/scratch2/people/lucchese/polyangd/tests/test21.job
test21 - C6F3H3, G94 test various d3h orientations
Thu Jan 25 22:18:49 CST 2001
0.065u 0.059s 0:00.47 23.4% 0+0k 33+0io 0pf+0w

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

wrkdir = tst147862
Moving to /scratch2/lucchese/tst147862

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


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

 LMax   25     # maximum l to be used for wave functions
 LMaxI  50     # maximum l value used to determine numerical angular grids
 LMaxA  15     # maximum l included at large r
 LMax2  50     # 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   10.5    # maximum R in inner grid
 EMax  60.0    # EMax, maximum asymptotic energy in eV
  EngForm  0 0 # Energy formulas
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
 ScatEng 1 30.0      # list of scattering energies
 FegeEng 0.35   # Energy correction used in the fege potential
 ScatContSym 'A1PP'  # Scattering symmetry
 LMaxK   10    # 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  40    # 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
Do calculation for D3hzy orientation

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


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

 PtGrp  'D3hzy'  # point group to use
 DoSym  'yes'   # compute the blms

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test21.g94
          using the g94 conversion program
**********************************************************************


----------------------------------------------------------------------
g94cnv - G94 conversion program
----------------------------------------------------------------------

 Begining timer Thu Jan 25 22:18:52 2001
 Unit which contains output from g90 (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
Selecting orbitals
from     1  to    33  number already selected     0
Number of orbitals selected is    33
 Convert G94 output Thu Jan 25 22:18:52 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Thu Jan 25 22:18:52 CST 2001
0.122u 0.113s 0:00.39 58.9% 0+0k 11+3io 3pf+0w

**********************************************************************
GetBlms - Compute blms for point group D3hzy
**********************************************************************


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

 Begining timer Thu Jan 25 22:18:52 2001
 lmax =   50
 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) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        676       1  1  1
 A2        1         2        625       1 -1 -1
 B1        1         3        650      -1  1 -1
 B2        1         4        650      -1 -1  1
 Generate blms Thu Jan 25 22:18:52 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Thu Jan 25 22:18:53 2001
 lmax =   25
 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) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    1
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    12
 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   0.120000E+03   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.200000E+01
   4   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
   5   0.866025E+00   0.500000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   6   0.866025E+00  -0.500000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   7  -0.100000E+01   0.000000E+00   0.000000E+00   0.000000E+00   0.100000E+01
   8  -0.500000E+00   0.866025E+00   0.000000E+00   0.000000E+00   0.100000E+01
   9   0.500000E+00   0.866025E+00   0.000000E+00   0.000000E+00   0.100000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  11   0.000000E+00   0.000000E+00   0.100000E+01   0.120000E+03   0.300000E+01
  12   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.300000E+01
 The dimension of each irreducable representation is
    A1P   (  1)    A2P   (  1)    EP    (  2)    A1PP  (  1)    A2PP  (  1)
    EPP   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     4     7    10
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1P       1         1         65       1  1  1
 A2P       1         2         52      -1 -1  1
 EP        1         3        117      -1 -1  1
 EP        2         4        117       1  1  1
 A1PP      1         5         48       1 -1 -1
 A2PP      1         6         61      -1  1 -1
 EPP       1         7        108      -1  1 -1
 EPP       2         8        108       1 -1 -1
 Generate blms Thu Jan 25 22:20:43 2001
 delt cpu =   105.6  tot cpu =   105.6  tot wall =   110.0
Thu Jan 25 22:20:43 CST 2001
105.506u 0.578s 1:50.76 95.7% 0+0k 56+5io 34pf+0w

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


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

 PtGrp  'D3hzy'  # point group to use
 DoSym  'no'   # compute the blms

**********************************************************************
GetBlms - Compute blms for point group D3hzy
**********************************************************************


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

 Begining timer Thu Jan 25 22:20:43 2001
 lmax =   50
 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) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        676       1  1  1
 A2        1         2        625       1 -1 -1
 B1        1         3        650      -1  1 -1
 B2        1         4        650      -1 -1  1
 Generate blms Thu Jan 25 22:20:43 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Thu Jan 25 22:20:43 2001
 lmax =   25
 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) =    1
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1P       1         1         65       1  1  1
 A2P       1         2         52      -1 -1  1
 EP        1         3        117      -1 -1  1
 EP        2         4        117       1  1  1
 A1PP      1         5         48       1 -1 -1
 A2PP      1         6         61      -1  1 -1
 EPP       1         7        108      -1  1 -1
 EPP       2         8        108       1 -1 -1
 Generate blms Thu Jan 25 22:20:43 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Thu Jan 25 22:20:43 2001
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 =    12
 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   0.120000E+03   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.200000E+01
   4   0.000000E+00   0.100000E+01   0.000000E+00   0.180000E+03   0.200000E+01
   5   0.866025E+00   0.500000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   6   0.866025E+00  -0.500000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   7  -0.100000E+01   0.000000E+00   0.000000E+00   0.000000E+00   0.100000E+01
   8  -0.500000E+00   0.866025E+00   0.000000E+00   0.000000E+00   0.100000E+01
   9   0.500000E+00   0.866025E+00   0.000000E+00   0.000000E+00   0.100000E+01
  10   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.100000E+01
  11   0.000000E+00   0.000000E+00   0.100000E+01   0.120000E+03   0.300000E+01
  12   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.300000E+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
     ROW  2
  0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  3
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01
 -0.10000000E+01
     ROW  4
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  6
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01
  0.10000000E+01
 The dimension of each irreducable representation is
    A1P   (  1)    A2P   (  1)    EP    (  2)    A1PP  (  1)    A2PP  (  1)
    EPP   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     4     7    10
 Generate blms Thu Jan 25 22:20:44 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     1.0
Thu Jan 25 22:20:44 CST 2001
0.371u 0.246s 0:00.88 69.3% 0+0k 11+33io 6pf+0w
Difference on fort.40
Difference on fort.43
70,71c70,71
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586136E-16  0.000000000000000E+00
>  -0.270913220586136E-16  0.000000000000000E+00
106,107c106,107
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586136E-16  0.000000000000000E+00
>  -0.270913220586136E-16  0.000000000000000E+00
145,146c145,146
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586136E-16  0.000000000000000E+00
>  -0.270913220586136E-16  0.000000000000000E+00
157,158c157,158
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.101106190366957E-15  0.000000000000000E+00
>   0.101106190366957E-15  0.000000000000000E+00
169,170c169,170
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.101106190366957E-15  0.000000000000000E+00
>  -0.101106190366957E-15  0.000000000000000E+00
179c179
<   0.500000000000001E+00  0.000000000000000E+00
---
>   0.500000000000002E+00  0.000000000000000E+00
181,182c181,182
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.270913220586136E-16  0.000000000000000E+00
>   0.270913220586136E-16  0.000000000000000E+00

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

Thu Jan 25 22:20:44 CST 2001
0.081u 0.076s 0:00.24 62.5% 0+0k 6+0io 2pf+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) =    10.50000
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) =  60.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.62730  Alpha Max = 0.30475E+04
    3  Center at =     2.73630  Alpha Max = 0.18731E+02
    4  Center at =     2.94670  Alpha Max = 0.70017E+04

Generated Grid

  irg  nin  ntot      step          R end
    1   64    64    0.10341E-01     0.66179
    2   56   120    0.10341E-01     1.24086
    3    8   128    0.10124E-01     1.32185
    4    8   136    0.79919E-02     1.38579
    5    8   144    0.63190E-02     1.43634
    6    8   152    0.49964E-02     1.47631
    7    8   160    0.39505E-02     1.50792
    8    8   168    0.31236E-02     1.53290
    9    8   176    0.24698E-02     1.55266
   10    8   184    0.19528E-02     1.56829
   11    8   192    0.15441E-02     1.58064
   12    8   200    0.12209E-02     1.59041
   13    8   208    0.96533E-03     1.59813
   14    8   216    0.76327E-03     1.60423
   15    8   224    0.60351E-03     1.60906
   16    8   232    0.47718E-03     1.61288
   17    8   240    0.37730E-03     1.61590
   18    8   248    0.29833E-03     1.61828
   19    8   256    0.23588E-03     1.62017
   20    8   264    0.19163E-03     1.62170
   21   24   288    0.19094E-03     1.62629
   22    8   296    0.12657E-03     1.62730
   23   32   328    0.19094E-03     1.63341
   24    8   336    0.20367E-03     1.63504
   25    8   344    0.25799E-03     1.63710
   26    8   352    0.32678E-03     1.63972
   27    8   360    0.41392E-03     1.64303
   28    8   368    0.52430E-03     1.64722
   29    8   376    0.66412E-03     1.65254
   30    8   384    0.84122E-03     1.65927
   31    8   392    0.10655E-02     1.66779
   32    8   400    0.13497E-02     1.67859
   33    8   408    0.17096E-02     1.69226
   34    8   416    0.21655E-02     1.70959
   35    8   424    0.27430E-02     1.73153
   36    8   432    0.34744E-02     1.75933
   37    8   440    0.44009E-02     1.79454
   38    8   448    0.55745E-02     1.83913
   39    8   456    0.70610E-02     1.89562
   40    8   464    0.89440E-02     1.96717
   41   40   504    0.10341E-01     2.38079
   42    8   512    0.93015E-02     2.45520
   43    8   520    0.73547E-02     2.51404
   44    8   528    0.58152E-02     2.56056
   45    8   536    0.45980E-02     2.59735
   46    8   544    0.36356E-02     2.62643
   47    8   552    0.28746E-02     2.64943
   48   32   584    0.24355E-02     2.72737
   49    8   592    0.11165E-02     2.73630
   50   32   624    0.24355E-02     2.81424
   51    8   632    0.25979E-02     2.83502
   52    8   640    0.29221E-02     2.85840
   53    8   648    0.23104E-02     2.87688
   54    8   656    0.18268E-02     2.89149
   55    8   664    0.14444E-02     2.90305
   56    8   672    0.11421E-02     2.91219
   57    8   680    0.90302E-03     2.91941
   58    8   688    0.71401E-03     2.92512
   59    8   696    0.56455E-03     2.92964
   60    8   704    0.44638E-03     2.93321
   61    8   712    0.35295E-03     2.93603
   62    8   720    0.27907E-03     2.93827
   63    8   728    0.22066E-03     2.94003
   64    8   736    0.17447E-03     2.94143
   65    8   744    0.13795E-03     2.94253
   66   32   776    0.12597E-03     2.94656
   67    8   784    0.17213E-04     2.94670
   68   32   816    0.12597E-03     2.95073
   69    8   824    0.13437E-03     2.95181
   70    8   832    0.17020E-03     2.95317
   71    8   840    0.21559E-03     2.95489
   72    8   848    0.27308E-03     2.95708
   73    8   856    0.34590E-03     2.95984
   74    8   864    0.43814E-03     2.96335
   75    8   872    0.55498E-03     2.96779
   76    8   880    0.70298E-03     2.97341
   77    8   888    0.89044E-03     2.98054
   78    8   896    0.11279E-02     2.98956
   79    8   904    0.14287E-02     3.00099
   80    8   912    0.18096E-02     3.01547
   81    8   920    0.22922E-02     3.03380
   82    8   928    0.29035E-02     3.05703
   83    8   936    0.36777E-02     3.08645
   84    8   944    0.46584E-02     3.12372
   85    8   952    0.59007E-02     3.17093
   86    8   960    0.74742E-02     3.23072
   87    8   968    0.94673E-02     3.30646
   88    8   976    0.11992E-01     3.40239
   89   64  1040    0.12467E-01     4.20027
   90   64  1104    0.12467E-01     4.99814
   91   64  1168    0.12467E-01     5.79601
   92   64  1232    0.12467E-01     6.59388
   93   64  1296    0.12467E-01     7.39175
   94   64  1360    0.12467E-01     8.18963
   95   64  1424    0.12467E-01     8.98750
   96   64  1488    0.12467E-01     9.78537
   97   56  1544    0.12467E-01    10.48351
   98    8  1552    0.20613E-02    10.50000

