test10 - N2 resonance, NDG output, polarization potential
Fri May 17 15:16:04 CDT 2002
0.068u 0.057s 0:00.30 36.6% 0+0k 2+0io 0pf+0w

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

wrkdir = tst77780
Moving to /scratch2/lucchese/tst77780

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


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

 PtGrp 'DinfhG' # point group to use
 DoSym  'yes'  # compute the blms
 LMax   30     # maximum l to be used for wave functions
 LMaxI  60     # maximum l value used to determine numerical angular grids
 LMaxA  12     # maximum l included at large r
 LMax2  60     # 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
  VCorr 'PZ'
  AsyPol
 0.25  # SwitchD, distance where switching function is down to 0.1
 1     # nterm, number of terms needed to define asymptotic potential
 0     # center for polarization term, 0 is for read in center
 0.0 0.0 0.0   # use molecular center for polarization term
 2     # ittyp type of polarization term, = 1 for spherically symmetric
       # = 2 for reading in the full tensor
 10.204 10.204 14.824 0.0 0.0 0.0 # axx, ayy, azz, axy, axz, ayz
 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
 DPotEng  1 2.3   # list of scattering energies
 FegeEng  0.5732847   # Energy correction used in the fege potential
 DPotSym 'PIG'  # Scattering symmetry
 NAbPw    5     # number of adibatic partial waves
 NIntReg  30    # Number of integration regions, number needed is controlled
                # by the instability in the integrator
 DPotRMax     11.5  # maximum R in the DPot potential
 RdbIntEng  1.0 50.0 1.0 # energies for RdbInt
 ResSearchEng         # energy region to search
  1                   # nengrb - number of energy step regions
  9.187255E-3 9.187255E-3
   .22049412        - # final ending point, engrb(nengrb+1)
   .2               - # eendzi, largest imaginary part
  0.04                # estpzi, imaginary energy step
 End
 RdbRMax  11.6        # Maximum R used in the search for resonances

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test10.ndg
          using the ndg conversion program
**********************************************************************


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

 Begining timer 15:16:06.900 2002/05/17 GMT -05:00
 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 NDGAMESS output 15:16:06.940 2002/05/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Fri May 17 15:16:06 CDT 2002
0.100u 0.109s 0:00.44 45.4% 0+0k 1+2io 0pf+0w

**********************************************************************
GetBlms - Compute b_(lm)s for point group DinfhG
**********************************************************************


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

 Begining timer 15:16:07.611 2002/05/17 GMT -05:00
 lmax =   60
 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        496       1  1  1  1  1  1  1
 B1G       1         2        465       1 -1 -1  1  1 -1 -1
 B2G       1         3        465      -1  1 -1  1 -1  1 -1
 B3G       1         4        465      -1 -1  1  1 -1 -1  1
 AU        1         5        435       1  1  1 -1 -1 -1 -1
 B1U       1         6        465       1 -1 -1 -1 -1  1  1
 B2U       1         7        465      -1  1 -1 -1  1 -1  1
 B3U       1         8        465      -1 -1  1 -1  1  1 -1
 Generate blms 15:16:07.825 2002/05/17 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.2

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

 Begining timer 15:16:07.958 2002/05/17 GMT -05:00
 lmax =   30
 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
 SGG       1         1         34       1  1  1  1  1  1  1
 A2G       1         2         18       1 -1 -1  1  1 -1 -1
 B1G       1         3         24      -1  1 -1  1 -1  1 -1
 B2G       1         4         24      -1 -1  1  1 -1 -1  1
 PIG       1         5         48      -1 -1  1  1 -1 -1  1
 PIG       2         6         48      -1  1 -1  1 -1  1 -1
 DEG       1         7         51       1 -1 -1  1  1 -1 -1
 DEG       2         8         51       1  1  1  1  1  1  1
 FEG       1         9         48      -1 -1  1  1 -1 -1  1
 FEG       2        10         48      -1  1 -1  1 -1  1 -1
 GAG       1        11         51       1 -1 -1  1  1 -1 -1
 GAG       2        12         51       1  1  1  1  1  1  1
 SGU       1        13         30       1 -1 -1 -1 -1  1  1
 A2U       1        14         15       1  1  1 -1 -1 -1 -1
 B1U       1        15         24      -1 -1  1 -1  1  1 -1
 B2U       1        16         24      -1  1 -1 -1  1 -1  1
 PIU       1        17         48      -1 -1  1 -1  1  1 -1
 PIU       2        18         48      -1  1 -1 -1  1 -1  1
 DEU       1        19         45       1 -1 -1 -1 -1  1  1
 DEU       2        20         45       1  1  1 -1 -1 -1 -1
 FEU       1        21         48      -1 -1  1 -1  1  1 -1
 FEU       2        22         48      -1  1 -1 -1  1 -1  1
 GAU       1        23         45       1 -1 -1 -1 -1  1  1
 GAU       2        24         45       1  1  1 -1 -1 -1 -1
 Generate blms 15:16:08.100 2002/05/17 GMT -05:00
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.1

----------------------------------------------------------------------
GetIRep - compute matrix representation of the symmetry operations
----------------------------------------------------------------------

