-0.24645147E-08-0.20783491E-05
  0.49133313E-07 0.41246864E-07-0.19056034E-05 0.69989816E-08 0.42135790E-04
 eigenphases
  0.4020998E-04  0.4206874E-04  0.5675715E-04  0.7940276E-04  0.8358379E-04
  0.1223064E-03  0.1800344E-03  0.3165494E-03  0.5848745E-03  0.3876696E-02
 eigenphase sum 0.538248E-02  scattering length=  -0.06278
 eps+pi 0.314698E+01  eps+2*pi 0.628857E+01

Iter =   1 c.s. =      0.00845635 (a.u)  rmsk=     0.00039419
 End of this energy Thu Jan 25 21:15:12 2001
 delt cpu =    37.6  tot cpu =    46.5  tot wall =    50.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0129  in      4 regions
Iter =   1 c.s. =      0.04857312 (a.u)  rmsk=     0.00211292
     REAL PART -  Final k matrix
     ROW  1
  0.20821648E-01 0.65462865E-04 0.10937814E-03-0.30165459E-05 0.14862130E-08
 -0.19352533E-08 0.22494800E-09-0.45931457E-10 0.34225014E-12 0.21434584E-13
     ROW  2
  0.65462865E-04 0.29171444E-02 0.14632355E-03 0.41589401E-05 0.29268892E-04
 -0.28146990E-06-0.50944831E-06 0.13947362E-10-0.24315101E-10-0.23353704E-09
     ROW  3
  0.10937814E-03 0.14632355E-03 0.15775390E-02-0.14542087E-03 0.27300153E-05
 -0.19467432E-04 0.23827417E-05-0.29059525E-06 0.23921263E-10-0.24013547E-10
     ROW  4
 -0.30165460E-05 0.41589401E-05-0.14542087E-03 0.93541364E-03 0.32063428E-04
  0.20539871E-05 0.80988550E-07 0.10612195E-04-0.20441105E-06-0.26774892E-07
     ROW  5
  0.14862136E-08 0.29268892E-04 0.27300153E-05 0.32063428E-04 0.60955305E-03
 -0.35584969E-04-0.38789681E-04 0.69688576E-06-0.92647808E-06-0.90613326E-05
     ROW  6
 -0.19352551E-08-0.28146990E-06-0.19467432E-04 0.20539871E-05-0.35584969E-04
  0.41628163E-03-0.59221631E-06 0.39442416E-04 0.34891185E-06 0.51496086E-06
     ROW  7
  0.22494820E-09-0.50944831E-06 0.23827417E-05 0.80988550E-07-0.38789681E-04
 -0.59221631E-06 0.41335869E-03-0.68022928E-10 0.44254263E-07 0.43284851E-06
     ROW  8
 -0.45931529E-10 0.13947361E-10-0.29059525E-06 0.10612195E-04 0.69688576E-06
  0.39442416E-04-0.68022926E-10 0.29585259E-03-0.24423392E-04-0.93374460E-05
     ROW  9
  0.34225090E-12-0.24315126E-10 0.23921267E-10-0.20441105E-06-0.92647808E-06
  0.34891185E-06 0.44254263E-07-0.24423392E-04 0.21709766E-03 0.75789879E-07
     ROW 10
  0.21434632E-13-0.23353729E-09-0.24013549E-10-0.26774892E-07-0.90613326E-05
  0.51496086E-06 0.43284851E-06-0.93374460E-05 0.75789879E-07 0.21853634E-03
 eigenphases
  0.2086427E-03  0.2181523E-03  0.2918608E-03  0.4034728E-03  0.4247470E-03
  0.6194886E-03  0.9069490E-03  0.1593547E-02  0.2933039E-02  0.2081951E-01
 eigenphase sum 0.284194E-01  scattering length=  -0.14829
 eps+pi 0.317001E+01  eps+2*pi 0.631160E+01

Iter =   1 c.s. =      0.04857312 (a.u)  rmsk=     0.00211292
 End of this energy Thu Jan 25 21:15:53 2001
 delt cpu =    38.9  tot cpu =    85.5  tot wall =    91.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1547  in      5 regions
Iter =   1 c.s. =      0.29576671 (a.u)  rmsk=     0.01048051
     REAL PART -  Final k matrix
     ROW  1
  0.10379826E+00 0.63565520E-03 0.48452770E-03-0.25179954E-04 0.11175122E-06
 -0.62505191E-07 0.55286271E-08-0.26960557E-08 0.35540070E-10-0.51351984E-11
     ROW  2
  0.63565519E-03 0.11757582E-01 0.58435529E-03 0.31716305E-04 0.11503853E-03
 -0.22781924E-05-0.39274384E-05 0.24221559E-09-0.77136441E-09-0.69491703E-08
     ROW  3
  0.48452770E-03 0.58435529E-03 0.63632283E-02-0.57649145E-03 0.21377186E-04
 -0.76361104E-04 0.93274762E-05-0.23201057E-05 0.18444039E-08-0.14813124E-08
     ROW  4
 -0.25179956E-04 0.31716305E-04-0.57649145E-03 0.37319718E-02 0.12688637E-03
  0.16173546E-04 0.57153781E-06 0.41555995E-04-0.15983211E-05-0.22143571E-06
     ROW  5
  0.11175128E-06 0.11503853E-03 0.21377186E-04 0.12688637E-03 0.24528942E-02
 -0.14085447E-03-0.15353284E-03 0.54233283E-05-0.36061800E-05-0.35245074E-04
     ROW  6
 -0.62505349E-07-0.22781924E-05-0.76361104E-04 0.16173546E-04-0.14085447E-03
  0.16767519E-02-0.46056595E-05 0.15607274E-03 0.26978198E-05 0.40346580E-05
     ROW  7
  0.55286421E-08-0.39274385E-05 0.93274762E-05 0.57153781E-06-0.15353284E-03
 -0.46056595E-05 0.16537079E-02-0.40707305E-08 0.34828077E-06 0.34067081E-05
     ROW  8
 -0.26960723E-08 0.24221508E-09-0.23201057E-05 0.41555995E-04 0.54233283E-05
  0.15607274E-03-0.40707305E-08 0.11892918E-02-0.96708959E-04-0.36973544E-04
     ROW  9
  0.35540563E-10-0.77136551E-09 0.18444045E-08-0.15983211E-05-0.36061800E-05
  0.26978198E-05 0.34828077E-06-0.96708959E-04 0.87139360E-03 0.60879343E-06
     ROW 10
 -0.51351990E-11-0.69491802E-08-0.14813127E-08-0.22143572E-06-0.35245074E-04
  0.40346580E-05 0.34067081E-05-0.36973544E-04 0.60879343E-06 0.88270327E-03
 eigenphases
  0.8389362E-03  0.8805471E-03  0.1174233E-02  0.1615506E-02  0.1709405E-02
  0.2490758E-02  0.3622831E-02  0.6423704E-02  0.1181609E-01  0.1034346E+00
 eigenphase sum 0.134007E+00  scattering length=  -0.35163
 eps+pi 0.327560E+01  eps+2*pi 0.641719E+01

Iter =   1 c.s. =      0.29576671 (a.u)  rmsk=     0.01048051
 End of this energy Thu Jan 25 21:16:36 2001
 delt cpu =    40.4  tot cpu =   125.9  tot wall =   134.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      1.36756434 (a.u)  rmsk=     0.05752942
     REAL PART -  Final k matrix
     ROW  1
  0.56962048E+00 0.11603526E-01 0.65037597E-02-0.57908573E-03 0.24175464E-04
 -0.87013041E-05-0.75119413E-07-0.66184688E-06 0.15303435E-07-0.16053518E-07
     ROW  2
  0.11603526E-01 0.65080065E-01 0.39062716E-02 0.33749527E-03 0.72120007E-03
 -0.35816241E-04-0.48137750E-04-0.15220554E-06-0.57147487E-07-0.42269174E-06
     ROW  3
  0.65037597E-02 0.39062716E-02 0.33662638E-01-0.31691918E-02 0.25222740E-03
 -0.41132486E-03 0.47758870E-04-0.29478188E-04 0.25870308E-06-0.18778658E-06
     ROW  4
 -0.57908573E-03 0.33749527E-03-0.31691918E-02 0.18648422E-01 0.64789635E-03
  0.18749994E-03 0.24958291E-05 0.20986562E-03-0.17007845E-04-0.30804836E-05
     ROW  5
  0.24175465E-04 0.72120006E-03 0.25222740E-03 0.64789635E-03 0.12419447E-01
 -0.70938166E-03-0.77228312E-03 0.58326897E-04-0.18230331E-04-0.17522045E-03
     ROW  6
 -0.87013044E-05-0.35816241E-04-0.41132486E-03 0.18749994E-03-0.70938166E-03
  0.84755087E-02-0.48543156E-04 0.78092328E-03 0.27975929E-04 0.45082434E-04
     ROW  7
 -0.75119398E-07-0.48137750E-04 0.47758870E-04 0.24958291E-05-0.77228312E-03
 -0.48543156E-04 0.82132661E-02-0.49502922E-06 0.39800299E-05 0.38959409E-04
     ROW  8
 -0.66184691E-06-0.15220554E-06-0.29478188E-04 0.20986562E-03 0.58326897E-04
  0.78092328E-03-0.49502922E-06 0.59630502E-02-0.48247963E-03-0.18447985E-03
     ROW  9
  0.15303435E-07-0.57147497E-07 0.25870309E-06-0.17007845E-04-0.18230331E-04
  0.27975929E-04 0.39800299E-05-0.48247963E-03 0.43276027E-02 0.75480418E-05
     ROW 10
 -0.16053519E-07-0.42269182E-06-0.18778658E-06-0.30804836E-05-0.17522045E-03
  0.45082434E-04 0.38959409E-04-0.18447985E-03 0.75480418E-05 0.44532175E-02
 eigenphases
  0.4173320E-02  0.4435753E-02  0.5892097E-02  0.8027873E-02  0.8629445E-02
  0.1259051E-01  0.1806139E-01  0.3379910E-01  0.6517685E-01  0.5180451E+00
 eigenphase sum 0.678831E+00  scattering length=  -0.94100
 eps+pi 0.382042E+01  eps+2*pi 0.696202E+01

Iter =   1 c.s. =      1.36756434 (a.u)  rmsk=     0.05752942
 End of this energy Thu Jan 25 21:17:20 2001
 delt cpu =    41.9  tot cpu =   167.7  tot wall =   178.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      1.13193612 (a.u)  rmsk=     0.08151401
     REAL PART -  Final k matrix
     ROW  1
  0.79698394E+00 0.26339538E-01 0.14517309E-01-0.14703616E-02 0.16213115E-03
 -0.61875748E-04-0.29732712E-05-0.57845748E-05 0.17549646E-06-0.22049898E-06
     ROW  2
  0.26339538E-01 0.13621549E+00 0.11532651E-01 0.85714119E-03 0.23110752E-02
 -0.18196432E-03-0.19460398E-03-0.33017260E-05-0.48912529E-06-0.38557287E-05
     ROW  3
  0.14517309E-01 0.11532651E-01 0.74017537E-01-0.82333410E-02 0.87821786E-03
 -0.12023277E-02 0.12378307E-03-0.12342077E-03 0.24005942E-05-0.17821145E-05
     ROW  4
 -0.14703616E-02 0.85714119E-03-0.82333410E-02 0.38356023E-01 0.14729039E-02
  0.60811896E-03-0.70124152E-05 0.51890749E-03-0.53979378E-04-0.12063671E-04
     ROW  5
  0.16213115E-03 0.23110752E-02 0.87821786E-03 0.14729039E-02 0.25449722E-01
 -0.15363902E-02-0.16651779E-02 0.16519098E-03-0.42011059E-04-0.38739504E-03
     ROW  6
 -0.61875748E-04-0.18196432E-03-0.12023277E-02 0.60811896E-03-0.15363902E-02
  0.17188076E-01-0.13153938E-03 0.16185408E-02 0.73414237E-04 0.13094356E-03
     ROW  7
 -0.29732712E-05-0.19460398E-03 0.12378307E-03-0.70124151E-05-0.16651778E-02
 -0.13153938E-03 0.16400216E-01-0.39552824E-05 0.11876757E-04 0.11610957E-03
     ROW  8
 -0.57845748E-05-0.33017260E-05-0.12342077E-03 0.51890749E-03 0.16519098E-03
  0.16185408E-02-0.39552824E-05 0.11975202E-01-0.97546153E-03-0.37307051E-03
     ROW  9
  0.17549647E-06-0.48912531E-06 0.24005942E-05-0.53979378E-04-0.42011059E-04
  0.73414237E-04 0.11876757E-04-0.97546153E-03 0.86093963E-02 0.24230724E-04
     ROW 10
 -0.22049899E-06-0.38557288E-05-0.17821145E-05-0.12063671E-04-0.38739504E-03
  0.13094356E-03 0.11610957E-03-0.37307051E-03 0.24230724E-04 0.89655235E-02
 eigenphases
  0.8304232E-02  0.8919622E-02  0.1181650E-01  0.1599811E-01  0.1747371E-01
  0.2575431E-01  0.3664366E-01  0.7363234E-01  0.1362644E+00  0.6737310E+00
 eigenphase sum 0.100854E+01  scattering length=  -1.30899
 eps+pi 0.415013E+01  eps+2*pi 0.729172E+01

