/scratch2/people/lucchese/polyangd/tests/test07.job
 N2, ND Gamess output, polarization potential, static exchange
 In the region of the pi-g shape resonance
Thu Jan 25 16:03:06 CST 2001
0.065u 0.054s 0:00.15 73.3% 0+0k 0+0io 0pf+0w

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

wrkdir = tst155399
Moving to /scratch2/lucchese/tst155399

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


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

 PtGrp 'Dinfh' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   15     # maximum l to be used for wave functions
 LMaxI  30     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  30     # maximum l to be used for potentials
 PrintFlag 0   # no extra printing
 MMax    2     # maximum m to use (-1 means use LMax)
 MMaxI   4     # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax  12.0    # maximum R in inner grid
 EMax  50.0    # EMax, maximum asymptotic energy in eV
  EngForm      # Energy formulas
   0 0
  End
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
 ScatEng  1  3.401425   # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'PG'  # Scattering symmetry
 LMaxK    6    # Maximum l in the K matirx
IterMax  15    # 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/test07.ndg
          using the ndg conversion program
**********************************************************************


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

 Begining timer Thu Jan 25 16:03:07 2001
 Unit which contains output from ND Gamess (iuin) =   50
 Output unit for geometry information (iugeom) =   51
 Output unit for orbital information (iuorb) =   82
 Expansion center is (in atomic units) -
     0.0000000000   0.0000000000   0.0000000000
 Convert G90 output Thu Jan 25 16:03:07 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:03:07 CST 2001
0.096u 0.109s 0:00.25 76.0% 0+0k 2+4io 0pf+0w

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


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

 Begining timer Thu Jan 25 16:03:07 2001
 lmax =   30
 iuout (unit to put out final bs formatted) =   42
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        136       1  1  1  1  1  1  1
 B1G       1         2        120       1 -1 -1  1  1 -1 -1
 B2G       1         3        120      -1  1 -1  1 -1  1 -1
 B3G       1         4        120      -1 -1  1  1 -1 -1  1
 AU        1         5        105       1  1  1 -1 -1 -1 -1
 B1U       1         6        120       1 -1 -1 -1 -1  1  1
 B2U       1         7        120      -1  1 -1 -1  1 -1  1
 B3U       1         8        120      -1 -1  1 -1  1  1 -1
 Generate blms Thu Jan 25 16:03:07 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Thu Jan 25 16:03:07 2001
 lmax =   15
 iuout (unit to put out final bs formatted) =   40
 iumatrep (unit for output of matrix representation of the group    0
 iprnfg =    0
 calculation type (calctp) = table
 representation form (rtype) = real
 Number of redundant theta regions (1 or 2) (nthd) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    4
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 SG        1         1          8       1  1  1  1  1  1  1
 SU        1         2          8       1 -1 -1 -1 -1  1  1
 PU        1         3          8      -1 -1  1 -1  1  1 -1
 PU        2         4          8      -1  1 -1 -1  1 -1  1
 PG        1         5          7      -1  1 -1  1 -1  1 -1
 PG        2         6          7      -1 -1  1  1 -1 -1  1
 DG        1         7          7       1  1  1  1  1  1  1
 DG        2         8          7       1 -1 -1  1  1 -1 -1
 DU        1         9          7       1 -1 -1 -1 -1  1  1
 DU        2        10          7       1  1  1 -1 -1 -1 -1
 FU        1        11          7      -1 -1  1 -1  1  1 -1
 FU        2        12          7      -1  1 -1 -1  1 -1  1
 FG        1        13          6      -1  1 -1  1 -1  1 -1
 FG        2        14          6      -1 -1  1  1 -1 -1  1
 GG        1        15          6       1  1  1  1  1  1  1
 GG        2        16          6       1 -1 -1  1  1 -1 -1
 GU        1        17          6       1 -1 -1 -1 -1  1  1
 GU        2        18          6       1  1  1 -1 -1 -1 -1
 Generate blms Thu Jan 25 16:03:07 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 16:03:08 CST 2001
0.252u 0.216s 0:00.55 83.6% 0+0k 32+4io 0pf+0w