 Begining timer 15:16:08.205 2002/05/17 GMT -05:00
input unit for the blms (iuin) =   40
 iumatrep (unit for output of matrix representation of the group   43
 iprnfg =    0
 representation form (rtype) = real
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    40
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.200000E+01
   4   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.200000E+01
   5   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.200000E+01
   6   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.200000E+01
   7   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.200000E+01
   8   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.200000E+01
   9   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.200000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
  11   0.612323E-16   0.100000E+01   0.612323E-16   0.000000E+00   0.100000E+01
  12  -0.587785E+00   0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  13  -0.951057E+00   0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  14  -0.951057E+00  -0.309017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  15  -0.587785E+00  -0.809017E+00   0.612323E-16   0.000000E+00   0.100000E+01
  16  -0.309017E+00   0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  17  -0.809017E+00   0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  18  -0.100000E+01   0.122465E-15   0.612323E-16   0.000000E+00   0.100000E+01
  19  -0.809017E+00  -0.587785E+00   0.612323E-16   0.000000E+00   0.100000E+01
  20  -0.309017E+00  -0.951057E+00   0.612323E-16   0.000000E+00   0.100000E+01
  21   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  22   0.000000E+00   0.000000E+00   0.100000E+01   0.360000E+02   0.300000E+01
  23   0.000000E+00   0.000000E+00   0.100000E+01   0.324000E+03   0.300000E+01
  24   0.000000E+00   0.000000E+00   0.100000E+01   0.720000E+02   0.300000E+01
  25   0.000000E+00   0.000000E+00   0.100000E+01   0.288000E+03   0.300000E+01
  26   0.000000E+00   0.000000E+00   0.100000E+01   0.108000E+03   0.300000E+01
  27   0.000000E+00   0.000000E+00   0.100000E+01   0.252000E+03   0.300000E+01
  28   0.000000E+00   0.000000E+00   0.100000E+01   0.144000E+03   0.300000E+01
  29   0.000000E+00   0.000000E+00   0.100000E+01   0.216000E+03   0.300000E+01
  30   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.300000E+01
  31   0.100000E+01   0.000000E+00   0.612323E-16   0.180000E+03   0.200000E+01
  32   0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  33   0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  34  -0.309017E+00   0.951057E+00   0.612323E-16   0.180000E+03   0.200000E+01
  35  -0.809017E+00   0.587785E+00   0.612323E-16   0.180000E+03   0.200000E+01
  36   0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  37   0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  38   0.612323E-16   0.100000E+01   0.612323E-16   0.180000E+03   0.200000E+01
  39  -0.587785E+00   0.809017E+00   0.612323E-16   0.180000E+03   0.200000E+01
  40  -0.951057E+00   0.309017E+00   0.612323E-16   0.180000E+03   0.200000E+01
     REAL PART - character table (ctab) matrix
     ROW  1
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  2
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  3
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW  4
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.16180340E+01
 -0.61803399E+00 0.61803399E+00 0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  6
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.61803399E+00
 -0.16180340E+01-0.16180340E+01 0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  7
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.61803399E+00
  0.16180340E+01-0.16180340E+01-0.61803399E+00 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  8
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.16180340E+01
  0.61803399E+00 0.61803399E+00-0.16180340E+01 0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW  9
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW 10
  0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
  0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01-0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW 11
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01
     ROW 12
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01
 -0.10000000E+01-0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01
  0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
  0.10000000E+01
     ROW 13
  0.20000000E+01 0.16180340E+01 0.61803399E+00-0.61803399E+00-0.16180340E+01
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01 0.16180340E+01
  0.61803399E+00-0.61803399E+00-0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 14
  0.20000000E+01 0.61803399E+00-0.16180340E+01-0.16180340E+01 0.61803399E+00
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01-0.61803399E+00
  0.16180340E+01 0.16180340E+01-0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 15
  0.20000000E+01-0.61803399E+00-0.16180340E+01 0.16180340E+01 0.61803399E+00
 -0.20000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01-0.61803399E+00
 -0.16180340E+01 0.16180340E+01 0.61803399E+00-0.20000000E+01 0.00000000E+00
  0.00000000E+00
     ROW 16
  0.20000000E+01-0.16180340E+01 0.61803399E+00 0.61803399E+00-0.16180340E+01
  0.20000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01 0.16180340E+01
 -0.61803399E+00-0.61803399E+00 0.16180340E+01-0.20000000E+01 0.00000000E+00
  0.00000000E+00
 The dimension of each irreducable representation is
    SGG   (  1)    A2G   (  1)    B1G   (  1)    B2G   (  1)    PIG   (  2)
    DEG   (  2)    FEG   (  2)    GAG   (  2)    SGU   (  1)    A2U   (  1)
    B1U   (  1)    B2U   (  1)    PIU   (  2)    DEU   (  2)    FEU   (  2)
    GAU   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    10    38    31    30    21    11    18
 Generate blms 15:16:14.979 2002/05/17 GMT -05:00
 delt cpu =     3.2  tot cpu =     3.2  tot wall =     6.8
Fri May 17 15:16:15 CDT 2002
3.606u 0.307s 0:08.12 48.0% 0+0k 39+7io 0pf+0w

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

Fri May 17 15:16:15 CDT 2002
0.092u 0.080s 0:00.37 45.9% 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 15:16:15.770 2002/05/17 GMT -05:00
Maximum scattering l (lmaxs) =   30
Maximum scattering m (mmaxs) =    2
Maximum numerical integration l (lmaxi) =   60
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) =   18
 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 SGG   1  Number of radial functions =     16
   2 Symmetry type A2G   1  Number of radial functions =      0
   3 Symmetry type B1G   1  Number of radial functions =      0
   4 Symmetry type B2G   1  Number of radial functions =      0
   5 Symmetry type PIG   1  Number of radial functions =     15
   6 Symmetry type PIG   2  Number of radial functions =     15
   7 Symmetry type DEG   1  Number of radial functions =     15
   8 Symmetry type DEG   2  Number of radial functions =     15
   9 Symmetry type FEG   1  Number of radial functions =      0
  10 Symmetry type FEG   2  Number of radial functions =      0
  11 Symmetry type GAG   1  Number of radial functions =      0
  12 Symmetry type GAG   2  Number of radial functions =      0
  13 Symmetry type SGU   1  Number of radial functions =     15
  14 Symmetry type A2U   1  Number of radial functions =      0
  15 Symmetry type B1U   1  Number of radial functions =      0
  16 Symmetry type B2U   1  Number of radial functions =      0
  17 Symmetry type PIU   1  Number of radial functions =     15
  18 Symmetry type PIU   2  Number of radial functions =     15
  19 Symmetry type DEU   1  Number of radial functions =     14
  20 Symmetry type DEU   2  Number of radial functions =     14
  21 Symmetry type FEU   1  Number of radial functions =      0
  22 Symmetry type FEU   2  Number of radial functions =      0
  23 Symmetry type GAU   1  Number of radial functions =      0
  24 Symmetry type GAU   2  Number of radial functions =      0