Iter =   1 c.s. =      1.13193612 (a.u)  rmsk=     0.08151401
 End of this energy Thu Jan 25 21:18:07 2001
 delt cpu =    43.5  tot cpu =   211.2  tot wall =   225.0

**********************************************************************
Copying results to msce.kmat
**********************************************************************

Thu Jan 25 21:18:07 CST 2001
240.332u 13.538s 4:29.47 94.2% 0+0k 0+79io 0pf+0w

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


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

ScatContSym T1

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


----------------------------------------------------------------------
Vmsce - semiclassical exchange potential construction program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:18:08 2001
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for radial cutoffs (iuanrd) =   62
Unit for input of density (iuden) =   56
Unit for output of fege potential (iufege) =   59
Unit for input of static potential (iustpt) =   57
Unit for input of the polarization potential (iupol) =   64
Form of semiclassical exchange (imsce) =    1
Use modified semiclassical exchange
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 21:18:54 2001
 delt cpu =    42.1  tot cpu =    42.1  tot wall =    46.0
Thu Jan 25 21:18:54 CST 2001
40.185u 2.222s 0:46.11 91.9% 0+0k 1+5io 0pf+0w
Thu Jan 25 21:18:54 CST 2001
40.188u 2.233s 0:46.12 91.9% 0+0k 1+5io 0pf+0w

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

 Begining timer Thu Jan 25 21:18:54 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =T1
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    50
Number of asymptotic solutions on the right (NAsymR) =    12
Number of asymptotic solutions on the left (NAsymL) =    12
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 21:19:05 2001
 delt cpu =    10.2  tot cpu =    10.2  tot wall =    11.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.61412983E+02
 i =  2  lval =   3  stpote =  0.72234347E-11
 i =  3  lval =   3  stpote =  0.72163832E-15
 i =  4  lval =   4  stpote = -0.73155265E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.00119483 (a.u)  rmsk=     0.00012348
     REAL PART -  Final k matrix
     ROW  1
  0.12864032E-02 0.90726630E-04 0.10263355E-05 0.11351799E-04-0.69006975E-07
 -0.86372407E-07 0.44889483E-12 0.11152003E-11-0.11697699E-10 0.18748822E-11
 -0.75201036E-13-0.73149239E-13
     ROW  2
  0.90726629E-04 0.58043150E-03-0.23107105E-04 0.64349614E-06-0.59954277E-05
  0.50135576E-06-0.53822171E-07-0.17692016E-07-0.51327337E-12 0.58613426E-13
 -0.41881732E-11 0.58683758E-12
     ROW  3
  0.10263355E-05-0.23107105E-04 0.31185596E-03 0.10643094E-04 0.19038447E-06
  0.47676821E-07 0.20533618E-11 0.37151223E-05-0.11560895E-07-0.27737050E-07
  0.11886102E-12 0.14694698E-13
     ROW  4
  0.11351799E-04 0.64349614E-06 0.10643094E-04 0.18708138E-03-0.13782028E-04
 -0.11525109E-04 0.72383793E-07 0.98506533E-07-0.28725406E-05 0.45997384E-06
 -0.10908554E-07-0.10687969E-07
     ROW  5
 -0.69006976E-07-0.59954277E-05 0.19038447E-06-0.13782028E-04 0.12007779E-03
 -0.76424031E-07 0.97659563E-05 0.52651039E-05 0.98974383E-07 0.67651480E-08
  0.20303216E-05-0.14215055E-06
     ROW  6
 -0.86372408E-07 0.50135576E-06 0.47676821E-07-0.11525109E-04-0.76424031E-07
  0.11974227E-03-0.88919513E-12 0.10528668E-05 0.65052071E-07-0.62563471E-08
  0.26812586E-12 0.16998776E-05
     ROW  7
  0.44888793E-12-0.53822171E-07 0.20533623E-11 0.72383793E-07 0.97659563E-05
 -0.88919511E-12 0.81520233E-04-0.19370289E-07-0.18530794E-05 0.15887382E-12
  0.55094550E-07 0.12794816E-08
     ROW  8
  0.11152018E-11-0.17692016E-07 0.37151223E-05 0.98506533E-07 0.52651039E-05
  0.10528668E-05-0.19370289E-07 0.81762308E-04-0.39527548E-05-0.56965258E-05
  0.39161940E-07 0.10960876E-07
     ROW  9
 -0.11697795E-10-0.51327445E-12-0.11560895E-07-0.28725406E-05 0.98974383E-07
  0.65052071E-07-0.18530794E-05-0.39527548E-05 0.57703523E-04-0.39742212E-07
  0.43872509E-05 0.34905569E-05
     ROW 10
  0.18748974E-11 0.58614366E-13-0.27737050E-07 0.45997384E-06 0.67651480E-08
 -0.62563471E-08 0.15887381E-12-0.56965258E-05-0.39742212E-07 0.57519792E-04
 -0.24089091E-12-0.40690581E-06
     ROW 11
 -0.75202522E-13-0.41881956E-11 0.11886110E-12-0.10908554E-07 0.20303216E-05
  0.26812586E-12 0.55094550E-07 0.39161940E-07 0.43872509E-05-0.24089090E-12
  0.42121092E-04-0.17111726E-07
     ROW 12
 -0.73150687E-13 0.58684071E-12 0.14694641E-13-0.10687969E-07-0.14215055E-06
  0.16998776E-05 0.12794816E-08 0.10960876E-07 0.34905569E-05-0.40690581E-06
 -0.17111726E-07 0.42090706E-04
 eigenphases
  0.4020268E-04  0.4206511E-04  0.5590631E-04  0.5903217E-04  0.7901881E-04
  0.8311031E-04  0.1167504E-03  0.1216681E-03  0.1906889E-03  0.3107764E-03
  0.5710944E-03  0.1297995E-02
 eigenphase sum 0.296831E-02  scattering length=  -0.03462
 eps+pi 0.314456E+01  eps+2*pi 0.628615E+01

Iter =   1 c.s. =      0.00119483 (a.u)  rmsk=     0.00012348
 End of this energy Thu Jan 25 21:20:33 2001
 delt cpu =    81.8  tot cpu =    92.0  tot wall =    99.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0129  in      4 regions
Iter =   1 c.s. =      0.00608134 (a.u)  rmsk=     0.00062290
     REAL PART -  Final k matrix
     ROW  1
  0.65023451E-02 0.44031044E-03 0.10783253E-04 0.54197308E-04-0.74567386E-06
 -0.91670726E-06-0.13912620E-09 0.12302621E-09-0.63220435E-09 0.99747625E-10
 -0.93749154E-11-0.89235191E-11
     ROW  2
  0.44031044E-03 0.29067987E-02-0.11174521E-03 0.68182524E-05-0.28204626E-04
  0.23574537E-05-0.57488468E-06-0.19121876E-06-0.80703588E-10 0.38933814E-10
 -0.22021603E-09 0.30347661E-10
     ROW  3
  0.10783253E-04-0.11174521E-03 0.15645353E-02 0.51413477E-04 0.20092081E-05
  0.49901986E-06 0.26705255E-09 0.17315754E-04-0.12582894E-06-0.29965650E-06
  0.14347733E-10-0.26083443E-11
     ROW  4
  0.54197308E-04 0.68182524E-05 0.51413477E-04 0.94483442E-03-0.66746919E-04
 -0.55816220E-04 0.75903713E-06 0.10373820E-05-0.12997275E-04 0.20811358E-05
 -0.11753126E-06-0.11486241E-06
     ROW  5
 -0.74567386E-06-0.28204626E-04 0.20092081E-05-0.66746919E-04 0.60880901E-03
 -0.80885262E-06 0.47325208E-04 0.25514410E-04 0.10390738E-05 0.69849230E-07
  0.88519692E-05-0.61971980E-06
     ROW  6
 -0.91670726E-06 0.23574537E-05 0.49901986E-06-0.55816220E-04-0.80885262E-06
  0.60523009E-03-0.10821923E-09 0.51020352E-05 0.68386000E-06-0.66044843E-07
  0.26642179E-10 0.74111976E-05
     ROW  7
 -0.13912625E-09-0.57488468E-06 0.26705252E-09 0.75903713E-06 0.47325208E-04
 -0.10821922E-09 0.41319024E-03-0.20468690E-06-0.90013711E-05 0.18840355E-10
  0.57782586E-06 0.13155007E-07
     ROW  8
  0.12302622E-09-0.19121876E-06 0.17315754E-04 0.10373820E-05 0.25514410E-04
  0.51020352E-05-0.20468690E-06 0.41577051E-03-0.19200737E-04-0.27671186E-04
  0.41024124E-06 0.11454219E-06
     ROW  9
 -0.63220489E-09-0.80703594E-10-0.12582894E-06-0.12997275E-04 0.10390738E-05
  0.68386000E-06-0.90013711E-05-0.19200737E-04 0.29673761E-03-0.42514833E-06
  0.21497558E-04 0.17103752E-04
     ROW 10
  0.99747712E-10 0.38933818E-10-0.29965650E-06 0.20811358E-05 0.69849230E-07
 -0.66044843E-07 0.18840354E-10-0.27671186E-04-0.42514833E-06 0.29476846E-03
 -0.27841711E-10-0.19938508E-05
     ROW 11
 -0.93749309E-11-0.22021626E-09 0.14347734E-10-0.11753126E-06 0.88519692E-05
  0.26642178E-10 0.57782586E-06 0.41024124E-06 0.21497558E-04-0.27841711E-10
  0.21837870E-03-0.18365749E-06
     ROW 12
 -0.89235348E-11 0.30347692E-10-0.26083450E-11-0.11486241E-06-0.61971980E-06
  0.74111976E-05 0.13155007E-07 0.11454219E-06 0.17103752E-04-0.19938508E-05
 -0.18365749E-06 0.21805111E-03
 eigenphases
  0.2090605E-03  0.2181484E-03  0.2871147E-03  0.3031559E-03  0.4016522E-03
  0.4221583E-03  0.5913046E-03  0.6160548E-03  0.9616397E-03  0.1559422E-02
  0.2863712E-02  0.6555923E-02
 eigenphase sum 0.149893E-01  scattering length=  -0.07820
 eps+pi 0.315658E+01  eps+2*pi 0.629817E+01