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

Thu Jan 25 16:03:08 CST 2001
0.081u 0.076s 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) =    12.00000
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   30.0
In regions controlled by the wave length (HFacWave) =  120.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV

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

Generated Grid

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

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

 Begining timer Thu Jan 25 16:03:08 2001
Maximum scattering l (lmaxs) =   15
Maximum scattering m (mmaxs) =    2
Maximum numerical integration l (lmaxi) =   30
Maximum numerical integration m (mmaxi) =    4
Minimum l to include in the asymptotic region (lmasym) =   12
Parameter used to determine the cutoff points (pcutar) =  0.10000000E-07
Input unit for full symmetry blms (iuins) =   40
Input unit for abelian sub-group blms (iuini) =   42
Unit for geometry information (iugeom) =   51
Unit for radial grid information (iugrd) =   54
Output unit for angular grid and functions (iuang) =   41
Output unit for angular grid cutoffs (iuanrd) =   62
Print flag (iprnfg) =    0
 Actual value of lmasym found =     15
Number of regions of the same l expansion (NAngReg) =   10
 Point group from iuins is D*H
 From iuins nthd =    2  nphid =    4  nabop =    7

 Number of radial functions in full symmetry
   1 Symmetry type SG    1  Number of radial functions =      8
   2 Symmetry type SU    1  Number of radial functions =      8
   3 Symmetry type PU    1  Number of radial functions =      8
   4 Symmetry type PU    2  Number of radial functions =      8
   5 Symmetry type PG    1  Number of radial functions =      7
   6 Symmetry type PG    2  Number of radial functions =      7
   7 Symmetry type DG    1  Number of radial functions =      7
   8 Symmetry type DG    2  Number of radial functions =      7
   9 Symmetry type DU    1  Number of radial functions =      7
  10 Symmetry type DU    2  Number of radial functions =      7
  11 Symmetry type FU    1  Number of radial functions =      0
  12 Symmetry type FU    2  Number of radial functions =      0
  13 Symmetry type FG    1  Number of radial functions =      0
  14 Symmetry type FG    2  Number of radial functions =      0
  15 Symmetry type GG    1  Number of radial functions =      0
  16 Symmetry type GG    2  Number of radial functions =      0
  17 Symmetry type GU    1  Number of radial functions =      0
  18 Symmetry type GU    2  Number of radial functions =      0

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =     45
   2 Symmetry type B1G   1  Number of radial functions =     29
   3 Symmetry type B2G   1  Number of radial functions =     29
   4 Symmetry type B3G   1  Number of radial functions =     29
   5 Symmetry type AU    1  Number of radial functions =     27
   6 Symmetry type B1U   1  Number of radial functions =     42
   7 Symmetry type B2U   1  Number of radial functions =     29
   8 Symmetry type B3U   1  Number of radial functions =     29

 For analytic integrations ntheta =     16  nphi =      3
 For numerical integrations ntheti =     32 nphii =      5

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120             8
    maxlma           680            45
    maxlmh           400            21
    maxthe            58            16
    maxphi           110             3
    maxthi           112            32
    maxpii           220             5
    maxfun          2601            74
    maxfub         10201           259
 Define angular grid Thu Jan 25 16:03:09 2001
 delt cpu =     0.9  tot cpu =     0.9  tot wall =     1.0
0.862u 0.291s 0:01.27 90.5% 0+0k 4+6io 0pf+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 16:03:09 2001

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

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

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

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

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

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

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

Rotation coefficients for orbital     7  grp =    6 PU    2
     6  0.0000000000    7  1.0000000000
Number of orbital groups and degeneracis are         6
  1  1  1  1  1  2
Number of orbital groups and number of electrons when fully occupied
         6
  2  2  2  2  2  4
 Compute final expansions Thu Jan 25 16:03:10 2001
 delt cpu =     0.9  tot cpu =     0.9  tot wall =     1.0
Thu Jan 25 16:03:10 CST 2001
1.793u 0.366s 0:02.37 90.7% 0+0k 7+8io 0pf+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 16:03:10 2001
 Number of r points in each I/O block (nrpibk) =  512
 Number of blocks in each function (nblks) =    7
 Number of r points in each in memory block (nrpibko) = 3584
 Direct access record sizxe (real words) (nsize) = 4096
 Total scratch file size in bytes =        1376256