 Number of radial functions in abelian subgroup
   1 Symmetry type AG    1  Number of radial functions =     90
   2 Symmetry type B1G   1  Number of radial functions =     59
   3 Symmetry type B2G   1  Number of radial functions =     59
   4 Symmetry type B3G   1  Number of radial functions =     59
   5 Symmetry type AU    1  Number of radial functions =     57
   6 Symmetry type B1U   1  Number of radial functions =     87
   7 Symmetry type B2U   1  Number of radial functions =     59
   8 Symmetry type B3U   1  Number of radial functions =     59

 For analytic integrations ntheta =     32  nphi =      3
 For numerical integrations ntheti =     64 nphii =      5

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120            16
    maxlma           680            90
    maxlmh           400            45
    maxthe            58            32
    maxphi           110             3
    maxthi           112            64
    maxpii           220             5
    maxfun          2601           149
    maxfub         10201           529
 Define angular grid 15:16:24.938 2002/05/17 GMT -05:00
 delt cpu =     4.1  tot cpu =     4.1  tot wall =     9.2
4.259u 0.478s 0:09.82 48.0% 0+0k 3+4io 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 15:16:25.084 2002/05/17 GMT -05:00

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

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

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

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

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

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

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

Rotation coefficients for orbital     7  grp =    6 PIU   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 15:16:31.343 2002/05/17 GMT -05:00
 delt cpu =     2.9  tot cpu =     2.9  tot wall =     6.3
Fri May 17 15:16:31 CDT 2002
7.153u 0.634s 0:16.21 47.9% 0+0k 4+6io 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 15:16:31.477 2002/05/17 GMT -05:00
 Number of r points in each I/O block (nrpibk) =  256
 Number of blocks in each function (nblks) =    7
 Number of r points in each in memory block (nrpibko) = 1792
 Direct access record sizxe (real words) (nsize) = 4096
 Total scratch file size in bytes =        1376256

 Normalization integral
 Sum(    1) =   0.1127123969
 Sum(    2) =   0.3422099862
 Sum(    3) =   0.2632235776
 Sum(    4) =   0.1424109802
 Sum(    5) =   0.0692074189
 Sum(    6) =   0.0333903142
 Sum(    7) =   0.0165232068
 Sum(    8) =   0.0085363792
 Sum(    9) =   0.0046464236
 Sum(   10) =   0.0026507252
 Sum(   11) =   0.0015682053
 Sum(   12) =   0.0009567676
 Sum(   13) =   0.0006021986
 Sum(   14) =   0.0003916442
 Sum(   15) =   0.0002628747
 Sum(   16) =   0.0001812749
 Total      =   0.9994743741
 Orbital     1 of  SGG   1 symmetry
     Normalization coefficient =   1.00026292

 Normalization integral
 Sum(    1) =   0.2804033565
 Sum(    2) =   0.3222557589
 Sum(    3) =   0.1987243557
 Sum(    4) =   0.0999260299
 Sum(    5) =   0.0480541963
 Sum(    6) =   0.0234182452
 Sum(    7) =   0.0118164387
 Sum(    8) =   0.0062643687
 Sum(    9) =   0.0034952093
 Sum(   10) =   0.0020328482
 Sum(   11) =   0.0012215922
 Sum(   12) =   0.0007568039
 Sum(   13) =   0.0004841597
 Sum(   14) =   0.0003200055
 Sum(   15) =   0.0002178670
 Total      =   0.9993912358
 Orbital     2 of  SGU   1 symmetry
     Normalization coefficient =   1.00030452

 Normalization integral
 Sum(    1) =   0.9161385564
 Sum(    2) =   0.0169016908
 Sum(    3) =   0.0379232114
 Sum(    4) =   0.0174329728
 Sum(    5) =   0.0066184698
 Sum(    6) =   0.0026369120
 Sum(    7) =   0.0011410213
 Sum(    8) =   0.0005353826
 Sum(    9) =   0.0002739137
 Sum(   10) =   0.0001510691
 Sum(   11) =   0.0000878567
 Sum(   12) =   0.0000530685
 Sum(   13) =   0.0000331446
 Sum(   14) =   0.0000214078
 Sum(   15) =   0.0000142836
 Sum(   16) =   0.0000098034
 Total      =   0.9999727646
 Orbital     3 of  SGG   1 symmetry
     Normalization coefficient =   1.00001362

 Normalization integral
 Sum(    1) =   0.9074873576
 Sum(    2) =   0.0657660794
 Sum(    3) =   0.0151062044
 Sum(    4) =   0.0064265539
 Sum(    5) =   0.0027302194
 Sum(    6) =   0.0012124246
 Sum(    7) =   0.0005744384
 Sum(    8) =   0.0002909745
 Sum(    9) =   0.0001573210
 Sum(   10) =   0.0000899148
 Sum(   11) =   0.0000537008
 Sum(   12) =   0.0000333040
 Sum(   13) =   0.0000214043
 Sum(   14) =   0.0000142263
 Sum(   15) =   0.0000097349
 Total      =   0.9999738585
 Orbital     4 of  SGU   1 symmetry
     Normalization coefficient =   1.00001307