Iter =   1 c.s. =      0.00608134 (a.u)  rmsk=     0.00062290
 End of this energy Thu Jan 25 21:22:06 2001
 delt cpu =    84.8  tot cpu =   176.8  tot wall =   192.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1547  in      5 regions
Iter =   1 c.s. =      0.02662231 (a.u)  rmsk=     0.00260737
     REAL PART -  Final k matrix
     ROW  1
  0.27554590E-01 0.18504508E-02 0.84212924E-04 0.21516139E-03-0.61788843E-05
 -0.70669830E-05-0.12495652E-07 0.63646087E-08-0.18892328E-07 0.28082403E-08
 -0.56697500E-09-0.49507130E-09
     ROW  2
  0.18504508E-02 0.11680656E-01-0.44543436E-03 0.54111123E-04-0.11088259E-03
  0.91980643E-05-0.44451902E-05-0.15472772E-05-0.50968138E-08 0.29023297E-08
 -0.65997411E-08 0.84692023E-09
     ROW  3
  0.84212925E-04-0.44543436E-03 0.62584830E-02 0.20378922E-03 0.15729333E-04
  0.37845075E-05 0.16245718E-07 0.67889345E-04-0.10043084E-05-0.23251782E-05
  0.84389646E-09-0.24492289E-09
     ROW  4
  0.21516139E-03 0.54111123E-04 0.20378922E-03 0.38059307E-02-0.26423170E-03
 -0.22093804E-03 0.58264670E-05 0.80917666E-05-0.50899330E-04 0.81448735E-05
 -0.94344079E-06-0.91336610E-06
     ROW  5
 -0.61788848E-05-0.11088259E-03 0.15729333E-04-0.26423170E-03 0.24471695E-02
 -0.62226273E-05 0.18731248E-03 0.10098863E-03 0.81475939E-05 0.51408026E-06
  0.34432398E-04-0.24083470E-05
     ROW  6
 -0.70669835E-05 0.91980643E-05 0.37845075E-05-0.22093804E-03-0.62226273E-05
  0.24188221E-02-0.64340795E-08 0.20188449E-04 0.53882706E-05-0.52825440E-06
  0.15011050E-08 0.28823596E-04
     ROW  7
 -0.12495665E-07-0.44451903E-05 0.16245719E-07 0.58264670E-05 0.18731248E-03
 -0.64340795E-08 0.16524142E-02-0.15571197E-05-0.35613263E-04 0.10973060E-08
  0.45380452E-05 0.95795472E-07
     ROW  8
  0.63646113E-08-0.15472773E-05 0.67889345E-04 0.80917666E-05 0.10098863E-03
  0.20188449E-04-0.15571197E-05 0.16726920E-02-0.75975120E-04-0.10949060E-03
  0.32081759E-05 0.88780623E-06
     ROW  9
 -0.18892369E-07-0.50968161E-08-0.10043085E-05-0.50899330E-04 0.81475939E-05
  0.53882706E-05-0.35613263E-04-0.75975120E-04 0.11962112E-02-0.33238536E-05
  0.85127126E-04 0.67728364E-04
     ROW 10
  0.28082464E-08 0.29023315E-08-0.23251782E-05 0.81448735E-05 0.51408026E-06
 -0.52825440E-06 0.10973059E-08-0.10949060E-03-0.33238536E-05 0.11807106E-02
 -0.16662565E-08-0.78959129E-05
     ROW 11
 -0.56697787E-09-0.65997504E-08 0.84389663E-09-0.94344079E-06 0.34432398E-04
  0.15011050E-08 0.45380452E-05 0.32081759E-05 0.85127126E-04-0.16662565E-08
  0.88148027E-03-0.14283340E-05
     ROW 12
 -0.49507390E-09 0.84692141E-09-0.24492300E-09-0.91336610E-06-0.24083470E-05
  0.28823596E-04 0.95795472E-07 0.88780623E-06 0.67728364E-04-0.78959129E-05
 -0.14283340E-05 0.87889066E-03
 eigenphases
  0.8438423E-03  0.8805291E-03  0.1151013E-02  0.1221279E-02  0.1608103E-02
  0.1697048E-02  0.2365946E-02  0.2474585E-02  0.3870069E-02  0.6237834E-02
  0.1150764E-01  0.2776241E-01
 eigenphase sum 0.616203E-01  scattering length=  -0.16092
 eps+pi 0.320321E+01  eps+2*pi 0.634481E+01

Iter =   1 c.s. =      0.02662231 (a.u)  rmsk=     0.00260737
 End of this energy Thu Jan 25 21:23:39 2001
 delt cpu =    88.2  tot cpu =   265.0  tot wall =   285.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      0.20043049 (a.u)  rmsk=     0.01621001
     REAL PART -  Final k matrix
     ROW  1
  0.17630009E+00 0.17297489E-01 0.11413739E-02 0.19671116E-02-0.14421178E-03
 -0.11731787E-03-0.27178688E-05 0.43202927E-06-0.16796807E-05 0.20142710E-06
 -0.13904434E-06-0.81096174E-07
     ROW  2
  0.17297489E-01 0.64475667E-01-0.28284056E-02 0.77286839E-03-0.70188231E-03
  0.46975932E-04-0.55373042E-04-0.23912753E-04-0.82210896E-06 0.45318092E-06
 -0.42557231E-06 0.21263351E-07
     ROW  3
  0.11413739E-02-0.28284056E-02 0.32136050E-01 0.11142150E-02 0.18388989E-03
  0.35902950E-04 0.20479085E-05 0.36060308E-03-0.12644487E-04-0.25234600E-04
  0.10280189E-06-0.47424613E-07
     ROW  4
  0.19671116E-02 0.77286838E-03 0.11142150E-02 0.19505391E-01-0.13625427E-02
 -0.11356504E-02 0.58177636E-04 0.89169237E-04-0.25759620E-03 0.40591009E-04
 -0.11583168E-04-0.10697157E-04
     ROW  5
 -0.14421178E-03-0.70188231E-03 0.18388989E-03-0.13625427E-02 0.12362432E-01
 -0.61824421E-04 0.94166791E-03 0.50812551E-03 0.91411128E-04 0.37070967E-05
  0.17139647E-03-0.11704839E-04
     ROW  6
 -0.11731787E-03 0.46975932E-04 0.35902950E-04-0.11356504E-02-0.61824421E-04
  0.12028452E-01-0.72959451E-06 0.10080334E-03 0.61961681E-04-0.65518975E-05
  0.19270850E-06 0.14287431E-03
     ROW  7
 -0.27178689E-05-0.55373042E-04 0.20479084E-05 0.58177636E-04 0.94166791E-03
 -0.72959450E-06 0.82006396E-02-0.14260154E-04-0.17753972E-03 0.11569842E-06
  0.51320042E-04 0.63009411E-06
     ROW  8
  0.43202928E-06-0.23912753E-04 0.36060308E-03 0.89169236E-04 0.50812551E-03
  0.10080334E-03-0.14260154E-04 0.84273457E-02-0.37990505E-03-0.54734350E-03
  0.35479781E-04 0.93367200E-05
     ROW  9
 -0.16796809E-05-0.82210896E-06-0.12644487E-04-0.25759619E-03 0.91411127E-04
  0.61961680E-04-0.17753972E-03-0.37990505E-03 0.60380181E-02-0.35980859E-04
  0.42514420E-03 0.33825994E-03
     ROW 10
  0.20142713E-06 0.45318093E-06-0.25234600E-04 0.40591009E-04 0.37070968E-05
 -0.65518975E-05 0.11569842E-06-0.54734350E-03-0.35980859E-04 0.58637728E-02
 -0.20711676E-06-0.39502143E-04
     ROW 11
 -0.13904436E-06-0.42557239E-06 0.10280189E-06-0.11583168E-04 0.17139647E-03
  0.19270850E-06 0.51320042E-04 0.35479781E-04 0.42514420E-03-0.20711676E-06
  0.44406114E-02-0.14936478E-04
     ROW 12
 -0.81096189E-07 0.21263361E-07-0.47424614E-07-0.10697157E-04-0.11704839E-04
  0.14287431E-03 0.63009411E-06 0.93367200E-05 0.33825994E-03-0.39502143E-04
 -0.14936478E-04 0.44109640E-02
 eigenphases
  0.4239830E-02  0.4434045E-02  0.5718766E-02  0.6159162E-02  0.7989375E-02
  0.8539606E-02  0.1177525E-01  0.1248013E-01  0.1978573E-01  0.3193958E-01
  0.6208756E-01  0.1770711E+00
 eigenphase sum 0.352220E+00  scattering length=  -0.42872
 eps+pi 0.349381E+01  eps+2*pi 0.663541E+01

Iter =   1 c.s. =      0.20043049 (a.u)  rmsk=     0.01621001
 End of this energy Thu Jan 25 21:25:17 2001
 delt cpu =    91.7  tot cpu =   356.7  tot wall =   383.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      0.36089555 (a.u)  rmsk=     0.03185379
     REAL PART -  Final k matrix
     ROW  1
  0.33791870E+00 0.47922920E-01 0.31359711E-02 0.66688717E-02-0.78030853E-03
 -0.48432143E-03-0.28823153E-04 0.12856548E-05-0.18418292E-04 0.21668996E-05
 -0.21201479E-05-0.11114886E-05
     ROW  2
  0.47922920E-01 0.13599534E+00-0.75932774E-02 0.31160481E-02-0.23104527E-02
  0.81619929E-04-0.22877278E-03-0.11535298E-03-0.97850287E-05 0.47025482E-05
 -0.41877572E-05-0.15818123E-06
     ROW  3
  0.31359711E-02-0.75932774E-02 0.67699578E-01 0.28320192E-02 0.61845625E-03
  0.86017638E-04 0.17447771E-04 0.10121292E-02-0.51456517E-04-0.90362997E-04
  0.93580561E-06-0.58593775E-06
     ROW  4
  0.66688717E-02 0.31160481E-02 0.28320192E-02 0.41166243E-01-0.32071165E-02
 -0.26410818E-02 0.15200027E-03 0.27167827E-03-0.64068560E-03 0.97325349E-04
 -0.42536525E-04-0.37642250E-04
     ROW  5
 -0.78030853E-03-0.23104527E-02 0.61845625E-03-0.32071165E-02 0.25306252E-01
 -0.15505898E-03 0.20278617E-02 0.10975725E-02 0.27405487E-03 0.34661326E-05
  0.38044835E-03-0.24108453E-04
     ROW  6
 -0.48432143E-03 0.81619930E-04 0.86017638E-04-0.26410818E-02-0.15505898E-03
  0.24226817E-01-0.51572664E-05 0.21246047E-03 0.19067474E-03-0.21776035E-04
  0.17676362E-05 0.31301524E-03
     ROW  7
 -0.28823153E-04-0.22877278E-03 0.17447771E-04 0.15200027E-03 0.20278617E-02
 -0.51572664E-05 0.16369867E-01-0.30164886E-04-0.36349820E-03 0.69985603E-06
  0.15096743E-03 0.25958962E-06
     ROW  8
  0.12856548E-05-0.11535298E-03 0.10121292E-02 0.27167827E-03 0.10975725E-02
  0.21246047E-03-0.30164886E-04 0.17034967E-01-0.78559966E-03-0.11307041E-02
  0.10169807E-03 0.24989874E-04
     ROW  9
 -0.18418292E-04-0.97850288E-05-0.51456518E-04-0.64068560E-03 0.27405487E-03
  0.19067474E-03-0.36349820E-03-0.78559966E-03 0.12183077E-01-0.99482353E-04
  0.86236489E-03 0.68619224E-03
     ROW 10
  0.21668996E-05 0.47025482E-05-0.90362997E-04 0.97325349E-04 0.34661326E-05
 -0.21776035E-04 0.69985603E-06-0.11307041E-02-0.99482353E-04 0.11677189E-01
 -0.16889737E-05-0.80520942E-04
     ROW 11
 -0.21201479E-05-0.41877574E-05 0.93580562E-06-0.42536525E-04 0.38044835E-03
  0.17676362E-05 0.15096743E-03 0.10169807E-03 0.86236489E-03-0.16889737E-05
  0.89332941E-02-0.39013134E-04
     ROW 12
 -0.11114886E-05-0.15818122E-06-0.58593776E-06-0.37642250E-04-0.24108453E-04
  0.31301524E-03 0.25958965E-06 0.24989874E-04 0.68619224E-03-0.80520942E-04
 -0.39013134E-04 0.88459360E-02
 eigenphases
  0.8503087E-02  0.8912160E-02  0.1137750E-01  0.1241462E-01  0.1591338E-01
  0.1724169E-01  0.2363312E-01  0.2547211E-01  0.4163168E-01  0.6684000E-01
  0.1257160E+00  0.3356919E+00
 eigenphase sum 0.693347E+00  scattering length=  -0.68539
 eps+pi 0.383494E+01  eps+2*pi 0.697653E+01