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

 Begining timer Thu Jan 25 22:20:44 2001
Maximum scattering l (lmaxs) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Minimum l to include in the asymptotic region (lmasym) =   15
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 =     18
Number of regions of the same l expansion (NAngReg) =   15
 Point group from iuins is D3h
 From iuins nthd =    2  nphid =    1  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1P   1  Number of radial functions =     65
   2 Symmetry type A2P   1  Number of radial functions =     52
   3 Symmetry type EP    1  Number of radial functions =    117
   4 Symmetry type EP    2  Number of radial functions =    117
   5 Symmetry type A1PP  1  Number of radial functions =     48
   6 Symmetry type A2PP  1  Number of radial functions =     61
   7 Symmetry type EPP   1  Number of radial functions =    108
   8 Symmetry type EPP   2  Number of radial functions =    108

 Number of radial functions in abelian subgroup
   1 Symmetry type A1    1  Number of radial functions =    676
   2 Symmetry type A2    1  Number of radial functions =    625
   3 Symmetry type B1    1  Number of radial functions =    650
   4 Symmetry type B2    1  Number of radial functions =    650

 For analytic integrations ntheta =     28  nphi =    104
 For numerical integrations ntheti =     52 nphii =    204

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120           117
    maxlma           680           676
    maxlmh           400           182
    maxthe            58            28
    maxphi           110           104
    maxthi           112            52
    maxpii           220           204
    maxfun          2601           676
    maxfub         10201          2601
 Define angular grid Thu Jan 25 22:21:04 2001
 delt cpu =    18.9  tot cpu =    18.9  tot wall =    20.0
18.279u 0.959s 0:20.26 94.8% 0+0k 22+8io 9pf+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 22:21:04 2001

 R of maximum density
     1  EP    1 at max irg =  100  r =   2.94871
     2  EP    2 at max irg =  100  r =   2.94871
     3  A1P   1 at max irg =  100  r =   2.94871
     4  A1P   1 at max irg =   42  r =   1.63504
     5  EP    1 at max irg =   42  r =   1.63504
     6  EP    2 at max irg =   42  r =   1.63504
     7  EP    1 at max irg =   42  r =   1.63504
     8  EP    2 at max irg =   42  r =   1.63504
     9  A1P   1 at max irg =   42  r =   1.63504
    10  A1P   1 at max irg =   66  r =   2.56056
    11  EP    1 at max irg =   66  r =   2.56056
    12  EP    2 at max irg =   66  r =   2.56056
    13  A1P   1 at max irg =   13  r =   1.07541
    14  EP    1 at max irg =   80  r =   2.85840
    15  EP    2 at max irg =   80  r =   2.85840
    16  A2P   1 at max irg =   83  r =   2.90305
    17  A2PP  1 at max irg =   84  r =   2.91219
    18  EPP   1 at max irg =  107  r =   2.95984
    19  EPP   2 at max irg =  107  r =   2.95984
    20  A1P   1 at max irg =  122  r =   3.40239
    21  EP    1 at max irg =  122  r =   3.40239
    22  EP    2 at max irg =  122  r =   3.40239
    23  EP    1 at max irg =   16  r =   1.32185
    24  EP    2 at max irg =   16  r =   1.32185
    25  A1P   1 at max irg =   68  r =   2.62643
    26  EP    1 at max irg =   78  r =   2.81424
    27  EP    2 at max irg =   78  r =   2.81424
    28  A2PP  1 at max irg =  114  r =   3.01547
    29  EP    1 at max irg =   51  r =   1.69226
    30  EP    2 at max irg =   51  r =   1.69226
    31  A2P   1 at max irg =  116  r =   3.05703
    32  EPP   1 at max irg =   57  r =   1.89562
    33  EPP   2 at max irg =   57  r =   1.89562

Rotation coefficients for orbital     1  grp =    1 EP    1
     1  0.0000000000    2 -1.0000000000

Rotation coefficients for orbital     2  grp =    1 EP    2
     1 -1.0000000000    2  0.0000000000

Rotation coefficients for orbital     3  grp =    2 A1P   1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    3 A1P   1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    4 EP    1
     5  0.0000000000    6  1.0000000000

Rotation coefficients for orbital     6  grp =    4 EP    2
     5  1.0000000000    6  0.0000000000

Rotation coefficients for orbital     7  grp =    5 EP    1
     7  0.0000000000    8  1.0000000000

Rotation coefficients for orbital     8  grp =    5 EP    2
     7 -1.0000000000    8  0.0000000000

Rotation coefficients for orbital     9  grp =    6 A1P   1
     9  1.0000000000

Rotation coefficients for orbital    10  grp =    7 A1P   1
    10  1.0000000000

Rotation coefficients for orbital    11  grp =    8 EP    1
    11  0.0000000000   12 -1.0000000000

Rotation coefficients for orbital    12  grp =    8 EP    2
    11  1.0000000000   12  0.0000000000

Rotation coefficients for orbital    13  grp =    9 A1P   1
    13  1.0000000000

Rotation coefficients for orbital    14  grp =   10 EP    1
    14  0.0000000000   15 -1.0000000000

Rotation coefficients for orbital    15  grp =   10 EP    2
    14  1.0000000000   15  0.0000000000

Rotation coefficients for orbital    16  grp =   11 A2P   1
    16  1.0000000000

Rotation coefficients for orbital    17  grp =   12 A2PP  1
    17  1.0000000000

Rotation coefficients for orbital    18  grp =   13 EPP   1
    18  0.0000000000   19  1.0000000000

Rotation coefficients for orbital    19  grp =   13 EPP   2
    18  1.0000000000   19  0.0000000000

Rotation coefficients for orbital    20  grp =   14 A1P   1
    20  1.0000000000

Rotation coefficients for orbital    21  grp =   15 EP    1
    21  0.0000000000   22  1.0000000000

Rotation coefficients for orbital    22  grp =   15 EP    2
    21  1.0000000000   22  0.0000000000

Rotation coefficients for orbital    23  grp =   16 EP    1
    23  0.0000000000   24  1.0000000000

Rotation coefficients for orbital    24  grp =   16 EP    2
    23 -1.0000000000   24  0.0000000000

Rotation coefficients for orbital    25  grp =   17 A1P   1
    25  1.0000000000

Rotation coefficients for orbital    26  grp =   18 EP    1
    26  0.0000000000   27 -1.0000000000

Rotation coefficients for orbital    27  grp =   18 EP    2
    26 -1.0000000000   27  0.0000000000

Rotation coefficients for orbital    28  grp =   19 A2PP  1
    28  1.0000000000

Rotation coefficients for orbital    29  grp =   20 EP    1
    29  0.0000000000   30 -1.0000000000

Rotation coefficients for orbital    30  grp =   20 EP    2
    29  1.0000000000   30  0.0000000000

Rotation coefficients for orbital    31  grp =   21 A2P   1
    31  1.0000000000

Rotation coefficients for orbital    32  grp =   22 EPP   1
    32  0.0000000000   33 -1.0000000000

Rotation coefficients for orbital    33  grp =   22 EPP   2
    32  1.0000000000   33  0.0000000000
Number of orbital groups and degeneracis are        22
  2  1  1  2  2  1  1  2  1  2  1  1  2  1  2  2  1  2  1  2
  1  2
Number of orbital groups and number of electrons when fully occupied
        22
  4  2  2  4  4  2  2  4  2  4  2  2  4  2  4  4  2  4  2  4
  2  4
 Compute final expansions Thu Jan 25 22:22:39 2001
 delt cpu =    92.7  tot cpu =    92.7  tot wall =    95.0
Thu Jan 25 22:22:40 CST 2001
110.457u 1.559s 1:55.75 96.7% 0+0k 31+12io 13pf+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 22:22:40 2001
 Number of r points in each I/O block (nrpibk) =   16
 Number of blocks in each function (nblks) =   97
 Number of r points in each in memory block (nrpibko) =   16
 Direct access record sizxe (real words) (nsize) = 1872
 Total scratch file size in bytes =       31958784