 Normalization integral
 Sum(    1) =   0.5530620861
 Sum(    2) =   0.4123502343
 Sum(    3) =   0.0306624213
 Sum(    4) =   0.0029576586
 Sum(    5) =   0.0005865205
 Sum(    6) =   0.0001931615
 Sum(    7) =   0.0000862120
 Sum(    8) =   0.0000436147
 Sum(    9) =   0.0000232300
 Sum(   10) =   0.0000128852
 Sum(   11) =   0.0000074889
 Sum(   12) =   0.0000045784
 Sum(   13) =   0.0000029393
 Sum(   14) =   0.0000019686
 Sum(   15) =   0.0000013623
 Sum(   16) =   0.0000009643
 Total      =   0.9999973261
 Orbital     5 of  SGG   1 symmetry
     Normalization coefficient =   1.00000134

 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
 Sum(    9) =   0.0000051785
 Sum(   10) =   0.0000025252
 Sum(   11) =   0.0000011669
 Sum(   12) =   0.0000004904
 Sum(   13) =   0.0000001856
 Sum(   14) =   0.0000000633
 Sum(   15) =   0.0000000195
 Total      =   1.0000002359
 Orbital     6 of  PIU   1 symmetry
     Normalization coefficient =   0.99999988
 Compute final expansions 15:16:45.716 2002/05/17 GMT -05:00
 delt cpu =     6.3  tot cpu =     6.3  tot wall =    14.2
Fri May 17 15:16:45 CDT 2002
13.489u 1.200s 0:30.66 47.8% 0+0k 4+9io 0pf+0w

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


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

 Begining timer 15:16:46.274 2002/05/17 GMT -05:00
 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 15:16:51.438 2002/05/17 GMT -05:00
 delt cpu =     2.2  tot cpu =     2.2  tot wall =     5.2
Fri May 17 15:16:51 CDT 2002
2.331u 0.306s 0:05.56 47.3% 0+0k 0+5io 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 15:16:51.577 2002/05/17 GMT -05:00
 vasymp =  0.14000000E+02 facnorm =  0.10000000E+01
 Electronic part 15:16:54.896 2002/05/17 GMT -05:00
 delt cpu =     1.4  tot cpu =     1.4  tot wall =     3.3
 Nuclear part 15:16:56.118 2002/05/17 GMT -05:00
 delt cpu =     0.5  tot cpu =     1.9  tot wall =     4.5
Fri May 17 15:16:56 CDT 2002
4.247u 0.610s 0:10.25 47.3% 0+0k 0+7io 0pf+0w

----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------

 Begining timer 15:16:56.550 2002/05/17 GMT -05:00
 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 15:17:03.571 2002/05/17 GMT -05:00
 delt cpu =     3.1  tot cpu =     3.1  tot wall =     7.0
Fri May 17 15:17:03 CDT 2002
7.396u 1.040s 0:17.69 47.6% 0+0k 0+10io 0pf+0w

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

 Begining timer 15:17:03.808 2002/05/17 GMT -05:00
 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 =    0
Explicit coordinates =  0.00000000E+00  0.00000000E+00  0.00000000E+00
Type =    2
Last center is at (RCenterX) =   0.00000
 Radial matching parameter (icrtyp) =    3
 Matching line type (ilntyp) =    0
 Matching point is at r =   3.6813740060
 i =   1 l =   0 vdif =      0.00000000  pola =     -0.11333165  lfix =   6
 i =   2 l =   2 vdif =     -0.00257968  pola =     -0.01329232  lfix =   6
 i =   3 l =   2 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   4 l =   4 vdif =      0.00044361  pola =      0.00000000  lfix =   6
 i =   5 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   6 l =   4 vdif =      0.00000000  pola =      0.00000000  lfix =   6
 i =   7 l =   6 vdif =     -0.00004474  pola =      0.00000000  lfix =   8
 i =   8 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =   9 l =   6 vdif =      0.00000000  pola =      0.00000000  lfix =   8
 i =  10 l =   8 vdif =     -0.00000437  pola =      0.00000000  lfix =  10
 i =  11 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  12 l =   8 vdif =      0.00000000  pola =      0.00000000  lfix =  10
 i =  13 l =  10 vdif =      0.00000084  pola =      0.00000000  lfix =  12
 i =  14 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  15 l =  10 vdif =      0.00000000  pola =      0.00000000  lfix =  12
 i =  16 l =  12 vdif =     -0.00000039  pola =      0.00000000  lfix =  14
 i =  17 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  18 l =  12 vdif =      0.00000000  pola =      0.00000000  lfix =  14
 i =  19 l =  14 vdif =      0.00000007  pola =      0.00000000  lfix =  16
 i =  20 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
 i =  21 l =  14 vdif =      0.00000000  pola =      0.00000000  lfix =  16
First nonzero weight at R =        2.97893
Last point of the switching region R=        4.39922
Matching factors (BFac):
  -0.103399E+00  -0.102738E+00   0.000000E+00  -0.679061E+00   0.000000E+00
   0.000000E+00   0.920435E-01   0.000000E+00   0.000000E+00  -0.545219E-03
   0.000000E+00   0.000000E+00  -0.293075E-01   0.000000E+00   0.000000E+00
  -0.112838E+00   0.000000E+00   0.000000E+00  -0.137008E+00   0.000000E+00
   0.000000E+00  -0.372576E+00   0.000000E+00   0.000000E+00  -0.398085E+00
   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00   0.000000E+00
Total asymptotic potential is   0.11744000E+02
 Compute total polarizaiton potential 15:17:08.790 2002/05/17 GMT -05:00
 delt cpu =     2.0  tot cpu =     2.0  tot wall =     5.0
Fri May 17 15:17:08 CDT 2002
Fri May 17 15:17:08 CDT 2002
9.467u 1.449s 0:22.92 47.5% 0+0k 1+16io 0pf+0w