Iter =   1 c.s. =      0.36089555 (a.u)  rmsk=     0.03185379
 End of this energy Thu Jan 25 21:26:58 2001
 delt cpu =    95.3  tot cpu =   452.0  tot wall =   484.0

**********************************************************************
Copying results to msce.kmat
**********************************************************************

Thu Jan 25 21:26:58 CST 2001
475.198u 19.528s 8:50.55 93.2% 0+0k 57+220io 43pf+0w

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


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

ScatContSym T2

**********************************************************************
Scat - Run the electron scattering code
**********************************************************************


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


----------------------------------------------------------------------
Vmsce - semiclassical exchange potential construction program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:27:00 2001
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for radial cutoffs (iuanrd) =   62
Unit for input of density (iuden) =   56
Unit for output of fege potential (iufege) =   59
Unit for input of static potential (iustpt) =   57
Unit for input of the polarization potential (iupol) =   64
Form of semiclassical exchange (imsce) =    1
Use modified semiclassical exchange
 Do E =  0.10000000E+00 eV (  0.36749309E-02 AU)
 Do E =  0.50000000E+00 eV (  0.18374655E-01 AU)
 Do E =  0.20000000E+01 eV (  0.73498618E-01 AU)
 Do E =  0.10000000E+02 eV (  0.36749309E+00 AU)
 Do E =  0.20000000E+02 eV (  0.73498618E+00 AU)
 Compute fege potential Thu Jan 25 21:27:44 2001
 delt cpu =    42.0  tot cpu =    42.0  tot wall =    44.0
Thu Jan 25 21:27:44 CST 2001
40.083u 2.245s 0:44.40 95.3% 0+0k 296+5io 7pf+0w
Thu Jan 25 21:27:44 CST 2001
40.086u 2.256s 0:44.42 95.2% 0+0k 296+5io 7pf+0w

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

 Begining timer Thu Jan 25 21:27:44 2001
Unit for atomic geometry (iugeom) =   51
Unit for angular grid information (iuang) =   41
Unit for radial grid information (iugrd) =   54
Unit for input of radial cutoffs (iuanrd) =   62
Unit for input of static potential (iustpt) =   57
Unit for input of polarization potential (iupolt) =   64
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =T2
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =   10
Maximum number of iterations (itmax) =   -1
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Use fixed asymptotic polarization =  0.17500000E+02  au
Number of integration regions used =    10
Number of points per region =    97
Number of partial waves (np) =    60
Number of asymptotic solutions on the right (NAsymR) =    18
Number of asymptotic solutions on the left (NAsymL) =    18
 Number of orthogonality constraints (NOrthUse) =    1

 Maximum l used in usual function (lmaxa) =   20
 Maximum m used in usual function (mmaxa) =   20
 Maxamum l used in expanding static potential (lpotct) =   40
 Maximum l used in exapnding the exchange potential (lmaxab) =   40
 Maximum m used potentials (mmaxab) =   40
 Higest l included in the expansion of the wave function (lnp) =   20
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   14
 Higest l used in the asymptotic potential (lpzb) =   28

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       32       32    0.000116    0.003717
     2        8       40    0.000124    0.004708
     3        8       48    0.000157    0.005963
     4        8       56    0.000199    0.007554
     5        8       64    0.000252    0.009568
     6        8       72    0.000319    0.012119
     7        8       80    0.000404    0.015351
     8        8       88    0.000512    0.019445
     9        8       96    0.000648    0.024630
    10        8      104    0.000821    0.031198
    11        8      112    0.001040    0.039518
    12        8      120    0.001317    0.050056
    13        8      128    0.001669    0.063404
    14        8      136    0.002113    0.080312
    15        8      144    0.002677    0.101729
    16        8      152    0.003391    0.128856
    17        8      160    0.004295    0.163218
    18        8      168    0.005441    0.206743
    19        8      176    0.006891    0.261874
    20        8      184    0.008729    0.331707
    21       64      248    0.010990    1.035052
    22       56      304    0.010990    1.650479
    23        8      312    0.010382    1.733536
    24        8      320    0.008208    1.799196
    25        8      328    0.006490    1.851113
    26        8      336    0.005131    1.892163
    27        8      344    0.004057    1.924620
    28        8      352    0.003208    1.950284
    29        8      360    0.002536    1.970575
    30        8      368    0.002006    1.986620
    31       32      400    0.001811    2.044579
    32        8      408    0.000331    2.047227
    33       32      440    0.001811    2.105186
    34        8      448    0.001932    2.120642
    35        8      456    0.002447    2.140219
    36        8      464    0.003100    2.165017
    37        8      472    0.003926    2.196427
    38        8      480    0.004973    2.236214
    39        8      488    0.006300    2.286611
    40        8      496    0.007979    2.350447
    41        8      504    0.010107    2.431305
    42        8      512    0.012803    2.533726
    43       64      576    0.013657    3.407751
    44       64      640    0.013657    4.281777
    45       64      704    0.013657    5.155802
    46       64      768    0.013657    6.029827
    47       64      832    0.013657    6.903853
    48       64      896    0.013657    7.777878
    49       48      944    0.013657    8.433397
    50        8      952    0.008325    8.500000

 Energy independent setup Thu Jan 25 21:28:00 2001
 delt cpu =    11.5  tot cpu =    11.5  tot wall =    16.0

 Compute solution for E =    0.1000000000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.17500000E+02 au
 stpote at the end of the grid
 i =  1  lval =   6  stpote = -0.61412983E+02
 i =  2  lval =   3  stpote =  0.72234347E-11
 i =  3  lval =   3  stpote =  0.72163832E-15
 i =  4  lval =   4  stpote = -0.73155265E+01
Asymptotic region to R =       267.2024  in      3 regions
Iter =   1 c.s. =      0.21638381 (a.u)  rmsk=     0.00110797
     REAL PART -  Final k matrix
     ROW  1
  0.19434006E-01 0.96882591E-03-0.27316425E-04 0.63558733E-04-0.42144948E-06
 -0.82640535E-06 0.39371956E-10-0.33434912E-10-0.16176967E-09 0.74344397E-10
 -0.11611154E-11-0.17813435E-11 0.25422828E-14 0.33434976E-14 0.59435136E-14
  0.81984016E-18-0.41246719E-15 0.24613908E-15
     ROW  2
  0.96882591E-03 0.39627310E-02-0.28304646E-03 0.29986344E-05-0.22817048E-04
  0.64283048E-05-0.23646795E-06-0.13871070E-06-0.55551165E-11-0.24824096E-11
 -0.37549845E-10 0.13797394E-10 0.32629803E-12 0.18241394E-12-0.11717081E-12
  0.91365041E-15 0.34940393E-15 0.46882471E-15
     ROW  3
 -0.27316425E-04-0.28304646E-03 0.12783710E-02-0.26561758E-04 0.13802151E-05
 -0.11646789E-05 0.93697540E-11 0.10702569E-04-0.34829593E-07-0.11244612E-06
  0.14137379E-11-0.13583372E-11 0.16968477E-14-0.93208050E-11 0.55319115E-11
 -0.55020631E-19-0.38040045E-13-0.97466812E-13
     ROW  4
  0.63558733E-04 0.29986344E-05-0.26561758E-04 0.58441555E-03-0.30254411E-04
 -0.51139254E-04 0.32870117E-06-0.22194392E-06-0.62217520E-05 0.28655315E-05
 -0.26041955E-07-0.41431843E-07-0.23573052E-12 0.12861129E-12-0.14130645E-12
  0.30282378E-15-0.43890586E-11 0.25821337E-11
     ROW  5
 -0.42144948E-06-0.22817048E-04 0.13802151E-05-0.30254411E-04 0.31307416E-03
 -0.61650905E-06 0.24960284E-04 0.16828236E-04 0.25868160E-06 0.59330322E-07
  0.41766484E-05-0.51127634E-06-0.22470350E-07-0.14418974E-07-0.60108783E-09
 -0.85449648E-14 0.16246223E-12-0.51366063E-14
     ROW  6
 -0.82640536E-06 0.64283048E-05-0.11646789E-05-0.51139254E-04-0.61650905E-06
  0.31161385E-03-0.15101340E-10-0.13274277E-04 0.25530779E-06-0.23490217E-06
  0.73679074E-12 0.36297083E-05 0.49521112E-14-0.72911297E-08-0.30361041E-07
  0.63876954E-19 0.16565270E-12-0.15683750E-12
     ROW  7
  0.39371901E-10-0.23646795E-06 0.93697650E-11 0.32870117E-06 0.24960284E-04
 -0.15101342E-10 0.18625738E-03-0.93733577E-07-0.54895663E-05 0.23403397E-11
  0.16130158E-06 0.65397367E-08-0.23806907E-05 0.10911799E-06-0.13783482E-12
 -0.18486460E-07-0.37234487E-08-0.51059267E-10
     ROW  8
 -0.33434995E-10-0.13871070E-06 0.10702569E-04-0.22194392E-06 0.16828236E-04
 -0.13274277E-04-0.93733577E-07 0.18692523E-03-0.37010655E-05-0.17045863E-04
  0.10874952E-06-0.11976042E-06-0.77696248E-12-0.24277397E-05 0.14412841E-05
  0.10227545E-14-0.59124671E-08-0.15078043E-07
     ROW  9
 -0.16177074E-09-0.55551203E-11-0.34829593E-07-0.62217520E-05 0.25868160E-06
  0.25530779E-06-0.54895663E-05-0.37010655E-05 0.12014809E-03-0.19455478E-06
  0.73432252E-05 0.80045665E-05 0.55982401E-07 0.35923282E-07 0.27892330E-07
  0.33129417E-12 0.20501299E-05-0.40206365E-06
     ROW 10
  0.74344892E-10-0.24823725E-11-0.11244612E-06 0.28655315E-05 0.59330322E-07
 -0.23490217E-06 0.23403393E-11-0.17045863E-04-0.19455478E-06 0.11977441E-03
 -0.15470619E-11-0.65058203E-05-0.45548230E-14 0.78067441E-07-0.77195199E-07
 -0.16741913E-16-0.36688357E-13 0.17459536E-05
     ROW 11
 -0.11611330E-11-0.37550206E-10 0.14137447E-11-0.26041955E-07 0.41766484E-05
  0.73679135E-12 0.16130158E-06 0.10874952E-06 0.73432252E-05-0.15470620E-11
  0.81810121E-04-0.55717752E-07-0.68338220E-05-0.43851880E-05 0.62389185E-12
  0.23080226E-07 0.54431087E-07 0.59075597E-08
     ROW 12
 -0.17813707E-11 0.13797527E-10-0.13583406E-11-0.41431843E-07-0.51127634E-06
  0.36297083E-05 0.65397367E-08-0.11976042E-06 0.80045665E-05-0.65058203E-05
 -0.55717752E-07 0.81727333E-04 0.48320655E-12 0.46059024E-12-0.75953675E-05
 -0.58688533E-15 0.40686827E-07-0.55828278E-07
     ROW 13
  0.25423668E-14 0.32630577E-12 0.16967772E-14-0.23573034E-12-0.22470350E-07
  0.49521179E-14-0.23806907E-05-0.77696252E-12 0.55982401E-07-0.45548219E-14
 -0.68338220E-05 0.48320653E-12 0.57633509E-04-0.19816333E-07 0.75680796E-15
  0.46269561E-05 0.20606782E-05-0.12075905E-12
     ROW 14
  0.33436065E-14 0.18241825E-12-0.93208811E-11 0.12861262E-12-0.14418974E-07
 -0.72911298E-08 0.10911799E-06-0.24277397E-05 0.35923282E-07 0.78067441E-07
 -0.43851880E-05 0.46059015E-12-0.19816333E-07 0.57651675E-04-0.77222860E-07
 -0.12844595E-12 0.21327653E-05 0.41325049E-05
     ROW 15
  0.59437171E-14-0.11717358E-12 0.55319567E-11-0.14130493E-12-0.60108783E-09
 -0.30361041E-07-0.13783480E-12 0.14412841E-05 0.27892330E-07-0.77195199E-07
  0.62389179E-12-0.75953675E-05 0.75680799E-15-0.77222860E-07 0.57549107E-04
 -0.53788287E-16-0.21566733E-12-0.35509101E-05
     ROW 16
  0.81982854E-18 0.91370276E-15-0.54985309E-19 0.30281329E-15-0.85452885E-14
  0.63775138E-19-0.18486460E-07 0.10227548E-14 0.33129415E-12-0.16741959E-16
  0.23080226E-07-0.58688530E-15 0.46269561E-05-0.12844594E-12-0.53788379E-16
  0.42002855E-04-0.55546889E-08-0.73834838E-15
     ROW 17
 -0.41248131E-15 0.34942427E-15-0.38040799E-13-0.43890821E-11 0.16246232E-12
  0.16565299E-12-0.37234487E-08-0.59124671E-08 0.20501299E-05-0.36688308E-13
  0.54431087E-07 0.40686827E-07 0.20606782E-05 0.21327653E-05-0.21566732E-12
 -0.55546889E-08 0.42129476E-04-0.28525919E-07
     ROW 18
  0.24614750E-15 0.46885108E-15-0.97468741E-13 0.25821475E-11-0.51367860E-14
 -0.15683758E-12-0.51059267E-10-0.15078043E-07-0.40206365E-06 0.17459536E-05
  0.59075597E-08-0.55828278E-07-0.12075904E-12 0.41325049E-05-0.35509101E-05
 -0.73834862E-15-0.28525919E-07 0.42089125E-04
 eigenphases
  0.3995376E-04  0.4052961E-04  0.4197636E-04  0.5549585E-04  0.5699618E-04
  0.5891475E-04  0.8060403E-04  0.8378776E-04  0.1158098E-03  0.1231778E-03
  0.1808782E-03  0.1889494E-03  0.3003116E-03  0.3202066E-03  0.5956857E-03
  0.1249701E-02  0.3932146E-02  0.1949229E-01
 eigenphase sum 0.269574E-01  scattering length=  -0.31452
 eps+pi 0.316855E+01  eps+2*pi 0.631014E+01