 Normalization integral
 Sum(    1) =   0.0183103989
 Sum(    2) =   0.0223618830
 Sum(    3) =   0.0150389817
 Sum(    4) =   0.0153917902
 Sum(    5) =   0.0269307997
 Sum(    6) =   0.0133632002
 Sum(    7) =   0.0279634102
 Sum(    8) =   0.0128653159
 Sum(    9) =   0.0154309257
 Sum(   10) =   0.0113745070
 Sum(   11) =   0.0150062793
 Sum(   12) =   0.0278986795
 Sum(   13) =   0.0106122679
 Sum(   14) =   0.0116723704
 Sum(   15) =   0.0271016343
 Sum(   16) =   0.0094225667
 Sum(   17) =   0.0109981243
 Sum(   18) =   0.0137507773
 Sum(   19) =   0.0086378638
 Sum(   20) =   0.0091665125
 Sum(   21) =   0.0129863783
 Sum(   22) =   0.0246724765
 Sum(   23) =   0.0076587529
 Sum(   24) =   0.0084660073
 Sum(   25) =   0.0095954329
 Sum(   26) =   0.0232009725
 Sum(   27) =   0.0069282050
 Sum(   28) =   0.0072168517
 Sum(   29) =   0.0088801778
 Sum(   30) =   0.0113018972
 Sum(   31) =   0.0061146303
 Sum(   32) =   0.0065623303
 Sum(   33) =   0.0071249652
 Sum(   34) =   0.0104279095
 Sum(   35) =   0.0200544619
 Sum(   36) =   0.0054687919
 Sum(   37) =   0.0056345168
 Sum(   38) =   0.0064881819
 Sum(   39) =   0.0074614146
 Sum(   40) =   0.0184481700
 Sum(   41) =   0.0047991492
 Sum(   42) =   0.0050586493
 Sum(   43) =   0.0053652760
 Sum(   44) =   0.0067801365
 Sum(   45) =   0.0087174290
 Sum(   46) =   0.0042517833
 Sum(   47) =   0.0043499083
 Sum(   48) =   0.0048232020
 Sum(   49) =   0.0053002387
 Sum(   50) =   0.0079047357
 Sum(   51) =   0.0153154261
 Sum(   52) =   0.0037118201
 Sum(   53) =   0.0038665051
 Sum(   54) =   0.0040422714
 Sum(   55) =   0.0047592655
 Sum(   56) =   0.0055207734
 Sum(   57) =   0.0138419804
 Sum(   58) =   0.0032649203
 Sum(   59) =   0.0033242877
 Sum(   60) =   0.0035987489
 Sum(   61) =   0.0038558137
 Sum(   62) =   0.0049518495
 Sum(   63) =   0.0064082683
 Sum(   64) =   0.0028395494
 Sum(   65) =   0.0029336850
 Sum(   66) =   0.0030378482
 Sum(   67) =   0.0034323257
 Sum(   68) =   0.0038000817
 Sum(   69) =   0.0057371689
 Sum(   70) =   0.0111723024
 Sum(   71) =   0.0024857999
 Sum(   72) =   0.0025223597
 Sum(   73) =   0.0026865190
 Sum(   74) =   0.0028330637
 Sum(   75) =   0.0033825406
 Sum(   76) =   0.0039462865
 Sum(   77) =   0.0099897973
 Sum(   78) =   0.0021575773
 Sum(   79) =   0.0022158920
 Sum(   80) =   0.0022792093
 Sum(   81) =   0.0025074997
 Sum(   82) =   0.0027041686
 Sum(   83) =   0.0035105539
 Sum(   84) =   0.0045636738
 Sum(   85) =   0.0018840010
 Sum(   86) =   0.0019068869
 Sum(   87) =   0.0020075098
 Sum(   88) =   0.0020943788
 Sum(   89) =   0.0023954852
 Sum(   90) =   0.0026656427
 Sum(   91) =   0.0040591758
 Sum(   92) =   0.0079336653
 Sum(   93) =   0.0016345606
 Sum(   94) =   0.0016712935
 Sum(   95) =   0.0017106234
 Sum(   96) =   0.0018476122
 Sum(   97) =   0.0019595906
 Sum(   98) =   0.0023622379
 Sum(   99) =   0.0027671601
 Sum(  100) =   0.0070540383
 Sum(  101) =   0.0014262666
 Sum(  102) =   0.0014408234
 Sum(  103) =   0.0015038285
 Sum(  104) =   0.0015569103
 Sum(  105) =   0.0017314650
 Sum(  106) =   0.0018757469
 Sum(  107) =   0.0024540033
 Sum(  108) =   0.0032007930
 Sum(  109) =   0.0012385460
 Sum(  110) =   0.0012620648
 Sum(  111) =   0.0012869793
 Sum(  112) =   0.0013715842
 Sum(  113) =   0.0014382229
 Sum(  114) =   0.0016592018
 Sum(  115) =   0.0018531116
 Sum(  116) =   0.0028398596
 Sum(  117) =   0.0055658719
 Total      =   0.8322002950
 Orbital     1 of  EP    1 symmetry
     Normalization coefficient =   1.09619058

 Normalization integral
 Sum(    1) =   0.0123649117
 Sum(    2) =   0.0148678468
 Sum(    3) =   0.0502567675
 Sum(    4) =   0.0138678040
 Sum(    5) =   0.0311054651
 Sum(    6) =   0.0122246088
 Sum(    7) =   0.0564775336
 Sum(    8) =   0.0245905303
 Sum(    9) =   0.0103032116
 Sum(   10) =   0.0288657299
 Sum(   11) =   0.0197590756
 Sum(   12) =   0.0519848410
 Sum(   13) =   0.0084740106
 Sum(   14) =   0.0206085018
 Sum(   15) =   0.0158138778
 Sum(   16) =   0.0243230842
 Sum(   17) =   0.0068360326
 Sum(   18) =   0.0155716214
 Sum(   19) =   0.0433027201
 Sum(   20) =   0.0125131561
 Sum(   21) =   0.0163301886
 Sum(   22) =   0.0054150596
 Sum(   23) =   0.0118914281
 Sum(   24) =   0.0191258288
 Sum(   25) =   0.0097657626
 Sum(   26) =   0.0117565006
 Sum(   27) =   0.0337184468
 Sum(   28) =   0.0042197189
 Sum(   29) =   0.0090575546
 Sum(   30) =   0.0122638018
 Sum(   31) =   0.0075245375
 Sum(   32) =   0.0086394823
 Sum(   33) =   0.0142654037
 Sum(   34) =   0.0032454303
 Sum(   35) =   0.0068608058
 Sum(   36) =   0.0085183802
 Sum(   37) =   0.0249173959
 Sum(   38) =   0.0057409523
 Sum(   39) =   0.0063925279
 Sum(   40) =   0.0088535445
 Sum(   41) =   0.0024737512
 Sum(   42) =   0.0051736132
 Sum(   43) =   0.0060983769
 Sum(   44) =   0.0102453783
 Sum(   45) =   0.0043536899
 Sum(   46) =   0.0047461569
 Sum(   47) =   0.0060101234
 Sum(   48) =   0.0178222420
 Sum(   49) =   0.0018764279
 Sum(   50) =   0.0038936252
 Sum(   51) =   0.0044348209
 Sum(   52) =   0.0062370399
 Sum(   53) =   0.0032935115
 Sum(   54) =   0.0035357514
 Sum(   55) =   0.0042405631
 Sum(   56) =   0.0072120984
 Sum(   57) =   0.0014214285
 Sum(   58) =   0.0029320274
 Sum(   59) =   0.0032599852
 Sum(   60) =   0.0041850020
 Sum(   61) =   0.0125350227
 Sum(   62) =   0.0024927733
 Sum(   63) =   0.0026455198
 Sum(   64) =   0.0030598209
 Sum(   65) =   0.0043511455
 Total      =   0.8311439763
 Orbital     2 of  A1P   1 symmetry
     Normalization coefficient =   1.09688695

 Normalization integral
 Sum(    1) =   0.1188277227
 Sum(    2) =   0.1090130023
 Sum(    3) =   0.1834570895
 Sum(    4) =   0.0625675238
 Sum(    5) =   0.0680185168
 Sum(    6) =   0.0313569972
 Sum(    7) =   0.1454361444
 Sum(    8) =   0.0266004988
 Sum(    9) =   0.0132017792
 Sum(   10) =   0.0371622898
 Sum(   11) =   0.0121198795
 Sum(   12) =   0.0322281752
 Sum(   13) =   0.0062346940
 Sum(   14) =   0.0152857162
 Sum(   15) =   0.0002938302
 Sum(   16) =   0.0004519073
 Sum(   17) =   0.0001314881
 Sum(   18) =   0.0002995173
 Sum(   19) =   0.0008326488
 Sum(   20) =   0.0001057799
 Sum(   21) =   0.0001380431
 Sum(   22) =   0.0000483441
 Sum(   23) =   0.0001061726
 Sum(   24) =   0.0001707027
 Sum(   25) =   0.0000032719
 Sum(   26) =   0.0000039389
 Sum(   27) =   0.0000112972
 Sum(   28) =   0.0000013191
 Sum(   29) =   0.0000028315
 Sum(   30) =   0.0000038338
 Sum(   31) =   0.0000018388
 Sum(   32) =   0.0000021113
 Sum(   33) =   0.0000034861
 Sum(   34) =   0.0000007506
 Sum(   35) =   0.0000015867
 Sum(   36) =   0.0000019701
 Sum(   37) =   0.0000057629
 Sum(   38) =   0.0000010775
 Sum(   39) =   0.0000011998
 Sum(   40) =   0.0000016617
 Sum(   41) =   0.0000004433
 Sum(   42) =   0.0000009271
 Sum(   43) =   0.0000010928
 Sum(   44) =   0.0000018359
 Sum(   45) =   0.0000007769
 Sum(   46) =   0.0000008469
 Sum(   47) =   0.0000010724
 Sum(   48) =   0.0000031802
 Sum(   49) =   0.0000003218
 Sum(   50) =   0.0000006678
 Sum(   51) =   0.0000007606
 Sum(   52) =   0.0000010698
 Sum(   53) =   0.0000005623
 Sum(   54) =   0.0000006037
 Sum(   55) =   0.0000007240
 Sum(   56) =   0.0000012314
 Sum(   57) =   0.0000002345
 Sum(   58) =   0.0000004837
 Sum(   59) =   0.0000005378
 Sum(   60) =   0.0000006905
 Sum(   61) =   0.0000020681
 Sum(   62) =   0.0000004107
 Sum(   63) =   0.0000004358
 Sum(   64) =   0.0000005041
 Sum(   65) =   0.0000007168
 Total      =   0.8641586006
 Orbital     3 of  A1P   1 symmetry
     Normalization coefficient =   1.07572998