**********************************************************************
GetDPot - compute adibatic local potential
**********************************************************************


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


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

 Begining timer 15:17:09.768 2002/05/17 GMT -05:00
 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) =  0.57328470E+00  AU
 Do E =  0.23000000E+01 eV (  0.84523411E-01 AU)
 Compute fege potential 15:17:17.169 2002/05/17 GMT -05:00
 delt cpu =     3.2  tot cpu =     3.2  tot wall =     7.4
Fri May 17 15:17:17 CDT 2002
3.319u 0.475s 0:08.06 46.8% 0+0k 0+5io 0pf+0w
Fri May 17 15:17:17 CDT 2002
3.323u 0.487s 0:08.10 46.9% 0+0k 0+5io 0pf+0w

----------------------------------------------------------------------
dpot - compute diabatic local potential
----------------------------------------------------------------------

 Begining timer 15:17:17.544 2002/05/17 GMT -05:00
 Unit for geometry information (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
 Model exchange scale factor (excscl) =  0.10000000E+01
 Maximum l to include in potential (lpotct) =   -1
 Maximum np to to write out (nppx) =    5
 Unit for plot data (iuvpot) =   80
 Unit for all potential information (iutpot) =   79
 General print flag (iprnfg) =    0
charge =  0
 Number of radial regions (nrlast) =   30
 Ending r in each region (rlast) :
     0.51315     0.86345     0.98129     1.01771     1.02897
     1.03303     1.03618     1.04147     1.05835     1.11340
     1.29290     1.77714     2.32341     2.86967     3.41594
     3.96221     4.50847     5.05474     5.60100     6.14727
     6.69354     7.23980     7.78607     8.33233     8.87860
     9.42486     9.97113    10.51740    11.06366    11.50000
Fix asymptotic potential so that the polarizability is =  0.11744000E+02
First non-0.0_XR l in the expansion of the potential =    2

 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

Symmetry type of adibatic potential (symtps) =PIG

 Maximum l used in usual function (lmaxa) =   30
 Maximum m used in usual function (mmaxa) =    2
 Maxamum l used in expanding static potential (lpotct) =   60
 Maximum l used in exapnding the exchange potential (lmaxab) =   60
 Maximum m used potentials (mmaxab) =    4
 Higest l included in the expansion of the wave function (lnp) =   30
 Highest l used at large r (lmasym) =   15
 Energy independent setup 15:17:21.658 2002/05/17 GMT -05:00
 delt cpu =     1.7  tot cpu =     1.7  tot wall =     4.1
 End of this energy 15:17:27.502 2002/05/17 GMT -05:00
 delt cpu =     2.7  tot cpu =     4.4  tot wall =    10.0
Fri May 17 15:17:27 CDT 2002
7.862u 1.047s 0:18.68 47.6% 0+0k 0+14io 0pf+0w

**********************************************************************
RdbInt - compute adiabatic scattering
**********************************************************************

 Begining timer 15:17:27.926 2002/05/17 GMT -05:00

----------------------------------------------------------------------
rdbint - compute scattering for piecewise diabatic potential
----------------------------------------------------------------------

 Unit for input of radial potentials (iutpot) =   79
 Minimum scattering energy in eV (emin) =    1.000000
 Maximum scattering energy in eV (emax) =   50.000000
 Step between energy calculations in eV (estep) =    1.000000
 Unit to write eigenphase sums to (iueps) =   78
 Unit to write wave function to (iuwavf) =    0
 Print flag (iprnfg) =   -1
 Label for the potential -rdbint

 Found symmetry PIG
E =     1.00000   eV  eps =     0.02409
E =     2.00000   eV  eps =     0.11982
E =     3.00000   eV  eps =     0.51185
E =     4.00000   eV  eps =    -0.99722
E =     5.00000   eV  eps =    -0.52005
E =     6.00000   eV  eps =    -0.40982
E =     7.00000   eV  eps =    -0.36715
E =     8.00000   eV  eps =    -0.34721
E =     9.00000   eV  eps =    -0.33730
E =    10.00000   eV  eps =    -0.33240
E =    11.00000   eV  eps =    -0.33018
E =    12.00000   eV  eps =    -0.32947
E =    13.00000   eV  eps =    -0.32967
E =    14.00000   eV  eps =    -0.33043
E =    15.00000   eV  eps =    -0.33149
E =    16.00000   eV  eps =    -0.33269
E =    17.00000   eV  eps =    -0.33389
E =    18.00000   eV  eps =    -0.33500
E =    19.00000   eV  eps =    -0.33596
E =    20.00000   eV  eps =    -0.33672
E =    21.00000   eV  eps =    -0.33728
E =    22.00000   eV  eps =    -0.33759
E =    23.00000   eV  eps =    -0.33766
E =    24.00000   eV  eps =    -0.33745
E =    25.00000   eV  eps =    -0.33697
E =    26.00000   eV  eps =    -0.33619
E =    27.00000   eV  eps =    -0.33510
E =    28.00000   eV  eps =    -0.33371
E =    29.00000   eV  eps =    -0.33202
E =    30.00000   eV  eps =    -0.33003
E =    31.00000   eV  eps =    -0.32774
E =    32.00000   eV  eps =    -0.32516
E =    33.00000   eV  eps =    -0.32229
E =    34.00000   eV  eps =    -0.31913
E =    35.00000   eV  eps =    -0.31569
E =    36.00000   eV  eps =    -0.31197
E =    37.00000   eV  eps =    -0.30798
E =    38.00000   eV  eps =    -0.30371
E =    39.00000   eV  eps =    -0.29918
E =    40.00000   eV  eps =    -0.29439
E =    41.00000   eV  eps =    -0.28935
E =    42.00000   eV  eps =    -0.28406
E =    43.00000   eV  eps =    -0.27852
E =    44.00000   eV  eps =    -0.27274
E =    45.00000   eV  eps =    -0.26673
E =    46.00000   eV  eps =    -0.26049
E =    47.00000   eV  eps =    -0.25403
E =    48.00000   eV  eps =    -0.24736
E =    49.00000   eV  eps =    -0.24048
E =    50.00000   eV  eps =    -0.23341
 End of rdbint 15:17:29.744 2002/05/17 GMT -05:00
 delt cpu =     0.8  tot cpu =     0.8  tot wall =     1.8
Fri May 17 15:17:29 CDT 2002
0.888u 0.130s 0:02.19 46.1% 0+0k 0+5io 0pf+0w