Iter =   1 c.s. =      0.21638381 (a.u)  rmsk=     0.00110797
 End of this energy Thu Jan 25 21:30:12 2001
 delt cpu =   114.0  tot cpu =   125.5  tot wall =   148.0

 Compute solution for E =    0.5000000000 eV
Asymptotic region to R =       193.0129  in      4 regions
Iter =   1 c.s. =      0.24770908 (a.u)  rmsk=     0.00265218
     REAL PART -  Final k matrix
     ROW  1
  0.41562720E-01 0.16411634E-02-0.17703634E-03 0.31451036E-03-0.46486120E-05
 -0.89182217E-05 0.46597432E-09-0.55817227E-08-0.81350886E-08 0.37980307E-08
 -0.13114190E-09-0.19152676E-09 0.68525357E-12 0.94206956E-12 0.14338518E-11
  0.55117563E-15-0.12138087E-12 0.75014557E-13
     ROW  2
  0.16411634E-02 0.21983386E-01-0.14620873E-02 0.34012282E-04-0.10945972E-03
  0.30827189E-04-0.25017326E-05-0.15277911E-05-0.61421796E-09 0.10276845E-08
 -0.19351614E-08 0.70336412E-09 0.38692375E-10 0.22631303E-10-0.14480497E-10
  0.27666443E-12 0.10516892E-12 0.16250758E-12
     ROW  3
 -0.17703634E-03-0.14620873E-02 0.64176582E-02-0.12897820E-03 0.14765286E-04
 -0.12310565E-04 0.43746716E-08 0.51095937E-04-0.36628019E-06-0.11964811E-05
  0.28539390E-09-0.19078326E-09-0.16805148E-11-0.50384439E-09 0.30048122E-09
 -0.93140293E-15-0.45991234E-11-0.11953371E-10
     ROW  4
  0.31451036E-03 0.34012282E-04-0.12897820E-03 0.29492486E-02-0.14632943E-03
 -0.24733037E-03 0.34485250E-05-0.23471093E-05-0.29270187E-04 0.13481322E-04
 -0.28147914E-06-0.44701449E-06-0.11740030E-10 0.58882068E-10 0.44113311E-10
 -0.35635141E-12-0.23032608E-09 0.13572196E-09
     ROW  5
 -0.46486122E-05-0.10945972E-03 0.14765286E-04-0.14632943E-03 0.15775392E-02
 -0.65212436E-05 0.12057661E-03 0.81295292E-04 0.27299964E-05 0.61456130E-06
  0.19467432E-04-0.23830013E-05-0.24457234E-06-0.15693866E-06-0.58013006E-08
 -0.21445476E-10 0.18144462E-10-0.12100843E-10
     ROW  6
 -0.89182220E-05 0.30827189E-04-0.12310565E-04-0.24733037E-03-0.65212436E-05
  0.15620251E-02-0.20119350E-08-0.64124622E-04 0.27061736E-05-0.24768417E-05
  0.34351489E-10 0.16917954E-04 0.24535858E-11-0.77884382E-07-0.32870267E-06
  0.59522451E-15 0.30653942E-10-0.16899687E-10
     ROW  7
  0.46597105E-09-0.25017326E-05 0.43746720E-08 0.34485250E-05 0.12057661E-03
 -0.20119349E-08 0.93607668E-03-0.98346309E-06-0.26585590E-04 0.31220823E-09
  0.17030762E-05 0.67153469E-07-0.10771727E-04 0.49363274E-06-0.20081202E-10
 -0.19775763E-06-0.40167329E-07-0.47996723E-09
     ROW  8
 -0.55817285E-08-0.15277911E-05 0.51095937E-04-0.23471093E-05 0.81295292E-04
 -0.64124622E-04-0.98346309E-06 0.94318352E-03-0.17924030E-04-0.82553048E-04
  0.11482218E-05-0.12621796E-05-0.86853574E-10-0.10984671E-04 0.65213926E-05
  0.39304903E-12-0.63475631E-07-0.16214300E-06
     ROW  9
 -0.81350973E-08-0.61421810E-09-0.36628019E-06-0.29270187E-04 0.27299964E-05
  0.27061736E-05-0.26585590E-04-0.17924030E-04 0.60955306E-03-0.20717257E-05
  0.35584969E-04 0.38789948E-04 0.58651676E-06 0.37635940E-06 0.29068668E-06
  0.38027385E-10 0.89383099E-05-0.17529679E-05
     ROW 10
  0.37980349E-08 0.10276853E-08-0.11964811E-05 0.13481322E-04 0.61456130E-06
 -0.24768417E-05 0.31220822E-09-0.82553048E-04-0.20717257E-05 0.60557859E-03
 -0.18733459E-09-0.31526811E-04-0.13676789E-11 0.82089921E-06-0.80960615E-06
 -0.32380245E-15-0.15334004E-10 0.76121450E-05
     ROW 11
 -0.13114218E-09-0.19351632E-08 0.28539396E-09-0.28147914E-06 0.19467432E-04
  0.34351494E-10 0.17030762E-05 0.11482218E-05 0.35584969E-04-0.18733458E-09
  0.41628163E-03-0.59221878E-06-0.33195739E-04-0.21301339E-04 0.74615790E-10
  0.24087752E-06 0.57022165E-06 0.61233138E-07
     ROW 12
 -0.19152718E-09 0.70336475E-09-0.19078329E-09-0.44701449E-06-0.23830013E-05
  0.16917954E-04 0.67153469E-07-0.12621796E-05 0.38789948E-04-0.31526811E-04
 -0.59221878E-06 0.41540033E-03 0.57248485E-10 0.55767517E-10-0.36894889E-04
 -0.16331283E-12 0.42697238E-06-0.58473506E-06
     ROW 13
  0.68525662E-12 0.38692434E-10-0.16805161E-11-0.11740029E-10-0.24457234E-06
  0.24535855E-11-0.10771727E-04-0.86853567E-10 0.58651676E-06-0.13676787E-11
 -0.33195739E-04 0.57248483E-10 0.29598814E-03-0.21123383E-06 0.32034540E-12
  0.22672058E-04 0.10097308E-04-0.13918562E-10
     ROW 14
  0.94207355E-12 0.22631337E-10-0.50384482E-09 0.58882075E-10-0.15693866E-06
 -0.77884382E-07 0.49363274E-06-0.10984671E-04 0.37635940E-06 0.82089921E-06
 -0.21301339E-04 0.55767512E-10-0.21123383E-06 0.29618177E-03-0.82786476E-06
 -0.14797490E-10 0.10450539E-04 0.20249308E-04
     ROW 15
  0.14338581E-11-0.14480519E-10 0.30048148E-09 0.44113318E-10-0.58013006E-08
 -0.32870267E-06-0.20081200E-10 0.65213926E-05 0.29068669E-06-0.80960615E-06
  0.74615786E-10-0.36894889E-04 0.32034540E-12-0.82786476E-06 0.29508375E-03
 -0.20366025E-15-0.24992780E-10-0.17399446E-04
     ROW 16
  0.55117482E-15 0.27666491E-12-0.93140416E-15-0.35635162E-12-0.21445480E-10
  0.59522444E-15-0.19775763E-06 0.39304899E-12 0.38027383E-10-0.32380249E-15
  0.24087752E-06-0.16331282E-12 0.22672058E-04-0.14797489E-10-0.20365986E-15
  0.21710526E-03-0.59423243E-07 0.27011864E-13
     ROW 17
 -0.12138074E-12 0.10516909E-12-0.45991309E-11-0.23032632E-09 0.18144463E-10
  0.30653945E-10-0.40167329E-07-0.63475631E-07 0.89383099E-05-0.15334001E-10
  0.57022165E-06 0.42697238E-06 0.10097308E-04 0.10450539E-04-0.24992779E-10
 -0.59423243E-07 0.21846855E-03-0.30687586E-06
     ROW 18
  0.75015275E-13 0.16250809E-12-0.11953392E-10 0.13572210E-09-0.12100845E-10
 -0.16899687E-10-0.47996723E-09-0.16214300E-06-0.17529679E-05 0.76121450E-05
  0.61233138E-07-0.58473506E-06-0.13918561E-10 0.20249308E-04-0.17399446E-04
  0.27011864E-13-0.30687586E-06 0.21803483E-03
 eigenphases
  0.2076617E-03  0.2102797E-03  0.2177439E-03  0.2851804E-03  0.2930626E-03
  0.3024837E-03  0.4102523E-03  0.4258622E-03  0.5865458E-03  0.6240524E-03
  0.9114301E-03  0.9524743E-03  0.1508662E-02  0.1611823E-02  0.2999762E-02
  0.6286607E-02  0.2197754E-01  0.4168030E-01
 eigenphase sum 0.814917E-01  scattering length=  -0.42604
 eps+pi 0.322308E+01  eps+2*pi 0.636468E+01

Iter =   1 c.s. =      0.24770908 (a.u)  rmsk=     0.00265218
 End of this energy Thu Jan 25 21:32:18 2001
 delt cpu =   119.9  tot cpu =   245.4  tot wall =   274.0