 Normalization integral
 Sum(    1) =   0.1127005690
 Sum(    2) =   0.3421617780
 Sum(    3) =   0.2631632306
 Sum(    4) =   0.1423538714
 Sum(    5) =   0.0691585414
 Sum(    6) =   0.0333498550
 Sum(    7) =   0.0164899959
 Sum(    8) =   0.0085089611
 Total      =   0.9878868023
 Orbital     1 of  SG    1 symmetry
     Normalization coefficient =   1.00611218

 Normalization integral
 Sum(    1) =   0.2803704006
 Sum(    2) =   0.3221987049
 Sum(    3) =   0.1986643907
 Sum(    4) =   0.0998727686
 Sum(    5) =   0.0480095763
 Sum(    6) =   0.0233815459
 Sum(    7) =   0.0117862704
 Sum(    8) =   0.0062393147
 Total      =   0.9905229721
 Orbital     2 of  SU    1 symmetry
     Normalization coefficient =   1.00477246

 Normalization integral
 Sum(    1) =   0.9161424693
 Sum(    2) =   0.0168993028
 Sum(    3) =   0.0379186372
 Sum(    4) =   0.0174289205
 Sum(    5) =   0.0066153053
 Sum(    6) =   0.0026344585
 Sum(    7) =   0.0011390984
 Sum(    8) =   0.0005338461
 Total      =   0.9993120381
 Orbital     3 of  SG    1 symmetry
     Normalization coefficient =   1.00034416

 Normalization integral
 Sum(    1) =   0.9074888705
 Sum(    2) =   0.0657632955
 Sum(    3) =   0.0151028082
 Sum(    4) =   0.0064236957
 Sum(    5) =   0.0027279684
 Sum(    6) =   0.0012106537
 Sum(    7) =   0.0005730247
 Sum(    8) =   0.0002898239
 Total      =   0.9995801407
 Orbital     4 of  SU    1 symmetry
     Normalization coefficient =   1.00021000

 Normalization integral
 Sum(    1) =   0.5530616809
 Sum(    2) =   0.4123503296
 Sum(    3) =   0.0306621753
 Sum(    4) =   0.0029573500
 Sum(    5) =   0.0005862453
 Sum(    6) =   0.0001929380
 Sum(    7) =   0.0000860299
 Sum(    8) =   0.0000434645
 Total      =   0.9999402136
 Orbital     5 of  SG    1 symmetry
     Normalization coefficient =   1.00002989

 Normalization integral
 Sum(    1) =   0.8630206201
 Sum(    2) =   0.1230885247
 Sum(    3) =   0.0114485674
 Sum(    4) =   0.0018918920
 Sum(    5) =   0.0003981718
 Sum(    6) =   0.0001015233
 Sum(    7) =   0.0000300718
 Sum(    8) =   0.0000112353
 Total      =   0.9999906064
 Orbital     6 of  PU    1 symmetry
     Normalization coefficient =   1.00000470
 Compute final expansions Thu Jan 25 16:03:14 2001
 delt cpu =     3.9  tot cpu =     3.9  tot wall =     4.0
Thu Jan 25 16:03:14 CST 2001
5.448u 0.708s 0:06.56 93.5% 0+0k 7+10io 0pf+0w

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


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

 Begining timer Thu Jan 25 16:03:14 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 16:03:15 2001
 delt cpu =     1.1  tot cpu =     1.1  tot wall =     1.0
Thu Jan 25 16:03:15 CST 2001
1.096u 0.178s 0:01.35 93.3% 0+0k 1+2io 0pf+0w