**********************************************************************
ResSearch - search for roots of the adiabatic potential
**********************************************************************


----------------------------------------------------------------------
rdbres - program to find resonances
----------------------------------------------------------------------

 Begining timer 15:17:30.183 2002/05/17 GMT -05:00
iutpot, unit with potential =   79
symtps, symmetry to compute =PIG
iuwavf, unit for wave function =    0
iuwavo, unit for full wave function =    0
iureng, unit to save energies on =   83
idstop, flag to indicate what calculations to do = 0000
Print flag =    0
 Unit for input of radial potentials (iutpot) =   79
Number of energy regions =    1
Region     1 starts at E =  0.91872550E-02  with step size =  0.91872550E-02
End point of last region E =  0.22049412E+00
Largest imaginary part =  0.20000000E+00
Imaginary step size =  0.40000000E-01
Maximum R after extending grid =    11.60000
Maximum Energy used to determine integration step size =  0.50000000E+02
Number of steps per half wavelength =   80
use first nppx =     5

 Found symmetry PIG
Charge on molecule =    0
First non-zero l in potential =    2
Flag and value of asymptotic potential     1  0.11744000E+02
 nppwx - the number of partial waves to write out to iuwavf =    5
 Starting docalc 15:17:30.372 2002/05/17 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.2
 Number of energies (neng) =    24
     E            Phase Sum        T sum
    0.0091872550   0.10626310E-02   0.24568442E-03
    0.0183745100   0.52728079E-02   0.30197345E-02
    0.0275617650   0.12974612E-01   0.12157325E-01
    0.0367490200   0.24252356E-01   0.31745864E-01
    0.0459362750   0.39421301E-01   0.66821192E-01
    0.0551235300   0.59261038E-01   0.12526571E+00
    0.0643107850   0.85252922E-01   0.22117151E+00
    0.0734980400   0.11996953E+00   0.38137510E+00
    0.0826852950   0.16783791E+00   0.65971691E+00
    0.0918725500   0.23674595E+00   0.11710117E+01
    0.1010598050   0.34158058E+00   0.21763705E+01
    0.1102470600   0.51192718E+00   0.42830070E+01
    0.1194343150   0.80354660E+00   0.85829511E+01
    0.1286215700   0.12682798E+01   0.14109707E+02
    0.1378088250   0.17830080E+01   0.13916440E+02
    0.1469960800   0.21444779E+01   0.97119206E+01
    0.1561833350   0.23565763E+01   0.65314927E+01
    0.1653705900   0.24839843E+01   0.46554904E+01
    0.1745578450   0.25658108E+01   0.35331665E+01
    0.1837451000   0.26216583E+01   0.28213713E+01
    0.1929323550   0.26616536E+01   0.23431674E+01
    0.2021196100   0.26913819E+01   0.20058232E+01
    0.2113068650   0.27141251E+01   0.17581410E+01
    0.2204941200   0.27319209E+01   0.15702638E+01
 Special Points
 eng =    0.00919  phase =  0.10626310E-02  tsum =  0.24568442E-03 first
 eng =    0.12862  phase =  0.12682798E+01  tsum =  0.14109707E+02 max T
 eng =    0.22049  phase =  0.27319209E+01  tsum =  0.15702638E+01 last
 Min - Max jumps

 Sorted roots on unphysical sheet of open channels
    1  -0.12323524017934E-01  -0.10865972146487E+00  m2 = -0.208E-12  0.557E-13
    2   0.13050670077438E+00  -0.16915813351358E-01  m2 = -0.517E-12  0.510E-12

 Selected roots on unphysical sheet of open channels
    1   0.13050670077438E+00  -0.16915813351358E-01  m2 = -0.517E-12  0.510E-12
 Calculation Done 15:27:07.303 2002/05/17 GMT -05:00
 delt cpu =   277.3  tot cpu =   277.3  tot wall =   577.1
Fri May 17 15:27:07 CDT 2002
277.427u 0.739s 9:37.52 48.1% 0+0k 0+7io 0pf+0w

**********************************************************************
ResWvFun - generate resonant wave functions
**********************************************************************


----------------------------------------------------------------------
rdbres - program to find resonances
----------------------------------------------------------------------

 Begining timer 15:27:07.748 2002/05/17 GMT -05:00
iutpot, unit with potential =   79
symtps, symmetry to compute =PIG
iuwavf, unit for wave function =   81
iuwavo, unit for full wave function =   82
iureng, unit to save energies on =   83
idstop, flag to indicate what calculations to do = 2000
Print flag =    0
 Unit for input of radial potentials (iutpot) =   79
Number of energy regions =    1
Region     1 starts at E =  0.91872550E-02  with step size =  0.91872550E-02
End point of last region E =  0.22049412E+00
Largest imaginary part =  0.20000000E+00
Imaginary step size =  0.40000000E-01
Maximum R after extending grid =    11.60000
Maximum Energy used to determine integration step size =  0.50000000E+02
Number of steps per half wavelength =   80
use first nppx =     5