 Compute solution for E =    2.0000000000 eV
Asymptotic region to R =       139.1547  in      5 regions
Iter =   1 c.s. =      0.63617175 (a.u)  rmsk=     0.00854673
     REAL PART -  Final k matrix
     ROW  1
 -0.82499612E-01-0.22744235E-01 0.87319395E-03 0.14738770E-02-0.31483284E-04
 -0.86663400E-04 0.29252995E-06 0.32957820E-06-0.26628676E-06 0.11990778E-06
 -0.78420326E-08-0.12115988E-07 0.61969991E-10 0.10381998E-09 0.16160120E-09
 -0.92027167E-13-0.24853099E-10 0.15891297E-10
     ROW  2
 -0.22744235E-01 0.12105618E+00-0.89314566E-02 0.40233871E-03-0.49733622E-03
  0.13768482E-03-0.21139126E-04-0.15678355E-04-0.58169414E-07 0.12327133E-06
 -0.64109885E-07 0.21390731E-07 0.23156822E-08 0.16485942E-08-0.10278182E-08
  0.29747607E-10 0.10476436E-10 0.29520504E-10
     ROW  3
  0.87319400E-03-0.89314565E-02 0.26910452E-01-0.55134092E-03 0.12610369E-03
 -0.98916321E-04 0.39073296E-06 0.20279393E-03-0.27095755E-05-0.93175485E-05
  0.20616665E-07-0.11729636E-07-0.30749476E-09-0.15075226E-07 0.91490076E-08
 -0.95879633E-12-0.24530359E-09-0.67737524E-09
     ROW  4
  0.14738769E-02 0.40233871E-03-0.55134091E-03 0.12027762E-01-0.58480731E-03
 -0.98740152E-03 0.26313204E-04-0.18503932E-04-0.11513237E-03 0.53056590E-04
 -0.22795882E-05-0.35954805E-05-0.20495435E-09 0.42744717E-08 0.37947927E-08
 -0.49550724E-10-0.68555414E-08 0.40665743E-08
     ROW  5
 -0.31483284E-04-0.49733622E-03 0.12610369E-03-0.58480731E-03 0.63632702E-02
 -0.50740539E-04 0.47800178E-03 0.32244233E-03 0.21374871E-04 0.44706651E-05
  0.76361114E-04-0.93439552E-05-0.19526601E-05-0.12529335E-05-0.23939322E-07
 -0.16227387E-08 0.10412648E-08-0.95558303E-09
     ROW  6
 -0.86663402E-04 0.13768482E-03-0.98916321E-04-0.98740152E-03-0.50740539E-04
  0.62405167E-02-0.12402781E-06-0.25421856E-03 0.21532740E-04-0.19325834E-04
  0.13089511E-08 0.66348127E-04 0.32223944E-09-0.57761553E-06-0.25714097E-05
  0.54089113E-12 0.20395664E-08-0.95969394E-09
     ROW  7
  0.29252995E-06-0.21139128E-04 0.39073299E-06 0.26313205E-04 0.47800178E-03
 -0.12402781E-06 0.37369414E-02-0.73728379E-05-0.10520864E-03 0.18729305E-07
  0.13410396E-04 0.47400924E-06-0.42177478E-04 0.19279781E-05-0.11904938E-08
 -0.15451142E-05-0.32383408E-06-0.17493397E-08
     ROW  8
  0.32957818E-06-0.15678356E-04 0.20279393E-03-0.18503932E-04 0.32244233E-03
 -0.25421856E-03-0.73728379E-05 0.37931795E-02-0.70932687E-04-0.32675706E-03
  0.90422993E-05-0.98732520E-05-0.51240831E-08-0.43015848E-04 0.25542694E-04
  0.44941136E-10-0.50279336E-06-0.12922834E-05
     ROW  9
 -0.26628715E-06-0.58169428E-07-0.27095757E-05-0.11513237E-03 0.21374871E-04
  0.21532740E-04-0.10520864E-03-0.70932687E-04 0.24528954E-02-0.16307066E-04
  0.14085447E-03 0.15354926E-03 0.45644109E-05 0.29287062E-05 0.22182584E-05
  0.22123886E-08 0.34767097E-04-0.68198169E-05
     ROW 10
  0.11990797E-06 0.12327141E-06-0.93175491E-05 0.53056590E-04 0.44706651E-05
 -0.19325835E-04 0.18729304E-07-0.32675706E-03-0.16307066E-04 0.24217461E-02
 -0.11462982E-07-0.12478368E-03-0.15579967E-09 0.64742286E-05-0.63246277E-05
 -0.20622535E-12-0.11278419E-08 0.29608799E-04
     ROW 11
 -0.78420600E-08-0.64110046E-07 0.20616681E-07-0.22795883E-05 0.76361114E-04
  0.13089521E-08 0.13410396E-04 0.90422993E-05 0.14085447E-03-0.11462982E-07
  0.16767519E-02-0.46059460E-05-0.13135478E-03-0.84288914E-04 0.44461553E-08
  0.18580880E-05 0.44600839E-05 0.46031636E-06
     ROW 12
 -0.12116033E-07 0.21390787E-07-0.11729643E-07-0.35954807E-05-0.93439552E-05
  0.66348127E-04 0.47400925E-06-0.98732520E-05 0.15354926E-03-0.12478368E-03
 -0.46059460E-05 0.16698587E-02 0.34264775E-08 0.33035515E-08-0.14598595E-03
 -0.17337966E-10 0.33605695E-05-0.45700588E-05
     ROW 13
  0.61970497E-10 0.23156964E-08-0.30749550E-09-0.20495393E-09-0.19526601E-05
  0.32223951E-09-0.42177478E-04-0.51240832E-08 0.45644109E-05-0.15579966E-09
 -0.13135478E-03 0.34264775E-08 0.11903375E-02-0.16296444E-05 0.34661605E-10
  0.89774731E-04 0.39982182E-04-0.81271850E-09
     ROW 14
  0.10382071E-09 0.16486033E-08-0.15075259E-07 0.42744742E-08-0.12529335E-05
 -0.57761553E-06 0.19279781E-05-0.43015848E-04 0.29287062E-05 0.64742286E-05
 -0.84288914E-04 0.33035514E-08-0.16296444E-05 0.11918316E-02-0.65232607E-05
 -0.87064590E-09 0.41381171E-04 0.80184695E-04
     ROW 15
  0.16160266E-09-0.10278240E-08 0.91490275E-08 0.37947955E-08-0.23939321E-07
 -0.25714097E-05-0.11904938E-08 0.25542694E-04 0.22182584E-05-0.63246277E-05
  0.44461552E-08-0.14598595E-03 0.34661605E-10-0.65232607E-05 0.11832242E-02
  0.46235899E-13-0.15231500E-08-0.68897121E-04
     ROW 16
 -0.92028669E-13 0.29748012E-10-0.95880151E-12-0.49550800E-10-0.16227393E-08
  0.54089186E-12-0.15451142E-05 0.44941138E-10 0.22123886E-08-0.20622539E-12
  0.18580880E-05-0.17337965E-10 0.89774731E-04-0.87064589E-09 0.46235902E-13
  0.87144934E-03-0.45652569E-06 0.31896752E-11
     ROW 17
 -0.24853363E-10 0.10476590E-10-0.24530490E-09-0.68555512E-08 0.10412650E-08
  0.20395669E-08-0.32383408E-06-0.50279336E-06 0.34767097E-04-0.11278418E-08
  0.44600839E-05 0.33605695E-05 0.39982182E-04 0.41381171E-04-0.15231500E-08
 -0.45652569E-06 0.88217545E-03-0.24071759E-05
     ROW 18
  0.15891454E-10 0.29520824E-10-0.67737877E-09 0.40665801E-08-0.95558339E-09
 -0.95969411E-09-0.17493397E-08-0.12922834E-05-0.68198169E-05 0.29608799E-04
  0.46031636E-06-0.45700588E-05-0.81271848E-09 0.80184695E-04-0.68897121E-04
  0.31896752E-11-0.24071759E-05 0.87878358E-03
 eigenphases
 -0.8482956E-01  0.8366560E-03  0.8463701E-03  0.8791997E-03  0.1143430E-02
  0.1179378E-02  0.1217995E-02  0.1649037E-02  0.1714505E-02  0.2344992E-02
  0.2511989E-02  0.3643648E-02  0.3827669E-02  0.6028818E-02  0.6503196E-02
  0.1225108E-01  0.2610102E-01  0.1237599E+00
 eigenphase sum 0.111609E+00  scattering length=  -0.29232
 eps+pi 0.325320E+01  eps+2*pi 0.639479E+01

Iter =   1 c.s. =      0.63617175 (a.u)  rmsk=     0.00854673
 End of this energy Thu Jan 25 21:34:35 2001
 delt cpu =   125.2  tot cpu =   370.6  tot wall =   411.0