 Normalization integral
 Sum(    1) =   0.1469600629
 Sum(    2) =   0.1181887052
 Sum(    3) =   0.0809921658
 Sum(    4) =   0.0511451541
 Sum(    5) =   0.0878987514
 Sum(    6) =   0.0422345552
 Sum(    7) =   0.0873185695
 Sum(    8) =   0.0241768986
 Sum(    9) =   0.0289272143
 Sum(   10) =   0.0178758637
 Sum(   11) =   0.0233746474
 Sum(   12) =   0.0448872150
 Sum(   13) =   0.0099476758
 Sum(   14) =   0.0110097797
 Sum(   15) =   0.0255924085
 Sum(   16) =   0.0084533375
 Sum(   17) =   0.0098126477
 Sum(   18) =   0.0126834854
 Sum(   19) =   0.0046571316
 Sum(   20) =   0.0050013206
 Sum(   21) =   0.0070692491
 Sum(   22) =   0.0141051344
 Sum(   23) =   0.0002015079
 Sum(   24) =   0.0002215801
 Sum(   25) =   0.0002537882
 Sum(   26) =   0.0006039346
 Sum(   27) =   0.0000976922
 Sum(   28) =   0.0001014644
 Sum(   29) =   0.0001255828
 Sum(   30) =   0.0001584129
 Sum(   31) =   0.0000731400
 Sum(   32) =   0.0000781975
 Sum(   33) =   0.0000855548
 Sum(   34) =   0.0001237584
 Sum(   35) =   0.0002415950
 Sum(   36) =   0.0000359535
 Sum(   37) =   0.0000369680
 Sum(   38) =   0.0000427465
 Sum(   39) =   0.0000488508
 Sum(   40) =   0.0001216791
 Sum(   41) =   0.0000018946
 Sum(   42) =   0.0000019843
 Sum(   43) =   0.0000021317
 Sum(   44) =   0.0000026426
 Sum(   45) =   0.0000034857
 Sum(   46) =   0.0000012802
 Sum(   47) =   0.0000013153
 Sum(   48) =   0.0000014460
 Sum(   49) =   0.0000016096
 Sum(   50) =   0.0000023598
 Sum(   51) =   0.0000046711
 Sum(   52) =   0.0000010096
 Sum(   53) =   0.0000010456
 Sum(   54) =   0.0000011058
 Sum(   55) =   0.0000012795
 Sum(   56) =   0.0000015191
 Sum(   57) =   0.0000036998
 Sum(   58) =   0.0000007696
 Sum(   59) =   0.0000007871
 Sum(   60) =   0.0000008445
 Sum(   61) =   0.0000009171
 Sum(   62) =   0.0000011569
 Sum(   63) =   0.0000015310
 Sum(   64) =   0.0000005573
 Sum(   65) =   0.0000005729
 Sum(   66) =   0.0000005992
 Sum(   67) =   0.0000006669
 Sum(   68) =   0.0000007533
 Sum(   69) =   0.0000011091
 Sum(   70) =   0.0000022259
 Sum(   71) =   0.0000004788
 Sum(   72) =   0.0000004880
 Sum(   73) =   0.0000005151
 Sum(   74) =   0.0000005505
 Sum(   75) =   0.0000006457
 Sum(   76) =   0.0000007702
 Sum(   77) =   0.0000018985
 Sum(   78) =   0.0000004016
 Sum(   79) =   0.0000004108
 Sum(   80) =   0.0000004259
 Sum(   81) =   0.0000004630
 Sum(   82) =   0.0000005073
 Sum(   83) =   0.0000006457
 Sum(   84) =   0.0000008596
 Sum(   85) =   0.0000003450
 Sum(   86) =   0.0000003504
 Sum(   87) =   0.0000003663
 Sum(   88) =   0.0000003862
 Sum(   89) =   0.0000004356
 Sum(   90) =   0.0000004933
 Sum(   91) =   0.0000007356
 Sum(   92) =   0.0000014734
 Sum(   93) =   0.0000002902
 Sum(   94) =   0.0000002958
 Sum(   95) =   0.0000003046
 Sum(   96) =   0.0000003260
 Sum(   97) =   0.0000003501
 Sum(   98) =   0.0000004155
 Sum(   99) =   0.0000004959
 Sum(  100) =   0.0000012368
 Sum(  101) =   0.0000002500
 Sum(  102) =   0.0000002532
 Sum(  103) =   0.0000002628
 Sum(  104) =   0.0000002744
 Sum(  105) =   0.0000003018
 Sum(  106) =   0.0000003315
 Sum(  107) =   0.0000004265
 Sum(  108) =   0.0000005672
 Sum(  109) =   0.0000002116
 Sum(  110) =   0.0000002150
 Sum(  111) =   0.0000002204
 Sum(  112) =   0.0000002331
 Sum(  113) =   0.0000002469
 Sum(  114) =   0.0000002813
 Sum(  115) =   0.0000003189
 Sum(  116) =   0.0000004803
 Sum(  117) =   0.0000009602
 Total      =   0.8650345475
 Orbital     4 of  EP    1 symmetry
     Normalization coefficient =   1.07518519

 Normalization integral
 Sum(    1) =   0.1156704301
 Sum(    2) =   0.1538071861
 Sum(    3) =   0.0627459891
 Sum(    4) =   0.0653710883
 Sum(    5) =   0.1125085428
 Sum(    6) =   0.0325894472
 Sum(    7) =   0.0672663112
 Sum(    8) =   0.0308784040
 Sum(    9) =   0.0369714501
 Sum(   10) =   0.0138162964
 Sum(   11) =   0.0180463895
 Sum(   12) =   0.0347336952
 Sum(   13) =   0.0127463957
 Sum(   14) =   0.0141102015
 Sum(   15) =   0.0327884276
 Sum(   16) =   0.0065545433
 Sum(   17) =   0.0076035008
 Sum(   18) =   0.0098411681
 Sum(   19) =   0.0059869926
 Sum(   20) =   0.0064299323
 Sum(   21) =   0.0090877282
 Sum(   22) =   0.0181369682
 Sum(   23) =   0.0001532910
 Sum(   24) =   0.0001684592
 Sum(   25) =   0.0001931813
 Sum(   26) =   0.0004588814
 Sum(   27) =   0.0001220761
 Sum(   28) =   0.0001267887
 Sum(   29) =   0.0001569314
 Sum(   30) =   0.0001979508
 Sum(   31) =   0.0000553739
 Sum(   32) =   0.0000591823
 Sum(   33) =   0.0000647968
 Sum(   34) =   0.0000936331
 Sum(   35) =   0.0001830454
 Sum(   36) =   0.0000442779
 Sum(   37) =   0.0000455134
 Sum(   38) =   0.0000526606
 Sum(   39) =   0.0000601250
 Sum(   40) =   0.0001499433
 Sum(   41) =   0.0000006549
 Sum(   42) =   0.0000006915
 Sum(   43) =   0.0000007314
 Sum(   44) =   0.0000009290
 Sum(   45) =   0.0000011879
 Sum(   46) =   0.0000004578
 Sum(   47) =   0.0000004671
 Sum(   48) =   0.0000005210
 Sum(   49) =   0.0000005681
 Sum(   50) =   0.0000008571
 Sum(   51) =   0.0000016393
 Sum(   52) =   0.0000001910
 Sum(   53) =   0.0000002000
 Sum(   54) =   0.0000002071
 Sum(   55) =   0.0000002476
 Sum(   56) =   0.0000002819
 Sum(   57) =   0.0000007252
 Sum(   58) =   0.0000001345
 Sum(   59) =   0.0000001363
 Sum(   60) =   0.0000001491
 Sum(   61) =   0.0000001575
 Sum(   62) =   0.0000002065
 Sum(   63) =   0.0000002610
 Sum(   64) =   0.0000000064
 Sum(   65) =   0.0000000075
 Sum(   66) =   0.0000000060
 Sum(   67) =   0.0000000099
 Sum(   68) =   0.0000000066
 Sum(   69) =   0.0000000185
 Sum(   70) =   0.0000000170
 Sum(   71) =   0.0000000031
 Sum(   72) =   0.0000000029
 Sum(   73) =   0.0000000037
 Sum(   74) =   0.0000000030
 Sum(   75) =   0.0000000052
 Sum(   76) =   0.0000000038
 Sum(   77) =   0.0000000170
 Sum(   78) =   0.0000000033
 Sum(   79) =   0.0000000038
 Sum(   80) =   0.0000000030
 Sum(   81) =   0.0000000049
 Sum(   82) =   0.0000000031
 Sum(   83) =   0.0000000077
 Sum(   84) =   0.0000000046
 Sum(   85) =   0.0000000016
 Sum(   86) =   0.0000000014
 Sum(   87) =   0.0000000019
 Sum(   88) =   0.0000000014
 Sum(   89) =   0.0000000026
 Sum(   90) =   0.0000000016
 Sum(   91) =   0.0000000049
 Sum(   92) =   0.0000000043
 Sum(   93) =   0.0000000019
 Sum(   94) =   0.0000000022
 Sum(   95) =   0.0000000018
 Sum(   96) =   0.0000000027
 Sum(   97) =   0.0000000018
 Sum(   98) =   0.0000000039
 Sum(   99) =   0.0000000022
 Sum(  100) =   0.0000000128
 Sum(  101) =   0.0000000009
 Sum(  102) =   0.0000000008
 Sum(  103) =   0.0000000011
 Sum(  104) =   0.0000000008
 Sum(  105) =   0.0000000014
 Sum(  106) =   0.0000000008
 Sum(  107) =   0.0000000023
 Sum(  108) =   0.0000000012
 Sum(  109) =   0.0000000014
 Sum(  110) =   0.0000000015
 Sum(  111) =   0.0000000013
 Sum(  112) =   0.0000000018
 Sum(  113) =   0.0000000013
 Sum(  114) =   0.0000000024
 Sum(  115) =   0.0000000015
 Sum(  116) =   0.0000000045
 Sum(  117) =   0.0000000040
 Total      =   0.8700890220
 Orbital     5 of  EP    1 symmetry
     Normalization coefficient =   1.07205769