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

 Unit for geometry information (iugeom) =   51
 Unit for angular grid information (iuang) =   41
 Unit for radial grid information (iugrd) =   54
 Unit for radial cutoffs (iuanrd) =   62
 Unit for input of density (iuden) =   56
 Unit for output of static potential (iustpt) =   57
 Begining timer Thu Jan 25 16:03:16 2001
 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 16:03:16 2001
 delt cpu =     0.6  tot cpu =     0.6  tot wall =     0.0
 Nuclear part Thu Jan 25 16:03:17 2001
 delt cpu =     0.3  tot cpu =     0.9  tot wall =     1.0
Thu Jan 25 16:03:17 CST 2001
1.874u 0.384s 0:02.43 92.5% 0+0k 2+4io 0pf+0w
Thu Jan 25 16:03:17 CST 2001
1.894u 0.422s 0:02.50 92.4% 0+0k 2+4io 0pf+0w

**********************************************************************
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 16:03:17 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 =  0.34014250E+01 eV (  0.12500002E+00 AU)
 Compute fege potential Thu Jan 25 16:03:18 2001
 delt cpu =     1.3  tot cpu =     1.3  tot wall =     1.0
Thu Jan 25 16:03:18 CST 2001
1.300u 0.250s 0:01.67 92.8% 0+0k 3+2io 0pf+0w
Thu Jan 25 16:03:18 CST 2001
1.304u 0.261s 0:01.68 92.8% 0+0k 3+2io 0pf+0w

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

 Begining timer Thu Jan 25 16:03:19 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) =    0
Unit for input of model exchange potential (iufege) =   59
Unit for input of expanded orbitals (iuxorb) =   55
Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =PG
Form of the Green's function to use (iGrnType) =     0
Unit for dipole operator (iUDipole) =    0
Maximum l for computed scattering solutions (lna) =    6
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Model exchange scale factor (excscl) =  0.10000000E+01
Maximum l to include in potential (lpotct) =   -1
Maximum l to include in 1/r12 expansion of exchange (LMaxEx) =   -1
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   10
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    10
Number of points per region =   125
Number of partial waves (np) =     7
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) =   15
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   30
 Maximum l used in exapnding the exchange potential (lmaxab) =   30
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   14
 Higest l included in the K matrix (lna) =    6
 Highest l used at large r (lpasym) =   15
 Higest l used in the asymptotic potential (lpzb) =   30

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

 Energy independent setup Thu Jan 25 16:03:20 2001
 delt cpu =     1.3  tot cpu =     1.3  tot wall =     1.0

 Compute solution for E =    3.4014250000 eV
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
 i =  1  lval =   4  stpote = -0.37061885E-10
 i =  2  lval =   3  stpote =  0.19468518E+01
 i =  3  lval =   3  stpote =  0.21899906E-15
 i =  4  lval =   5  stpote =  0.77847256E+01
Asymptotic region to R =       193.7563  in      7 regions
Iter =   1 c.s. =      0.75640551 (a.u)  rmsk=     0.07424725
Iter =   2 c.s. =      5.92698111 (a.u)  rmsk=     0.18149988
Iter =   3 c.s. =      5.83450608 (a.u)  rmsk=     0.00315959
Iter =   4 c.s. =      5.83400010 (a.u)  rmsk=     0.00001728
Iter =   5 c.s. =      5.83400086 (a.u)  rmsk=     0.00000003
Iter =   6 c.s. =      5.83400086 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.75737955E+00 0.61921003E-02 0.33920944E-04
     ROW  2
  0.61921001E-02-0.66655574E-02-0.25524827E-02
     ROW  3
  0.33920946E-04-0.25524827E-02-0.34914738E-02
 eigenphases
 -0.8122551E-02 -0.2084478E-02  0.6482392E+00
 eigenphase sum 0.638032E+00  scattering length=  -1.48298
 eps+pi 0.377962E+01  eps+2*pi 0.692122E+01

Iter =   6 c.s. =      5.83400086 (a.u)  rmsk=     0.00000000
 End of this energy Thu Jan 25 16:03:35 2001
 delt cpu =    14.5  tot cpu =    15.8  tot wall =    16.0
Thu Jan 25 16:03:35 CST 2001
16.039u 1.693s 0:18.68 94.8% 0+0k 8+16io 0pf+0w
Thu Jan 25 16:03:35 CST 2001
24.040u 3.860s 0:29.99 93.0% 0+0k 56+83io 0pf+0w