 Compute solution for E =   10.0000000000 eV
Asymptotic region to R =        78.8154  in      6 regions
Iter =   1 c.s. =      6.08198416 (a.u)  rmsk=     0.09056015
     REAL PART -  Final k matrix
     ROW  1
 -0.85328113E+00-0.25260770E+00 0.34272727E-01 0.11837550E-01 0.27172444E-03
 -0.20695406E-02 0.53824718E-04 0.11951310E-03-0.29055363E-04 0.90525619E-05
 -0.10768659E-05-0.34333189E-05-0.10167287E-07 0.18471213E-07 0.12783761E-06
 -0.11906564E-08-0.30988758E-07 0.19101608E-07
     ROW  2
 -0.25260771E+00 0.12890559E+01-0.21169947E+00 0.33366925E-01-0.12854762E-01
  0.13342723E-02-0.75769196E-03-0.12753791E-02-0.62813830E-04 0.84015794E-04
 -0.19067324E-04 0.27507994E-06 0.10552798E-05 0.12770550E-05-0.61323089E-06
  0.24021741E-07-0.21405365E-07 0.89498903E-07
     ROW  3
  0.34272728E-01-0.21169947E+00 0.18960151E+00-0.10562972E-01 0.38537251E-02
 -0.14928543E-02 0.12456871E-03 0.19656767E-02-0.21709780E-04-0.17217013E-03
  0.70258728E-05-0.15471939E-05-0.32834587E-06-0.14757148E-05 0.90931427E-06
 -0.59486229E-08-0.24450951E-07-0.13228681E-06
     ROW  4
  0.11837550E-01 0.33366925E-01-0.10562972E-01 0.71300210E-01-0.42333168E-02
 -0.65471947E-02 0.27448664E-03-0.28719561E-03-0.74334378E-03 0.34864109E-03
 -0.36950561E-04-0.55642621E-04 0.14313487E-06 0.69810087E-06 0.60931232E-06
 -0.11370095E-07-0.43283072E-06 0.27285967E-06
     ROW  5
  0.27172447E-03-0.12854762E-01 0.38537251E-02-0.42333168E-02 0.33736253E-01
 -0.59395879E-03 0.26306209E-02 0.18098613E-02 0.25206258E-03 0.27741275E-04
  0.41145863E-03-0.49745517E-04-0.24815237E-04-0.15951622E-04 0.11721700E-05
 -0.22603958E-06 0.12530560E-06-0.16848799E-06
     ROW  6
 -0.20695406E-02 0.13342723E-02-0.14928543E-02-0.65471947E-02-0.59395879E-03
  0.32062418E-01-0.16721294E-04-0.13989608E-02 0.27623185E-03-0.22192416E-03
  0.28857484E-06 0.35537503E-03 0.11552148E-06-0.45492183E-05-0.29214596E-04
  0.17928715E-08 0.30309287E-06-0.11511813E-06
     ROW  7
  0.53824720E-04-0.75769196E-03 0.12456871E-03 0.27448664E-03 0.26306209E-02
 -0.16721294E-04 0.18689972E-01-0.60925380E-04-0.53724386E-03 0.19400911E-05
  0.15547005E-03 0.20313521E-05-0.21256632E-03 0.90557406E-05-0.96625729E-07
 -0.16374130E-04-0.40301511E-05 0.10927097E-06
     ROW  8
  0.11951310E-03-0.12753791E-02 0.19656766E-02-0.28719561E-03 0.18098613E-02
 -0.13989607E-02-0.60925380E-04 0.19371535E-01-0.36232527E-03-0.16781735E-02
  0.10520355E-03-0.11058786E-03-0.68048060E-06-0.21750769E-03 0.12976411E-03
  0.80263494E-08-0.57631065E-05-0.15297868E-04
     ROW  9
 -0.29055364E-04-0.62813831E-04-0.21709780E-04-0.74334377E-03 0.25206258E-03
  0.27623185E-03-0.53724385E-03-0.36232527E-03 0.12419935E-01-0.18598611E-03
  0.70938482E-03 0.77452421E-03 0.49089571E-04 0.31436768E-04 0.21180916E-04
  0.25674539E-06 0.17290855E-03-0.34100365E-04
     ROW 10
  0.90525621E-05 0.84015795E-04-0.17217013E-03 0.34864108E-03 0.27741275E-04
 -0.22192416E-03 0.19400910E-05-0.16781735E-02-0.18598611E-03 0.12073201E-01
 -0.15607634E-05-0.62747092E-03-0.36627152E-07 0.74839359E-04-0.69455602E-04
 -0.56647728E-09-0.15909776E-06 0.14724611E-03
     ROW 11
 -0.10768660E-05-0.19067325E-04 0.70258729E-05-0.36950561E-04 0.41145863E-03
  0.28857484E-06 0.15547005E-03 0.10520355E-03 0.70938482E-03-0.15607634E-05
  0.84755092E-02-0.48618415E-04-0.65724489E-03-0.42174810E-03 0.54314621E-06
  0.18998414E-04 0.49380273E-04 0.39714748E-05
     ROW 12
 -0.34333190E-05 0.27507996E-06-0.15471939E-05-0.55642620E-04-0.49745517E-04
  0.35537502E-03 0.20313522E-05-0.11058786E-03 0.77452421E-03-0.62747092E-03
 -0.48618415E-04 0.84003046E-02 0.41796418E-06 0.40442880E-06-0.72963934E-03
 -0.25959041E-08 0.38467009E-04-0.50376995E-04
     ROW 13
 -0.10167284E-07 0.10552798E-05-0.32834587E-06 0.14313487E-06-0.24815237E-04
  0.11552148E-06-0.21256632E-03-0.68048059E-06 0.49089571E-04-0.36627151E-07
 -0.65724489E-03 0.41796418E-06 0.59735183E-02-0.16313380E-04 0.58605929E-08
  0.44794405E-03 0.19946974E-03-0.92606934E-07
     ROW 14
  0.18471211E-07 0.12770551E-05-0.14757149E-05 0.69810088E-06-0.15951622E-04
 -0.45492183E-05 0.90557406E-05-0.21750769E-03 0.31436768E-04 0.74839359E-04
 -0.42174810E-03 0.40442879E-06-0.16313380E-04 0.59885195E-02-0.73717859E-04
 -0.99566386E-07 0.20648595E-03 0.40052345E-03
     ROW 15
  0.12783762E-06-0.61323092E-06 0.90931436E-06 0.60931232E-06 0.11721700E-05
 -0.29214596E-04-0.96625726E-07 0.12976411E-03 0.21180916E-04-0.69455602E-04
  0.54314620E-06-0.72963934E-03 0.58605929E-08-0.73717859E-04 0.58939556E-02
  0.12023638E-09-0.19988052E-06-0.34382211E-03
     ROW 16
 -0.11906562E-08 0.24021741E-07-0.59486229E-08-0.11370096E-07-0.22603958E-06
  0.17928715E-08-0.16374130E-04 0.80263491E-08 0.25674538E-06-0.56647728E-09
  0.18998414E-04-0.25959040E-08 0.44794405E-03-0.99566386E-07 0.12023638E-09
  0.43279755E-02-0.44292078E-05 0.35088781E-09
     ROW 17
 -0.30988758E-07-0.21405370E-07-0.24450958E-07-0.43283080E-06 0.12530560E-06
  0.30309288E-06-0.40301511E-05-0.57631065E-05 0.17290855E-03-0.15909775E-06
  0.49380273E-04 0.38467009E-04 0.19946974E-03 0.20648595E-03-0.19988052E-06
 -0.44292078E-05 0.44476636E-02-0.26432755E-04
     ROW 18
  0.19101607E-07 0.89498909E-07-0.13228683E-06 0.27285972E-06-0.16848799E-06
 -0.11511813E-06 0.10927097E-06-0.15297868E-04-0.34100365E-04 0.14724611E-03
  0.39714748E-05-0.50376995E-04-0.92606933E-07 0.40052345E-03-0.34382211E-03
  0.35088781E-09-0.26432755E-04 0.44110457E-02
 eigenphases
 -0.7233508E+00  0.4175471E-02  0.4230794E-02  0.4432198E-02  0.5681840E-02
  0.5922256E-02  0.6135625E-02  0.8285834E-02  0.8662520E-02  0.1164826E-01
  0.1273971E-01  0.1820333E-01  0.1948641E-01  0.3054790E-01  0.3440712E-01
  0.7182038E-01  0.1495773E+00  0.9363264E+00
 eigenphase sum 0.608932E+00  scattering length=  -0.81339
 eps+pi 0.375053E+01  eps+2*pi 0.689212E+01

Iter =   1 c.s. =      6.08198416 (a.u)  rmsk=     0.09056015
 End of this energy Thu Jan 25 21:36:52 2001
 delt cpu =   130.6  tot cpu =   501.2  tot wall =   548.0

 Compute solution for E =   20.0000000000 eV
Asymptotic region to R =        66.5265  in      7 regions
Iter =   1 c.s. =      4.81056206 (a.u)  rmsk=     0.21539084
     REAL PART -  Final k matrix
     ROW  1
 -0.16271906E+01 0.31586632E+00-0.12791283E+00 0.10548930E+00-0.18376016E-01
 -0.12162814E-01-0.84792798E-03-0.20803450E-02-0.68735560E-03 0.46816476E-03
 -0.10521719E-03-0.74546972E-04 0.56948640E-05 0.80815156E-05 0.24738275E-06
  0.13930797E-06-0.11020376E-05 0.12837214E-05
     ROW  2
  0.31586630E+00 0.32443623E+01-0.77984661E+00 0.21611813E+00-0.67249642E-01
 -0.57206577E-02-0.39622601E-02-0.97798812E-02-0.11608654E-02 0.11677858E-02
 -0.30834421E-03-0.64082312E-04 0.20384649E-04 0.26519354E-04-0.91289479E-05
  0.59885942E-06-0.15530711E-05 0.30665735E-05
     ROW  3
 -0.12791282E+00-0.77984661E+00 0.47355163E+00-0.68988773E-01 0.24598385E-01
 -0.25907775E-02 0.12927728E-02 0.81328871E-02 0.22947676E-03-0.95270226E-03
  0.12447617E-03 0.23623415E-05-0.83826172E-05-0.20453454E-04 0.11055849E-04
 -0.23730431E-06 0.10028572E-06-0.23744814E-05
     ROW  4
  0.10548930E+00 0.21611813E+00-0.68988773E-01 0.17451461E+00-0.16729729E-01
 -0.19826359E-01 0.53034995E-03-0.17188488E-02-0.26346301E-02 0.13057112E-02
 -0.21642264E-03-0.29022807E-03 0.40607204E-05 0.93456782E-05 0.59915260E-05
 -0.57022154E-07-0.44492019E-05 0.31001555E-05
     ROW  5
 -0.18376015E-01-0.67249642E-01 0.24598385E-01-0.16729729E-01 0.75418221E-01
 -0.17002899E-02 0.68990085E-02 0.51168369E-02 0.89699781E-03-0.46643146E-04
  0.12095665E-02-0.13800035E-03-0.10431237E-03-0.68346626E-04 0.10652037E-04
 -0.21112161E-05 0.11919699E-05-0.21479856E-05
     ROW  6
 -0.12162814E-01-0.57206576E-02-0.25907775E-02-0.19826359E-01-0.17002899E-02
  0.68228028E-01-0.13801656E-03-0.36123233E-02 0.10541080E-02-0.73976262E-03
  0.54968016E-05 0.10235995E-02 0.17336467E-05-0.98951368E-05-0.10991252E-03
  0.63594433E-07 0.33221534E-05-0.10659921E-05
     ROW  7
 -0.84792797E-03-0.39622601E-02 0.12927728E-02 0.53034995E-03 0.68990085E-02
 -0.13801656E-03 0.38423504E-01-0.71904070E-04-0.12217069E-02 0.99718688E-05
  0.50452017E-03-0.73917850E-05-0.52239970E-03 0.17409643E-04-0.49222519E-07
 -0.51730515E-04-0.14642963E-04 0.78815282E-06
     ROW  8
 -0.20803449E-02-0.97798813E-02 0.81328871E-02-0.17188488E-02 0.51168369E-02
 -0.36123233E-02-0.71904070E-04 0.40805005E-01-0.82268213E-03-0.38997210E-02
  0.34714620E-03-0.34489067E-03-0.66755610E-05-0.54045559E-03 0.32593895E-03
  0.11355604E-07-0.19802007E-04-0.54262953E-04
     ROW  9
 -0.68735560E-03-0.11608654E-02 0.22947676E-03-0.26346301E-02 0.89699781E-03
  0.10541079E-02-0.12217069E-02-0.82268213E-03 0.25458518E-01-0.58093221E-03
  0.15366371E-02 0.16867255E-02 0.13903248E-03 0.88431021E-04 0.49808996E-04
  0.19543255E-05 0.38267624E-03-0.76710307E-04
     ROW 10
  0.46816476E-03 0.11677858E-02-0.95270226E-03 0.13057112E-02-0.46643146E-04
 -0.73976262E-03 0.99718688E-05-0.38997210E-02-0.58093221E-03 0.24411619E-01
 -0.15130170E-04-0.13525039E-02-0.30579690E-06 0.23178377E-03-0.20217050E-03
 -0.18503620E-07-0.14451885E-05 0.32582205E-03
     ROW 11
 -0.10521719E-03-0.30834421E-03 0.12447617E-03-0.21642264E-03 0.12095665E-02
  0.54968016E-05 0.50452017E-03 0.34714620E-03 0.15366371E-02-0.15130170E-04
  0.17188127E-01-0.13234807E-03-0.13622073E-02-0.87416654E-03 0.44170302E-05
  0.48804846E-04 0.14177781E-03 0.72622371E-05
     ROW 12
 -0.74546972E-04-0.64082314E-04 0.23623417E-05-0.29022807E-03-0.13800035E-03
  0.10235995E-02-0.73917849E-05-0.34489067E-03 0.16867255E-02-0.13525039E-02
 -0.13234807E-03 0.16973197E-01 0.33763255E-05 0.33132221E-05-0.15068323E-02
  0.45253616E-08 0.11503839E-03-0.14379362E-03
     ROW 13
  0.56948641E-05 0.20384650E-04-0.83826175E-05 0.40607205E-05-0.10431237E-03
  0.17336467E-05-0.52239970E-03-0.66755609E-05 0.13903248E-03-0.30579690E-06
 -0.13622073E-02 0.33763254E-05 0.12000950E-01-0.40125908E-04 0.82548343E-08
  0.90595925E-03 0.40326938E-03-0.66927272E-06
     ROW 14
  0.80815158E-05 0.26519356E-04-0.20453455E-04 0.93456783E-05-0.68346626E-04
 -0.98951368E-05 0.17409643E-04-0.54045559E-03 0.88431021E-04 0.23178377E-03
 -0.87416654E-03 0.33132221E-05-0.40125908E-04 0.12038361E-01-0.21542474E-03
 -0.71556960E-06 0.41765620E-03 0.81286321E-03
     ROW 15
  0.24738268E-06-0.91289484E-05 0.11055849E-04 0.59915260E-05 0.10652037E-04
 -0.10991252E-03-0.49222513E-07 0.32593894E-03 0.49808996E-04-0.20217050E-03
  0.44170302E-05-0.15068323E-02 0.82548343E-08-0.21542474E-03 0.11771705E-01
  0.36312250E-08-0.17361583E-05-0.69572284E-03
     ROW 16
  0.13930798E-06 0.59885951E-06-0.23730434E-06-0.57022150E-07-0.21112161E-05
  0.63594433E-07-0.51730515E-04 0.11355603E-07 0.19543255E-05-0.18503620E-07
  0.48804846E-04 0.45253620E-08 0.90595925E-03-0.71556960E-06 0.36312249E-08
  0.86095701E-02-0.10248606E-04-0.37052800E-08
     ROW 17
 -0.11020377E-05-0.15530713E-05 0.10028576E-06-0.44492021E-05 0.11919699E-05
  0.33221535E-05-0.14642963E-04-0.19802007E-04 0.38267624E-03-0.14451884E-05
  0.14177781E-03 0.11503839E-03 0.40326938E-03 0.41765620E-03-0.17361583E-05
 -0.10248606E-04 0.89508890E-02-0.73924590E-04
     ROW 18
  0.12837215E-05 0.30665739E-05-0.23744815E-05 0.31001557E-05-0.21479856E-05
 -0.10659921E-05 0.78815282E-06-0.54262953E-04-0.76710307E-04 0.32582205E-03
  0.72622371E-05-0.14379362E-03-0.66927272E-06 0.81286321E-03-0.69572284E-03
 -0.37052800E-08-0.73924590E-04 0.88507943E-02
 eigenphases
 -0.1027326E+01  0.8318313E-02  0.8463925E-02  0.8916745E-02  0.1130287E-01
  0.1188455E-01  0.1235705E-01  0.1667476E-01  0.1755163E-01  0.2331689E-01
  0.2615902E-01  0.3703855E-01  0.4075981E-01  0.6277793E-01  0.7579859E-01
  0.1648716E+00  0.2659131E+00  0.1291681E+01
 eigenphase sum 0.105646E+01  scattering length=  -1.45964
 eps+pi 0.419805E+01  eps+2*pi 0.733965E+01