 Normalization integral
 Sum(    1) =   0.0732890475
 Sum(    2) =   0.0664122354
 Sum(    3) =   0.3025300626
 Sum(    4) =   0.0378309733
 Sum(    5) =   0.1106304871
 Sum(    6) =   0.0189995937
 Sum(    7) =   0.0881232753
 Sum(    8) =   0.0433059782
 Sum(    9) =   0.0080183101
 Sum(   10) =   0.0225713367
 Sum(   11) =   0.0198486188
 Sum(   12) =   0.0527835194
 Sum(   13) =   0.0037946296
 Sum(   14) =   0.0093033906
 Sum(   15) =   0.0004659121
 Sum(   16) =   0.0007165657
 Sum(   17) =   0.0000785841
 Sum(   18) =   0.0001790070
 Sum(   19) =   0.0004976314
 Sum(   20) =   0.0001666400
 Sum(   21) =   0.0002174654
 Sum(   22) =   0.0000286462
 Sum(   23) =   0.0000629124
 Sum(   24) =   0.0001011487
 Sum(   25) =   0.0000019717
 Sum(   26) =   0.0000023737
 Sum(   27) =   0.0000068080
 Sum(   28) =   0.0000003076
 Sum(   29) =   0.0000006604
 Sum(   30) =   0.0000008941
 Sum(   31) =   0.0000005784
 Sum(   32) =   0.0000006641
 Sum(   33) =   0.0000010966
 Sum(   34) =   0.0000000971
 Sum(   35) =   0.0000002054
 Sum(   36) =   0.0000002550
 Sum(   37) =   0.0000007459
 Sum(   38) =   0.0000000243
 Sum(   39) =   0.0000000270
 Sum(   40) =   0.0000000374
 Sum(   41) =   0.0000000097
 Sum(   42) =   0.0000000203
 Sum(   43) =   0.0000000240
 Sum(   44) =   0.0000000403
 Sum(   45) =   0.0000000148
 Sum(   46) =   0.0000000161
 Sum(   47) =   0.0000000204
 Sum(   48) =   0.0000000604
 Sum(   49) =   0.0000000066
 Sum(   50) =   0.0000000137
 Sum(   51) =   0.0000000156
 Sum(   52) =   0.0000000219
 Sum(   53) =   0.0000000097
 Sum(   54) =   0.0000000104
 Sum(   55) =   0.0000000125
 Sum(   56) =   0.0000000213
 Sum(   57) =   0.0000000046
 Sum(   58) =   0.0000000096
 Sum(   59) =   0.0000000106
 Sum(   60) =   0.0000000137
 Sum(   61) =   0.0000000409
 Sum(   62) =   0.0000000072
 Sum(   63) =   0.0000000076
 Sum(   64) =   0.0000000088
 Sum(   65) =   0.0000000126
 Total      =   0.8599731512
 Orbital     6 of  A1P   1 symmetry
     Normalization coefficient =   1.07834456

 Normalization integral
 Sum(    1) =   0.3396962136
 Sum(    2) =   0.1794497985
 Sum(    3) =   0.2569151683
 Sum(    4) =   0.0462059494
 Sum(    5) =   0.0363134997
 Sum(    6) =   0.0085742335
 Sum(    7) =   0.0396498166
 Sum(    8) =   0.0055322976
 Sum(    9) =   0.0017196754
 Sum(   10) =   0.0048287408
 Sum(   11) =   0.0016579531
 Sum(   12) =   0.0043753168
 Sum(   13) =   0.0009869561
 Sum(   14) =   0.0024079917
 Sum(   15) =   0.0013857557
 Sum(   16) =   0.0021314133
 Sum(   17) =   0.0006730211
 Sum(   18) =   0.0015330590
 Sum(   19) =   0.0042632479
 Sum(   20) =   0.0014056956
 Sum(   21) =   0.0018344958
 Sum(   22) =   0.0006172704
 Sum(   23) =   0.0013555229
 Sum(   24) =   0.0021801909
 Sum(   25) =   0.0011571487
 Sum(   26) =   0.0013930355
 Sum(   27) =   0.0039953552
 Sum(   28) =   0.0004853410
 Sum(   29) =   0.0010417773
 Sum(   30) =   0.0014105585
 Sum(   31) =   0.0008672012
 Sum(   32) =   0.0009957007
 Sum(   33) =   0.0016441021
 Sum(   34) =   0.0003592435
 Sum(   35) =   0.0007594376
 Sum(   36) =   0.0009429222
 Sum(   37) =   0.0027582104
 Sum(   38) =   0.0006279438
 Sum(   39) =   0.0006992142
 Sum(   40) =   0.0009684075
 Sum(   41) =   0.0002601608
 Sum(   42) =   0.0005441016
 Sum(   43) =   0.0006413599
 Sum(   44) =   0.0010775097
 Sum(   45) =   0.0004511425
 Sum(   46) =   0.0004918117
 Sum(   47) =   0.0006227920
 Sum(   48) =   0.0018468483
 Sum(   49) =   0.0001877266
 Sum(   50) =   0.0003895364
 Sum(   51) =   0.0004436812
 Sum(   52) =   0.0006239914
 Sum(   53) =   0.0003248297
 Sum(   54) =   0.0003487212
 Sum(   55) =   0.0004182371
 Sum(   56) =   0.0007113271
 Sum(   57) =   0.0001359535
 Sum(   58) =   0.0002804357
 Sum(   59) =   0.0003118038
 Sum(   60) =   0.0004002818
 Sum(   61) =   0.0011989721
 Sum(   62) =   0.0002357032
 Sum(   63) =   0.0002501459
 Sum(   64) =   0.0002893209
 Sum(   65) =   0.0004114295
 Total      =   0.9786967069
 Orbital     7 of  A1P   1 symmetry
     Normalization coefficient =   1.01082491

 Normalization integral
 Sum(    1) =   0.3673645163
 Sum(    2) =   0.2477252009
 Sum(    3) =   0.0993718758
 Sum(    4) =   0.0449027619
 Sum(    5) =   0.0646882769
 Sum(    6) =   0.0201084544
 Sum(    7) =   0.0363270241
 Sum(    8) =   0.0077032410
 Sum(    9) =   0.0087410072
 Sum(   10) =   0.0032277478
 Sum(   11) =   0.0041920787
 Sum(   12) =   0.0081633258
 Sum(   13) =   0.0013270914
 Sum(   14) =   0.0014725985
 Sum(   15) =   0.0033999326
 Sum(   16) =   0.0010569227
 Sum(   17) =   0.0012734829
 Sum(   18) =   0.0015136838
 Sum(   19) =   0.0008145505
 Sum(   20) =   0.0008833075
 Sum(   21) =   0.0012069940
 Sum(   22) =   0.0024574835
 Sum(   23) =   0.0006515836
 Sum(   24) =   0.0007230604
 Sum(   25) =   0.0008134040
 Sum(   26) =   0.0019897443
 Sum(   27) =   0.0007035392
 Sum(   28) =   0.0007321402
 Sum(   29) =   0.0009026995
 Sum(   30) =   0.0011455383
 Sum(   31) =   0.0006748952
 Sum(   32) =   0.0007260981
 Sum(   33) =   0.0007845037
 Sum(   34) =   0.0011567043
 Sum(   35) =   0.0022028564
 Sum(   36) =   0.0006386006
 Sum(   37) =   0.0006573956
 Sum(   38) =   0.0007582933
 Sum(   39) =   0.0008698252
 Sum(   40) =   0.0021580055
 Sum(   41) =   0.0005622552
 Sum(   42) =   0.0005933682
 Sum(   43) =   0.0006278299
 Sum(   44) =   0.0007962513
 Sum(   45) =   0.0010188756
 Sum(   46) =   0.0004992440
 Sum(   47) =   0.0005103341
 Sum(   48) =   0.0005668203
 Sum(   49) =   0.0006213037
 Sum(   50) =   0.0009297534
 Sum(   51) =   0.0017938024
 Sum(   52) =   0.0004254009
 Sum(   53) =   0.0004434925
 Sum(   54) =   0.0004628940
 Sum(   55) =   0.0005463428
 Sum(   56) =   0.0006316878
 Sum(   57) =   0.0015903201
 Sum(   58) =   0.0003676691
 Sum(   59) =   0.0003741006
 Sum(   60) =   0.0004055379
 Sum(   61) =   0.0004336230
 Sum(   62) =   0.0005583993
 Sum(   63) =   0.0007201887
 Sum(   64) =   0.0003099910
 Sum(   65) =   0.0003204653
 Sum(   66) =   0.0003314350
 Sum(   67) =   0.0003751673
 Sum(   68) =   0.0004143426
 Sum(   69) =   0.0006274896
 Sum(   70) =   0.0012174418
 Sum(   71) =   0.0002654548
 Sum(   72) =   0.0002692146
 Sum(   73) =   0.0002870434
 Sum(   74) =   0.0003022150
 Sum(   75) =   0.0003616061
 Sum(   76) =   0.0004207452
 Sum(   77) =   0.0010685381
 Sum(   78) =   0.0002236453
 Sum(   79) =   0.0002297999
 Sum(   80) =   0.0002361402
 Sum(   81) =   0.0002601663
 Sum(   82) =   0.0002800356
 Sum(   83) =   0.0003644165
 Sum(   84) =   0.0004723810
 Sum(   85) =   0.0001912149
 Sum(   86) =   0.0001934560
 Sum(   87) =   0.0002038364
 Sum(   88) =   0.0002123878
 Sum(   89) =   0.0002433340
 Sum(   90) =   0.0002702068
 Sum(   91) =   0.0004125132
 Sum(   92) =   0.0008038875
 Sum(   93) =   0.0001614852
 Sum(   94) =   0.0001651762
 Sum(   95) =   0.0001689363
 Sum(   96) =   0.0001826709
 Sum(   97) =   0.0001934514
 Sum(   98) =   0.0002336410
 Sum(   99) =   0.0002730759
 Sum(  100) =   0.0006979726
 Sum(  101) =   0.0001383442
 Sum(  102) =   0.0001397095
 Sum(  103) =   0.0001459161
 Sum(  104) =   0.0001509155
 Sum(  105) =   0.0001680602
 Sum(  106) =   0.0001817616
 Sum(  107) =   0.0002382748
 Sum(  108) =   0.0003100633
 Sum(  109) =   0.0001174123
 Sum(  110) =   0.0001196775
 Sum(  111) =   0.0001219670
 Sum(  112) =   0.0001301018
 Sum(  113) =   0.0001362598
 Sum(  114) =   0.0001574320
 Sum(  115) =   0.0001755166
 Sum(  116) =   0.0002695454
 Sum(  117) =   0.0005270302
 Total      =   0.9781629083
 Orbital     8 of  EP    1 symmetry
     Normalization coefficient =   1.01110069