 Found symmetry PIG
Charge on molecule =    0
First non-zero l in potential =    2
Flag and value of asymptotic potential     1  0.11744000E+02
 nppwx - the number of partial waves to write out to iuwavf =    5
 Starting docalc 15:27:07.984 2002/05/17 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.2
from iureng ib =    1 e =   0.13050670077438E+00  -0.16915813351358E-01

 Writing out wave function to iuwavf =   81 iuwavo =   82
 Energy =  0.13050670E+00 -0.16915813E-01
 T matrix eigenvalue (    1) =  0.46571032E+12 -0.78978708E+12
Absolute squares at the end of the grid
    1  Value =  0.26677755E+00  Fraction    0.9997509397
    2  Value =  0.66455834E-04  Fraction    0.0002490438
    3  Value =  0.44265148E-08  Fraction    0.0000000166
    4  Value =  0.00000000E+00  Fraction    0.0000000000
    5  Value =  0.00000000E+00  Fraction    0.0000000000
det =   -0.46386641601388E-12   0.28225794070268E-12
b,e,d     1   0.13050670077438E+00  -0.16915813351358E-01 -0.464E-12  0.282E-12
b,e,drp   1   0.13050670077438E+00  -0.16915813351358E-01  0.543E-12  0.259E+01
b,k,lnd   1   0.51196202889832E+00  -0.33041148359691E-01 -0.282E+02  0.259E+01
b,e,lnd   1   0.13050670077438E+00  -0.16915813351358E-01 -0.282E+02  0.259E+01
b,e2,lnd  1   0.16745854205676E-01  -0.44152539828019E-02 -0.282E+02  0.259E+01
b,e3,lnd  1   0.21107585717596E-02  -0.85948997452868E-03 -0.282E+02  0.259E+01
from iureng ib =   -1 e =   0.00000000000000E+00   0.00000000000000E+00
 Calculation Done 15:27:09.807 2002/05/17 GMT -05:00
 delt cpu =     0.7  tot cpu =     0.8  tot wall =     2.1
0.898u 0.234s 0:02.46 45.5% 0+0k 2+6io 0pf+0w
Fri May 17 15:27:09 CDT 2002
Fri May 17 15:27:09 CDT 2002
0.902u 0.256s 0:02.50 46.0% 0+0k 2+6io 0pf+0w

**********************************************************************
ResWvFun - generate resonant wave functions
**********************************************************************


----------------------------------------------------------------------
rdbres - program to find resonances
----------------------------------------------------------------------

 Begining timer 15:27:10.263 2002/05/17 GMT -05:00
iutpot, unit with potential =   79
symtps, symmetry to compute =PIG
iuwavf, unit for wave function =   81
iuwavo, unit for full wave function =   82
iureng, unit to save energies on =    0
idstop, flag to indicate what calculations to do = 1000
Print flag =    0
 Unit for input of radial potentials (iutpot) =   79
Number of energy regions =    1
Region     1 starts at E =  0.91872550E-02  with step size =  0.91872550E-02
End point of last region E =  0.22049412E+00
Largest imaginary part =  0.20000000E+00
Imaginary step size =  0.40000000E-01
Maximum R after extending grid =    11.60000
Maximum Energy used to determine integration step size =  0.50000000E+02
Number of steps per half wavelength =   80
use first nppx =     5

 Found symmetry PIG
Charge on molecule =    0
First non-zero l in potential =    2
Flag and value of asymptotic potential     1  0.11744000E+02
 nppwx - the number of partial waves to write out to iuwavf =    5
 Starting docalc 15:27:10.447 2002/05/17 GMT -05:00
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.2
from iureng ib =    1 e =   0.13148983706054E+00  -0.17239502778766E-01

 Writing out wave function to iuwavf =   81 iuwavo =   82
 Energy =  0.13148984E+00 -0.17239503E-01
 T matrix eigenvalue (    1) =  0.16178144E+02 -0.13592301E+01
Absolute squares at the end of the grid
    1  Value =  0.26731112E+00  Fraction    0.9997370054
    2  Value =  0.70315259E-04  Fraction    0.0002629773
    3  Value =  0.46048046E-08  Fraction    0.0000000172
    4  Value =  0.00000000E+00  Fraction    0.0000000000
    5  Value =  0.00000000E+00  Fraction    0.0000000000
det =   -0.11967749150944E-02   0.30703594516508E-01
b,e,d     1   0.13148983706054E+00  -0.17239502778766E-01 -0.120E-02  0.307E-01
b,e,drp   1   0.13148983706054E+00  -0.17239502778766E-01  0.307E-01  0.161E+01
b,k,lnd   1   0.51391145727369E+00  -0.33545667322192E-01 -0.348E+01  0.161E+01
b,e,lnd   1   0.13148983706054E+00  -0.17239502778766E-01 -0.348E+01  0.161E+01
b,e2,lnd  1   0.16992376794148E-01  -0.45336388227693E-02 -0.348E+01  0.161E+01
b,e3,lnd  1   0.21561671768508E-02  -0.88906755705784E-03 -0.348E+01  0.161E+01
 Calculation Done 15:27:12.270 2002/05/17 GMT -05:00
 delt cpu =     0.7  tot cpu =     0.8  tot wall =     2.0
0.900u 0.230s 0:02.38 47.4% 0+0k 0+6io 0pf+0w
Fri May 17 15:27:12 CDT 2002
Fri May 17 15:27:12 CDT 2002
0.904u 0.252s 0:02.42 47.5% 0+0k 0+6io 0pf+0w

----------------------------------------------------------------------
vieworb - Orbital viewing program
----------------------------------------------------------------------