Iter =   1 c.s. =      4.81056206 (a.u)  rmsk=     0.21539084
 End of this energy Thu Jan 25 21:39:19 2001
 delt cpu =   135.7  tot cpu =   636.9  tot wall =   695.0

**********************************************************************
Copying results to msce.kmat
**********************************************************************

Thu Jan 25 21:39:20 CST 2001
648.996u 30.645s 12:20.44 91.7% 0+0k 822+230io 60pf+0w

----------------------------------------------------------------------
xsec - Combined T-matirx program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:39:21 2001
 Unit for k matrices for low ls (exact exchange) (iukmll) =     0
 Unit for k matrices for high ls (fege exchange) (iukmhl) =   72
 Control flag (1 for using iukmhl 2 for iukmll) (icntrl) =    1
 Unit for final k matrices (iukmat) =     0
 Number of partial waves to use from low l (nallu) =    -1
 Number of partial waves to use from high l (nahlu) =    -1
 Print flag (iprnfg) =    0
 Unit for input of full symmetery information (iuins) =   40
 Unit for output of data for plots (iuplt) =   73
 Label for final cross sections (klab) =
 -CH4 total cross section using msce exchange
 Point group from iuins is TD
 From iuins nthd =    1  nphid =    4  nabop =    3
 Found symmetry type (ntypes) =    1  Energy =      0.10000000 eV
 Total cross section =   0.53496537E+01 au    0.47062812E+01 ang^2
 eps =  0.10166049E+00  eps+pi =  0.32432531E+01
 Found symmetry type (ntypes) =    1  Energy =      0.50000000 eV
 Total cross section =   0.39946657E+00 au    0.35142499E+00 ang^2
 eps = -0.48094842E-01  eps+pi =  0.30934978E+01
 Found symmetry type (ntypes) =    1  Energy =      2.00000000 eV
 Total cross section =   0.62958005E+01 au    0.55386402E+01 ang^2
 eps = -0.44989341E+00  eps+pi =  0.26916992E+01
 Found symmetry type (ntypes) =    1  Energy =     10.00000000 eV
 Total cross section =   0.57111977E+01 au    0.50243443E+01 ang^2
 eps = -0.10805511E+01  eps+pi =  0.20610415E+01
 Found symmetry type (ntypes) =    1  Energy =     20.00000000 eV
 Total cross section =   0.35382487E+01 au    0.31127236E+01 ang^2
 eps =  0.21733261E+01  eps+pi =  0.53149188E+01
 Found symmetry type (ntypes) =    2  Energy =      0.10000000 eV
 Total cross section =   0.21705403E-04 au    0.19095018E-04 ang^2
 eps =  0.28606517E-03  eps+pi =  0.31418787E+01
 Found symmetry type (ntypes) =    2  Energy =      0.50000000 eV
 Total cross section =   0.11048580E-03 au    0.97198303E-04 ang^2
 eps =  0.14509739E-02  eps+pi =  0.31430436E+01
 Found symmetry type (ntypes) =    2  Energy =      2.00000000 eV
 Total cross section =   0.44210179E-03 au    0.38893272E-03 ang^2
 eps =  0.58123073E-02  eps+pi =  0.31474050E+01
 Found symmetry type (ntypes) =    2  Energy =     10.00000000 eV
 Total cross section =   0.22192346E-02 au    0.19523398E-02 ang^2
 eps =  0.29106777E-01  eps+pi =  0.31706994E+01
 Found symmetry type (ntypes) =    2  Energy =     20.00000000 eV
 Total cross section =   0.46428744E-02 au    0.40845022E-02 ang^2
 eps =  0.59214289E-01  eps+pi =  0.32008069E+01
 Found symmetry type (ntypes) =    3  Energy =      0.10000000 eV
 Total cross section =   0.84563486E-02 au    0.74393515E-02 ang^2
 eps =  0.53824832E-02  eps+pi =  0.31469751E+01
 Found symmetry type (ntypes) =    3  Energy =      0.50000000 eV
 Total cross section =   0.48573122E-01 au    0.42731508E-01 ang^2
 eps =  0.28419406E-01  eps+pi =  0.31700121E+01
 Found symmetry type (ntypes) =    3  Energy =      2.00000000 eV
 Total cross section =   0.29576671E+00 au    0.26019652E+00 ang^2
 eps =  0.13400666E+00  eps+pi =  0.32755993E+01
 Found symmetry type (ntypes) =    3  Energy =     10.00000000 eV
 Total cross section =   0.13675643E+01 au    0.12030951E+01 ang^2
 eps =  0.67883139E+00  eps+pi =  0.38204240E+01
 Found symmetry type (ntypes) =    3  Energy =     20.00000000 eV
 Total cross section =   0.11319361E+01 au    0.99580458E+00 ang^2
 eps =  0.10085378E+01  eps+pi =  0.41501305E+01
 Found symmetry type (ntypes) =    5  Energy =      0.10000000 eV
 Total cross section =   0.11948334E-02 au    0.10511376E-02 ang^2
 eps =  0.29683089E-02  eps+pi =  0.31445610E+01
 Found symmetry type (ntypes) =    5  Energy =      0.50000000 eV
 Total cross section =   0.60813355E-02 au    0.53499677E-02 ang^2
 eps =  0.14989346E-01  eps+pi =  0.31565820E+01
 Found symmetry type (ntypes) =    5  Energy =      2.00000000 eV
 Total cross section =   0.26622310E-01 au    0.23420596E-01 ang^2
 eps =  0.61620294E-01  eps+pi =  0.32032129E+01
 Found symmetry type (ntypes) =    5  Energy =     10.00000000 eV
 Total cross section =   0.20043049E+00 au    0.17632585E+00 ang^2
 eps =  0.35222017E+00  eps+pi =  0.34938128E+01
 Found symmetry type (ntypes) =    5  Energy =     20.00000000 eV
 Total cross section =   0.36089555E+00 au    0.31749269E+00 ang^2
 eps =  0.69334728E+00  eps+pi =  0.38349399E+01
 Found symmetry type (ntypes) =    8  Energy =      0.10000000 eV
 Total cross section =   0.21638381E+00 au    0.19036055E+00 ang^2
 eps =  0.26957420E-01  eps+pi =  0.31685501E+01
 Found symmetry type (ntypes) =    8  Energy =      0.50000000 eV
 Total cross section =   0.24770908E+00 au    0.21791851E+00 ang^2
 eps =  0.81491726E-01  eps+pi =  0.32230844E+01
 Found symmetry type (ntypes) =    8  Energy =      2.00000000 eV
 Total cross section =   0.63617175E+00 au    0.55966298E+00 ang^2
 eps =  0.11160930E+00  eps+pi =  0.32532020E+01
 Found symmetry type (ntypes) =    8  Energy =     10.00000000 eV
 Total cross section =   0.60819842E+01 au    0.53505384E+01 ang^2
 eps =  0.60893250E+00  eps+pi =  0.37505252E+01
 Found symmetry type (ntypes) =    8  Energy =     20.00000000 eV
 Total cross section =   0.48105621E+01 au    0.42320230E+01 ang^2
 eps =  0.10564598E+01  eps+pi =  0.41980524E+01
 Done with cross section calculation Thu Jan 25 21:39:21 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0
Partial cross sections
A1    1 -1 Cross section  CH4 total cross section using msce exchange
                   5
        0.1000000000        4.7062811964
        0.5000000000        0.3514249880
        2.0000000000        5.5386402454
       10.0000000000        5.0243443017
       20.0000000000        3.1127236197
A1    1 -1 Eigenphase Sum CH4 total cross section using msce exchange
                   5
        0.1000000000        0.1016604880
        0.5000000000       -0.0480948421
        2.0000000000       -0.4498934084
       10.0000000000       -1.0805511063
       20.0000000000       -0.9682665349
A2    1  1 Cross section  CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0000190950
        0.5000000000        0.0000971983
        2.0000000000        0.0003889327
       10.0000000000        0.0019523398
       20.0000000000        0.0040845022
A2    1  1 Eigenphase Sum CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0002860652
        0.5000000000        0.0014509739
        2.0000000000        0.0058123073
       10.0000000000        0.0291067774
       20.0000000000        0.0592142893
E     1  2 Cross section  CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0074393515
        0.5000000000        0.0427315079
        2.0000000000        0.2601965207
       10.0000000000        1.2030951346
       20.0000000000        0.9958045817
E     1  2 Eigenphase Sum CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0053824832
        0.5000000000        0.0284194061
        2.0000000000        0.1340066614
       10.0000000000        0.6788313898
       20.0000000000        1.0085378368
T1    1  3 Cross section  CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0010511376
        0.5000000000        0.0053499677
        2.0000000000        0.0234205956
       10.0000000000        0.1763258500
       20.0000000000        0.3174926921
T1    1  3 Eigenphase Sum CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0029683089
        0.5000000000        0.0149893457
        2.0000000000        0.0616202936
       10.0000000000        0.3522201666
       20.0000000000        0.6933472805
T2    1  3 Cross section  CH4 total cross section using msce exchange
                   5
        0.1000000000        0.1903605529
        0.5000000000        0.2179185136
        2.0000000000        0.5596629805
       10.0000000000        5.3505384039
       20.0000000000        4.2320230370
T2    1  3 Eigenphase Sum CH4 total cross section using msce exchange
                   5
        0.1000000000        0.0269574196
        0.5000000000        0.0814917261
        2.0000000000        0.1116093010
       10.0000000000        0.6089324999
       20.0000000000        1.0564597537

----------------------------------------------------------------------
xsctot - Sum partial cross section
----------------------------------------------------------------------

 Begining timer Thu Jan 25 21:39:21 2001
 Unit for input of partial cross sections (iuplt) =   73
 Unit for output of total cross sections (iupltt) =    0
 Print flag (iprnfg) =    0

 Total Cross Sections

 Energy      Total Cross Section
   0.10000     5.29541
   0.50000     1.10679
   2.00000     7.80867
  10.00000    24.01308
  20.00000    18.75696
Thu Jan 25 21:39:21 CST 2001
3502.814u 171.892s 1:05:47.73 93.0% 0+0k 2849+1312io 333pf+0w