 Normalization integral
 Sum(    1) =   0.8456215901
 Sum(    2) =   0.0155824257
 Sum(    3) =   0.0087936320
 Sum(    4) =   0.0283011905
 Sum(    5) =   0.0016308228
 Sum(    6) =   0.0111468464
 Sum(    7) =   0.0516078889
 Sum(    8) =   0.0003014066
 Sum(    9) =   0.0038492474
 Sum(   10) =   0.0108185158
 Sum(   11) =   0.0000820876
 Sum(   12) =   0.0002165862
 Sum(   13) =   0.0015389588
 Sum(   14) =   0.0037657796
 Sum(   15) =   0.0000354486
 Sum(   16) =   0.0000545231
 Sum(   17) =   0.0000767529
 Sum(   18) =   0.0001748347
 Sum(   19) =   0.0004861287
 Sum(   20) =   0.0000255408
 Sum(   21) =   0.0000333319
 Sum(   22) =   0.0000327721
 Sum(   23) =   0.0000719696
 Sum(   24) =   0.0001157395
 Sum(   25) =   0.0000186257
 Sum(   26) =   0.0000224226
 Sum(   27) =   0.0000643101
 Sum(   28) =   0.0000100217
 Sum(   29) =   0.0000215115
 Sum(   30) =   0.0000291264
 Sum(   31) =   0.0000134263
 Sum(   32) =   0.0000154157
 Sum(   33) =   0.0000254545
 Sum(   34) =   0.0000067163
 Sum(   35) =   0.0000141983
 Sum(   36) =   0.0000176287
 Sum(   37) =   0.0000515671
 Sum(   38) =   0.0000096014
 Sum(   39) =   0.0000106911
 Sum(   40) =   0.0000148071
 Sum(   41) =   0.0000045729
 Sum(   42) =   0.0000095637
 Sum(   43) =   0.0000112732
 Sum(   44) =   0.0000189395
 Sum(   45) =   0.0000068568
 Sum(   46) =   0.0000074749
 Sum(   47) =   0.0000094656
 Sum(   48) =   0.0000280695
 Sum(   49) =   0.0000032071
 Sum(   50) =   0.0000066548
 Sum(   51) =   0.0000075798
 Sum(   52) =   0.0000106602
 Sum(   53) =   0.0000048995
 Sum(   54) =   0.0000052598
 Sum(   55) =   0.0000063084
 Sum(   56) =   0.0000107291
 Sum(   57) =   0.0000022781
 Sum(   58) =   0.0000046990
 Sum(   59) =   0.0000052246
 Sum(   60) =   0.0000067072
 Sum(   61) =   0.0000200902
 Sum(   62) =   0.0000035318
 Sum(   63) =   0.0000037482
 Sum(   64) =   0.0000043352
 Sum(   65) =   0.0000061648
 Total      =   0.9849178385
 Orbital     9 of  A1P   1 symmetry
     Normalization coefficient =   1.00762747

 Normalization integral
 Sum(    1) =   0.2070880499
 Sum(    2) =   0.3768008047
 Sum(    3) =   0.0204050842
 Sum(    4) =   0.0396138258
 Sum(    5) =   0.1294062298
 Sum(    6) =   0.0039516306
 Sum(    7) =   0.0712002224
 Sum(    8) =   0.0054437064
 Sum(    9) =   0.0126824781
 Sum(   10) =   0.0014397406
 Sum(   11) =   0.0097651130
 Sum(   12) =   0.0310511138
 Sum(   13) =   0.0013187172
 Sum(   14) =   0.0029295521
 Sum(   15) =   0.0252020361
 Sum(   16) =   0.0006430711
 Sum(   17) =   0.0024729725
 Sum(   18) =   0.0055400042
 Sum(   19) =   0.0004446242
 Sum(   20) =   0.0009593426
 Sum(   21) =   0.0039135346
 Sum(   22) =   0.0114101932
 Sum(   23) =   0.0000688981
 Sum(   24) =   0.0003919331
 Sum(   25) =   0.0013846363
 Sum(   26) =   0.0059445053
 Sum(   27) =   0.0000547503
 Sum(   28) =   0.0001653955
 Sum(   29) =   0.0008954732
 Sum(   30) =   0.0016488013
 Sum(   31) =   0.0000296221
 Sum(   32) =   0.0001037214
 Sum(   33) =   0.0004418526
 Sum(   34) =   0.0009896203
 Sum(   35) =   0.0037565278
 Sum(   36) =   0.0000146380
 Sum(   37) =   0.0000628965
 Sum(   38) =   0.0002571653
 Sum(   39) =   0.0004856944
 Sum(   40) =   0.0022514749
 Sum(   41) =   0.0000121127
 Sum(   42) =   0.0000286505
 Sum(   43) =   0.0001637180
 Sum(   44) =   0.0002707613
 Sum(   45) =   0.0007813938
 Sum(   46) =   0.0000037496
 Sum(   47) =   0.0000266580
 Sum(   48) =   0.0000861956
 Sum(   49) =   0.0001781438
 Sum(   50) =   0.0004513378
 Sum(   51) =   0.0012762359
 Sum(   52) =   0.0000061574
 Sum(   53) =   0.0000096784
 Sum(   54) =   0.0000690430
 Sum(   55) =   0.0000933458
 Sum(   56) =   0.0002692363
 Sum(   57) =   0.0007335104
 Sum(   58) =   0.0000010904
 Sum(   59) =   0.0000130177
 Sum(   60) =   0.0000319635
 Sum(   61) =   0.0000756808
 Sum(   62) =   0.0001463779
 Sum(   63) =   0.0003042028
 Sum(   64) =   0.0000033286
 Sum(   65) =   0.0000033608
 Sum(   66) =   0.0000313640
 Sum(   67) =   0.0000351628
 Sum(   68) =   0.0001086915
 Sum(   69) =   0.0001633390
 Sum(   70) =   0.0006257411
 Sum(   71) =   0.0000003308
 Sum(   72) =   0.0000066016
 Sum(   73) =   0.0000122903
 Sum(   74) =   0.0000340740
 Sum(   75) =   0.0000539271
 Sum(   76) =   0.0001119317
 Sum(   77) =   0.0003420382
 Sum(   78) =   0.0000019099
 Sum(   79) =   0.0000011094
 Sum(   80) =   0.0000149191
 Sum(   81) =   0.0000135208
 Sum(   82) =   0.0000472753
 Sum(   83) =   0.0000546252
 Sum(   84) =   0.0001537796
 Sum(   85) =   0.0000001199
 Sum(   86) =   0.0000034277
 Sum(   87) =   0.0000047427
 Sum(   88) =   0.0000158420
 Sum(   89) =   0.0000208267
 Sum(   90) =   0.0000462851
 Sum(   91) =   0.0000773667
 Sum(   92) =   0.0002475144
 Sum(   93) =   0.0000011537
 Sum(   94) =   0.0000003193
 Sum(   95) =   0.0000073679
 Sum(   96) =   0.0000051047
 Sum(   97) =   0.0000215457
 Sum(   98) =   0.0000198936
 Sum(   99) =   0.0000574746
 Sum(  100) =   0.0001211069
 Sum(  101) =   0.0000000658
 Sum(  102) =   0.0000018331
 Sum(  103) =   0.0000018145
 Sum(  104) =   0.0000076053
 Sum(  105) =   0.0000082306
 Sum(  106) =   0.0000204159
 Sum(  107) =   0.0000262277
 Sum(  108) =   0.0000616833
 Sum(  109) =   0.0000007317
 Sum(  110) =   0.0000000783
 Sum(  111) =   0.0000038384
 Sum(  112) =   0.0000019153
 Sum(  113) =   0.0000104087
 Sum(  114) =   0.0000076223
 Sum(  115) =   0.0000247491
 Sum(  116) =   0.0000274202
 Sum(  117) =   0.0001187706
 Total      =   0.9904547377
 Orbital    10 of  EP    1 symmetry
     Normalization coefficient =   1.00480707

 Normalization integral
 Sum(    1) =   0.7535007162
 Sum(    2) =   0.0491109159
 Sum(    3) =   0.0900084989
 Sum(    4) =   0.0074417855
 Sum(    5) =   0.0149434025
 Sum(    6) =   0.0017444948
 Sum(    7) =   0.0413071449
 Sum(    8) =   0.0038301614
 Sum(    9) =   0.0004635237
 Sum(   10) =   0.0064164920
 Sum(   11) =   0.0010906639
 Sum(   12) =   0.0121321486
 Sum(   13) =   0.0001428320
 Sum(   14) =   0.0016776268
 Sum(   15) =   0.0003550285
 Sum(   16) =   0.0022840995
 Sum(   17) =   0.0000505305
 Sum(   18) =   0.0005474832
 Sum(   19) =   0.0043618164
 Sum(   20) =   0.0001332850
 Sum(   21) =   0.0007218731
 Sum(   22) =   0.0000203088
 Sum(   23) =   0.0002098638
 Sum(   24) =   0.0009625896
 Sum(   25) =   0.0000551532
 Sum(   26) =   0.0002739162
 Sum(   27) =   0.0018028619
 Sum(   28) =   0.0000086871
 Sum(   29) =   0.0000870580
 Sum(   30) =   0.0003349350
 Sum(   31) =   0.0000237616
 Sum(   32) =   0.0001120370
 Sum(   33) =   0.0004235205
 Sum(   34) =   0.0000038084
 Sum(   35) =   0.0000373659
 Sum(   36) =   0.0001314386
 Sum(   37) =   0.0007639874
 Sum(   38) =   0.0000104136
 Sum(   39) =   0.0000474446
 Sum(   40) =   0.0001501373
 Sum(   41) =   0.0000016854
 Sum(   42) =   0.0000162840
 Sum(   43) =   0.0000542510
 Sum(   44) =   0.0001808551
 Sum(   45) =   0.0000046410
 Sum(   46) =   0.0000206405
 Sum(   47) =   0.0000596208
 Sum(   48) =   0.0003175065
 Sum(   49) =   0.0000007700
 Sum(   50) =   0.0000073542
 Sum(   51) =   0.0000236278
 Sum(   52) =   0.0000658591
 Total      =   0.9984769070
 Orbital    11 of  A2P   1 symmetry
     Normalization coefficient =   1.00076242