 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 input of expanded orbitals (iuxorb) =  -82
 Unit for output of orbitals on cartesian grid (iuvorb) =   70
 Unit for output of flux on cartesian grid (iujorb) =   -1
 Translate symmetry types
     1 From     5 To     6
 Origin of coordinate system
         0.000000    0.000000    0.000000
 Directional vectors as inputed
     1         0.000000    0.000000    1.000000
     2         1.000000    0.000000    0.000000
 Directional vectors as computed
     1         0.000000    0.000000    1.000000
     2         1.000000    0.000000    0.000000
     3         0.000000    1.000000    0.000000

 In direction 1
 cmin =   -2.000000  cmax =    2.000000  cstep =    1.000000

 In direction 2
 cmin =   -2.000000  cmax =    2.000000  cstep =    1.000000

 In direction 3
 cmin =   -2.000000  cmax =    2.000000  cstep =    1.000000
 Begining timer 15:27:12.481 2002/05/17 GMT -05:00
 Use     1 orbitals
Fri May 17 15:27:13 CDT 2002
315.532u 6.391s 11:09.40 48.0% 0+0k 52+127io 0pf+0w
VRes        -1
VRes         5         5         5
VRes   -0.2000000000E+01  -0.2000000000E+01  -0.2000000000E+01
VRes    0.1000000000E+01   0.1000000000E+01   0.1000000000E+01
VRes    0.0000000000E+00   0.0000000000E+00   0.1000000000E+01
VRes    0.1000000000E+01   0.0000000000E+00   0.0000000000E+00
VRes    0.0000000000E+00   0.1000000000E+01   0.0000000000E+00
VRes    0.3599237976E-01
VRes   1.581  1.215  0.000 -1.215 -1.581
VRes   1.405  1.252  0.000 -1.252 -1.405
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -1.405 -1.252  0.000  1.252  1.405
VRes  -1.581 -1.215  0.000  1.215  1.581
VRes   2.810  2.503  0.000 -2.503 -2.810
VRes   3.543  4.482  0.000 -4.482 -3.543
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -3.543 -4.482  0.000  4.482  3.543
VRes  -2.810 -2.503  0.000  2.503  2.810
VRes   3.611  3.479  0.000 -3.479 -3.611
VRes   5.849  9.999  0.000 -9.999 -5.849
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -5.849 -9.999  0.000  9.999  5.849
VRes  -3.611 -3.479  0.000  3.479  3.611
VRes   2.810  2.503  0.000 -2.503 -2.810
VRes   3.543  4.482  0.000 -4.482 -3.543
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -3.543 -4.482  0.000  4.482  3.543
VRes  -2.810 -2.503  0.000  2.503  2.810
VRes   1.581  1.215  0.000 -1.215 -1.581
VRes   1.405  1.252  0.000 -1.252 -1.405
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -1.405 -1.252  0.000  1.252  1.405
VRes  -1.581 -1.215  0.000  1.215  1.581
VRes    0.1080880205E-02
VRes   9.937  5.005  0.000 -5.005 -9.937
VRes   5.000  2.368  0.000 -2.368 -5.000
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -5.000 -2.368  0.000  2.368  5.000
VRes  -9.937 -5.005  0.000  5.005  9.937
VRes   9.999  4.735  0.000 -4.735 -9.999
VRes   4.751  1.468  0.000 -1.468 -4.751
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -4.751 -1.468  0.000  1.468  4.751
VRes  -9.999 -4.735  0.000  4.735  9.999
VRes   9.938  4.466  0.000 -4.466 -9.938
VRes   4.435  0.016  0.000 -0.016 -4.435
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -4.435 -0.016  0.000  0.016  4.435
VRes  -9.938 -4.466  0.000  4.466  9.938
VRes   9.999  4.735  0.000 -4.735 -9.999
VRes   4.751  1.468  0.000 -1.468 -4.751
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -4.751 -1.468  0.000  1.468  4.751
VRes  -9.999 -4.735  0.000  4.735  9.999
VRes   9.937  5.005  0.000 -5.005 -9.937
VRes   5.000  2.368  0.000 -2.368 -5.000
VRes   0.000  0.000  0.000  0.000  0.000
VRes  -5.000 -2.368  0.000  2.368  5.000
VRes  -9.937 -5.005  0.000  5.005  9.937
VRes    0.1295321872E-01
VRes   0.259  0.150  0.000  0.150  0.259
VRes   0.200  0.157  0.000  0.157  0.200
VRes   0.000  0.000  0.000  0.000  0.000
VRes   0.200  0.157  0.000  0.157  0.200
VRes   0.259  0.150  0.000  0.150  0.259
VRes   0.799  0.629  0.000  0.629  0.799
VRes   1.257  2.009  0.000  2.009  1.257
VRes   0.000  0.000  0.000  0.000  0.000
VRes   1.257  2.009  0.000  2.009  1.257
VRes   0.799  0.629  0.000  0.629  0.799
VRes   1.313  1.212  0.000  1.212  1.313
VRes   3.423  9.999  0.000  9.999  3.423
VRes   0.000  0.000  0.000  0.000  0.000
VRes   3.423  9.999  0.000  9.999  3.423
VRes   1.313  1.212  0.000  1.212  1.313
VRes   0.799  0.629  0.000  0.629  0.799
VRes   1.257  2.009  0.000  2.009  1.257
VRes   0.000  0.000  0.000  0.000  0.000
VRes   1.257  2.009  0.000  2.009  1.257
VRes   0.799  0.629  0.000  0.629  0.799
VRes   0.259  0.150  0.000  0.150  0.259
VRes   0.200  0.157  0.000  0.157  0.200
VRes   0.000  0.000  0.000  0.000  0.000
VRes   0.200  0.157  0.000  0.157  0.200
VRes   0.259  0.150  0.000  0.150  0.259
Fri May 17 15:27:13 CDT 2002
315.538u 6.414s 11:09.44 48.0% 0+0k 52+127io 0pf+0w