 Normalization integral
 Sum(    1) =   0.4446029981
 Sum(    2) =   0.2435265929
 Sum(    3) =   0.0812812395
 Sum(    4) =   0.0617724379
 Sum(    5) =   0.0403909957
 Sum(    6) =   0.0192474029
 Sum(    7) =   0.0235918167
 Sum(    8) =   0.0190955061
 Sum(    9) =   0.0075064957
 Sum(   10) =   0.0116835795
 Sum(   11) =   0.0085872234
 Sum(   12) =   0.0047171312
 Sum(   13) =   0.0030103857
 Sum(   14) =   0.0051429750
 Sum(   15) =   0.0037246885
 Sum(   16) =   0.0026734987
 Sum(   17) =   0.0012947293
 Sum(   18) =   0.0023209988
 Sum(   19) =   0.0012132493
 Sum(   20) =   0.0017032340
 Sum(   21) =   0.0013669665
 Sum(   22) =   0.0006091573
 Sum(   23) =   0.0011236751
 Sum(   24) =   0.0007745612
 Sum(   25) =   0.0008509955
 Sum(   26) =   0.0007258438
 Sum(   27) =   0.0003687788
 Sum(   28) =   0.0003135169
 Sum(   29) =   0.0005891315
 Sum(   30) =   0.0004571718
 Sum(   31) =   0.0004509512
 Sum(   32) =   0.0003994256
 Sum(   33) =   0.0002687020
 Sum(   34) =   0.0001670201
 Sum(   35) =   0.0003178695
 Sum(   36) =   0.0002635192
 Sum(   37) =   0.0001314367
 Sum(   38) =   0.0002417038
 Sum(   39) =   0.0002195778
 Sum(   40) =   0.0001668360
 Sum(   41) =   0.0000891969
 Sum(   42) =   0.0001713187
 Sum(   43) =   0.0001480918
 Sum(   44) =   0.0000980147
 Sum(   45) =   0.0001288370
 Sum(   46) =   0.0001191621
 Sum(   47) =   0.0000969802
 Sum(   48) =   0.0000477484
 Sum(   49) =   0.0000472313
 Sum(   50) =   0.0000913363
 Sum(   51) =   0.0000812424
 Sum(   52) =   0.0000608408
 Sum(   53) =   0.0000685766
 Sum(   54) =   0.0000642719
 Sum(   55) =   0.0000546604
 Sum(   56) =   0.0000357574
 Sum(   57) =   0.0000254366
 Sum(   58) =   0.0000494466
 Sum(   59) =   0.0000448969
 Sum(   60) =   0.0000360689
 Sum(   61) =   0.0000175889
 Total      =   0.9984707239
 Orbital    12 of  A2PP  1 symmetry
     Normalization coefficient =   1.00076552

 Normalization integral
 Sum(    1) =   0.3486276059
 Sum(    2) =   0.1282459931
 Sum(    3) =   0.1417035584
 Sum(    4) =   0.0605789596
 Sum(    5) =   0.0454342063
 Sum(    6) =   0.0466545968
 Sum(    7) =   0.0307919434
 Sum(    8) =   0.0255629272
 Sum(    9) =   0.0224953628
 Sum(   10) =   0.0183468492
 Sum(   11) =   0.0149920051
 Sum(   12) =   0.0107085630
 Sum(   13) =   0.0112843677
 Sum(   14) =   0.0104783340
 Sum(   15) =   0.0063618547
 Sum(   16) =   0.0077058184
 Sum(   17) =   0.0068146740
 Sum(   18) =   0.0057924648
 Sum(   19) =   0.0048435613
 Sum(   20) =   0.0046129120
 Sum(   21) =   0.0035475544
 Sum(   22) =   0.0024832824
 Sum(   23) =   0.0032401125
 Sum(   24) =   0.0029806252
 Sum(   25) =   0.0026967520
 Sum(   26) =   0.0015788294
 Sum(   27) =   0.0021253271
 Sum(   28) =   0.0020528711
 Sum(   29) =   0.0017335383
 Sum(   30) =   0.0014498650
 Sum(   31) =   0.0014643906
 Sum(   32) =   0.0013782008
 Sum(   33) =   0.0012863187
 Sum(   34) =   0.0009605649
 Sum(   35) =   0.0006650044
 Sum(   36) =   0.0010118891
 Sum(   37) =   0.0009859425
 Sum(   38) =   0.0008745840
 Sum(   39) =   0.0007808767
 Sum(   40) =   0.0004479329
 Sum(   41) =   0.0007266006
 Sum(   42) =   0.0006938110
 Sum(   43) =   0.0006594061
 Sum(   44) =   0.0005434678
 Sum(   45) =   0.0004503005
 Sum(   46) =   0.0005229039
 Sum(   47) =   0.0005124454
 Sum(   48) =   0.0004683035
 Sum(   49) =   0.0004322792
 Sum(   50) =   0.0003172410
 Sum(   51) =   0.0002181023
 Sum(   52) =   0.0003836373
 Sum(   53) =   0.0003699333
 Sum(   54) =   0.0003557045
 Sum(   55) =   0.0003091545
 Sum(   56) =   0.0002738217
 Sum(   57) =   0.0001550320
 Sum(   58) =   0.0002791808
 Sum(   59) =   0.0002747017
 Sum(   60) =   0.0002560094
 Sum(   61) =   0.0002410472
 Sum(   62) =   0.0001957080
 Sum(   63) =   0.0001611707
 Sum(   64) =   0.0002051219
 Sum(   65) =   0.0001991757
 Sum(   66) =   0.0001930469
 Sum(   67) =   0.0001733762
 Sum(   68) =   0.0001589277
 Sum(   69) =   0.0001153009
 Sum(   70) =   0.0000788897
 Sum(   71) =   0.0001492645
 Sum(   72) =   0.0001473004
 Sum(   73) =   0.0001391691
 Sum(   74) =   0.0001327456
 Sum(   75) =   0.0001138752
 Sum(   76) =   0.0001003183
 Sum(   77) =   0.0000562841
 Sum(   78) =   0.0001091526
 Sum(   79) =   0.0001065328
 Sum(   80) =   0.0001038469
 Sum(   81) =   0.0000953397
 Sum(   82) =   0.0000892214
 Sum(   83) =   0.0000717053
 Sum(   84) =   0.0000587981
 Sum(   85) =   0.0000791010
 Sum(   86) =   0.0000782317
 Sum(   87) =   0.0000746542
 Sum(   88) =   0.0000718545
 Sum(   89) =   0.0000637953
 Sum(   90) =   0.0000581990
 Sum(   91) =   0.0000418797
 Sum(   92) =   0.0000285542
 Sum(   93) =   0.0000580248
 Sum(   94) =   0.0000568525
 Sum(   95) =   0.0000556555
 Sum(   96) =   0.0000519003
 Sum(   97) =   0.0000492386
 Sum(   98) =   0.0000418569
 Sum(   99) =   0.0000367314
 Sum(  100) =   0.0000204710
 Sum(  101) =   0.0000426245
 Sum(  102) =   0.0000422273
 Sum(  103) =   0.0000406002
 Sum(  104) =   0.0000393357
 Sum(  105) =   0.0000357473
 Sum(  106) =   0.0000333099
 Sum(  107) =   0.0000265739
 Sum(  108) =   0.0000217211
 Total      =   0.9983275155
 Orbital    13 of  EPP   1 symmetry
     Normalization coefficient =   1.00083729

 Normalization integral
 Sum(    1) =   0.1815001747
 Sum(    2) =   0.1234138173
 Sum(    3) =   0.3822053590
 Sum(    4) =   0.0460756349
 Sum(    5) =   0.0800727337
 Sum(    6) =   0.0145921902
 Sum(    7) =   0.0674309987
 Sum(    8) =   0.0199625123
 Sum(    9) =   0.0052429039
 Sum(   10) =   0.0146929116
 Sum(   11) =   0.0065526106
 Sum(   12) =   0.0172396866
 Sum(   13) =   0.0020798465
 Sum(   14) =   0.0050611602
 Sum(   15) =   0.0024067838
 Sum(   16) =   0.0037018612
 Sum(   17) =   0.0007930161
 Sum(   18) =   0.0018063956
 Sum(   19) =   0.0050234107
 Sum(   20) =   0.0010005852
 Sum(   21) =   0.0013058129
 Sum(   22) =   0.0003715261
 Sum(   23) =   0.0008158704
 Sum(   24) =   0.0013122345
 Sum(   25) =   0.0004859261
 Sum(   26) =   0.0005849844
 Sum(   27) =   0.0016778024
 Sum(   28) =   0.0001960692
 Sum(   29) =   0.0004208600
 Sum(   30) =   0.0005698435
 Sum(   31) =   0.0002674659
 Sum(   32) =   0.0003070987
 Sum(   33) =   0.0005070844
 Sum(   34) =   0.0001131170
 Sum(   35) =   0.0002391284
 Sum(   36) =   0.0002969040
 Sum(   37) =   0.0008685031
 Sum(   38) =   0.0001594018
 Sum(   39) =   0.0001774937
 Sum(   40) =   0.0002458285
 Sum(   41) =   0.0000697175
 Sum(   42) =   0.0001458076
 Sum(   43) =   0.0001718711
 Sum(   44) =   0.0002887519
 Sum(   45) =   0.0001021549
 Sum(   46) =   0.0001113639
 Sum(   47) =   0.0001410228
 Sum(   48) =   0.0004181961
 Sum(   49) =   0.0000458188
 Sum(   50) =   0.0000950749
 Sum(   51) =   0.0001082902
 Sum(   52) =   0.0001522996
 Sum(   53) =   0.0000688446
 Sum(   54) =   0.0000739082
 Sum(   55) =   0.0000886415
 Sum(   56) =   0.0001507596
 Sum(   57) =   0.0000315542
 Sum(   58) =   0.0000650878
 Sum(   59) =   0.0000723682
 Sum(   60) =   0.0000929038
 Sum(   61) =   0.0002782789
 Sum(   62) =   0.0000488296
 Sum(   63) =   0.0000518216
 Sum(   64) =   0.0000599374
 Sum(   65) =   0.0000852342
 Total      =   0.9947960861
 Orbital    14 of  A1P   1 symmetry
     Normalization coefficient =   1.00261216

 Normalization integral
 Sum(    1) =   0.2574850172
 Sum(    2) =   0.2048275857
 Sum(    3) =   0.0869967139
 Sum(    4) =   0.0539858257
 Sum(    5) =   0.1410498304
 Sum(    6) =   0.0277699832
 Sum(    7) =   0.0562233042
 Sum(    8) =   0.0149289172
 Sum(    9) =   0.0226167370
 Sum(   10) =   0.0093131433
 Sum(   11) =   0.0113050286
 Sum(   12) =   0.0256556632
 Sum(   13) =   0.0050598418
 Sum(   14) =   0.0064841726
 Sum(   15) =   0.0119033304
 Sum(   16) =   0.0035619813
 Sum(   17) =   0.0039225323
 Sum(   18) =   0.0056870760
 Sum(   19) =   0.0019120824
 Sum(   20) =   0.0022444315
 Sum(   21) =   0.0027140053
 Sum(   22) =   0.0069022408
 Sum(   23) =   0.0011941685
 Sum(   24) =   0.0012629272
 Sum(   25) =   0.0016069825
 Sum(   26) =   0.0034160323
 Sum(   27) =   0.0007544592
 Sum(   28) =   0.0008088668
 Sum(   29) =   0.0009689437
 Sum(   30) =   0.0013411268
 Sum(   31) =   0.0005142594
 Sum(   32) =   0.0005601042
 Sum(   33) =   0.0006044849
 Sum(   34) =   0.0009237603
 Sum(   35) =   0.0017560363
 Sum(   36) =   0.0003507497
 Sum(   37) =   0.0003525411
 Sum(   38) =   0.0004353606
 Sum(   39) =   0.0004655563
 Sum(   40) =   0.0013183135
 Sum(   41) =   0.0002516751
 Sum(   42) =   0.0002799249
 Sum(   43) =   0.0002707856
 Sum(   44) =   0.0004010661
 Sum(   45) =   0.0004308275
 Sum(   46) =   0.0001849786
 Sum(   47) =   0.0001785407
 Sum(   48) =   0.0002249422
 Sum(   49) =   0.0002080522
 Sum(   50) =   0.0003987091
 Sum(   51) =   0.0005840131
 Sum(   52) =   0.0001386016
 Sum(   53) =   0.0001550474
 Sum(   54) =   0.0001417506
 Sum(   55) =   0.0002062942
 Sum(   56) =   0.0001837294
 Sum(   57) =   0.0006516533
 Sum(   58) =   0.0001067213
 Sum(   59) =   0.0001011958
 Sum(   60) =   0.0001270276
 Sum(   61) =   0.0001101219
 Sum(   62) =   0.0001895217
 Sum(   63) =   0.0001733007
 Sum(   64) =   0.0000823479
 Sum(   65) =   0.0000916971
 Sum(   66) =   0.0000820751
 Sum(   67) =   0.0001159660
 Sum(   68) =   0.0000961733
 Sum(   69) =   0.0002099237
 Sum(   70) =   0.0002667130
 Sum(   71) =   0.0000657014
 Sum(   72) =   0.0000620068
 Sum(   73) =   0.0000765291
 Sum(   74) =   0.0000649987
 Sum(   75) =   0.0001040133
 Sum(   76) =   0.0000848885
 Sum(   77) =   0.0003318837
 Sum(   78) =   0.0000525837
 Sum(   79) =   0.0000579506
 Sum(   80) =   0.0000518501
 Sum(   81) =   0.0000704387
 Sum(   82) =   0.0000575581
 Sum(   83) =   0.0001059789
 Sum(   84) =   0.0000911785
 Sum(   85) =   0.0000431052
 Sum(   86) =   0.0000407842
 Sum(   87) =   0.0000491687
 Sum(   88) =   0.0000419233
 Sum(   89) =   0.0000628247
 Sum(   90) =   0.0000500272
 Sum(   91) =   0.0001139887
 Sum(   92) =   0.0001399420
 Sum(   93) =   0.0000353476
 Sum(   94) =   0.0000385222
 Sum(   95) =   0.0000347145
 Sum(   96) =   0.0000453888
 Sum(   97) =   0.0000373389
 Sum(   98) =   0.0000618336
 Sum(   99) =   0.0000495547
 Sum(  100) =   0.0001966590
 Sum(  101) =   0.0000296407
 Sum(  102) =   0.0000281846
 Sum(  103) =   0.0000331958
 Sum(  104) =   0.0000286665
 Sum(  105) =   0.0000405822
 Sum(  106) =   0.0000325163
 Sum(  107) =   0.0000610408
 Sum(  108) =   0.0000522677
 Sum(  109) =   0.0000250147
 Sum(  110) =   0.0000269473
 Sum(  111) =   0.0000245785
 Sum(  112) =   0.0000309464
 Sum(  113) =   0.0000259666
 Sum(  114) =   0.0000395378
 Sum(  115) =   0.0000316281
 Sum(  116) =   0.0000714306
 Sum(  117) =   0.0000898148
 Total      =   0.9908181370
 Orbital    15 of  EP    1 symmetry
     Normalization coefficient =   1.00462279

 Normalization integral
 Sum(    1) =   0.4900370748
 Sum(    2) =   0.0782426713
 Sum(    3) =   0.0315277891
 Sum(    4) =   0.0130827843
 Sum(    5) =   0.1681085394
 Sum(    6) =   0.0211055141
 Sum(    7) =   0.0823259915
 Sum(    8) =   0.0039287936
 Sum(    9) =   0.0149509998
 Sum(   10) =   0.0069982182
 Sum(   11) =   0.0140874646
 Sum(   12) =   0.0164861122
 Sum(   13) =   0.0014695977
 Sum(   14) =   0.0024083635
 Sum(   15) =   0.0094555857
 Sum(   16) =   0.0024482070
 Sum(   17) =   0.0043337336
 Sum(   18) =   0.0032983729
 Sum(   19) =   0.0006346014
 Sum(   20) =   0.0005665098
 Sum(   21) =   0.0021748012
 Sum(   22) =   0.0032690072
 Sum(   23) =   0.0004036807
 Sum(   24) =   0.0008731408
 Sum(   25) =   0.0004213587
 Sum(   26) =   0.0045287516
 Sum(   27) =   0.0002844496
 Sum(   28) =   0.0001875337
 Sum(   29) =   0.0007482092
 Sum(   30) =   0.0004412544
 Sum(   31) =   0.0001727268
 Sum(   32) =   0.0003527953
 Sum(   33) =   0.0001409658
 Sum(   34) =   0.0010044484
 Sum(   35) =   0.0005689253
 Sum(   36) =   0.0001340212
 Sum(   37) =   0.0000823269
 Sum(   38) =   0.0002993948
 Sum(   39) =   0.0001228026
 Sum(   40) =   0.0014671206
 Sum(   41) =   0.0000736292
 Sum(   42) =   0.0001468721
 Sum(   43) =   0.0000513293
 Sum(   44) =   0.0003433641
 Sum(   45) =   0.0001020658
 Sum(   46) =   0.0000674815
 Sum(   47) =   0.0000404368
 Sum(   48) =   0.0001358382
 Sum(   49) =   0.0000447203
 Sum(   50) =   0.0003649866
 Sum(   51) =   0.0002036307
 Sum(   52) =   0.0000387096
 Sum(   53) =   0.0000727749
 Sum(   54) =   0.0000250553
 Sum(   55) =   0.0001493363
 Sum(   56) =   0.0000338458
 Sum(   57) =   0.0006657744
 Sum(   58) =   0.0000363580
 Sum(   59) =   0.0000216656
 Sum(   60) =   0.0000679107
 Sum(   61) =   0.0000193363
 Sum(   62) =   0.0001471781
 Sum(   63) =   0.0000424772
 Sum(   64) =   0.0000213115
 Sum(   65) =   0.0000382842
 Sum(   66) =   0.0000130674
 Sum(   67) =   0.0000718580
 Sum(   68) =   0.0000130679
 Sum(   69) =   0.0001787890
 Sum(   70) =   0.0000549376
 Sum(   71) =   0.0000204578
 Sum(   72) =   0.0000123082
 Sum(   73) =   0.0000358884
 Sum(   74) =   0.0000093716
 Sum(   75) =   0.0000685518
 Sum(   76) =   0.0000138706
 Sum(   77) =   0.0002892432
 Sum(   78) =   0.0000124447
 Sum(   79) =   0.0000212069
 Sum(   80) =   0.0000075660
 Sum(   81) =   0.0000369283
 Sum(   82) =   0.0000060181
 Sum(   83) =   0.0000745595
 Sum(   84) =   0.0000113440
 Sum(   85) =   0.0000119441
 Sum(   86) =   0.0000074377
 Sum(   87) =   0.0000197030
 Sum(   88) =   0.0000052289
 Sum(   89) =   0.0000343157
 Sum(   90) =   0.0000056734
 Sum(   91) =   0.0000806643
 Sum(   92) =   0.0000221812
 Sum(   93) =   0.0000074827
 Sum(   94) =   0.0000120532
 Sum(   95) =   0.0000046806
 Sum(   96) =   0.0000196556
 Sum(   97) =   0.0000033058
 Sum(   98) =   0.0000350974
 Sum(   99) =   0.0000039577
 Sum(  100) =   0.0001401687
 Sum(  101) =   0.0000071353
 Sum(  102) =   0.0000046600
 Sum(  103) =   0.0000111043
 Sum(  104) =   0.0000032362
 Sum(  105) =   0.0000179694
 Sum(  106) =   0.0000028806
 Sum(  107) =   0.0000343208
 Sum(  108) =   0.0000051397
 Sum(  109) =   0.0000047246
 Sum(  110) =   0.0000071791
 Sum(  111) =   0.0000031136
 Sum(  112) =   0.0000110280
 Sum(  113) =   0.0000021606
 Sum(  114) =   0.0000180371
 Sum(  115) =   0.0000019710
 Sum(  116) =   0.0000402714
 Sum(  117) =   0.0000061416
 Total      =   0.9876751142
 Orbital    16 of  EP    1 symmetry
     Normalization coefficient =   1.00622000

 Normalization integral
 Sum(    1) =   0.2772943676
 Sum(    2) =   0.1160287933
 Sum(    3) =   0.4614993853
 Sum(    4) =   0.0234523449
 Sum(    5) =   0.0548143681
 Sum(    6) =   0.0044374279
 Sum(    7) =   0.0205023984
 Sum(    8) =   0.0095129740
 Sum(    9) =   0.0013529800
 Sum(   10) =   0.0037909013
 Sum(   11) =   0.0028426647
 Sum(   12) =   0.0075070230
 Sum(   13) =   0.0005764838
 Sum(   14) =   0.0014022305
 Sum(   15) =   0.0006946445
 Sum(   16) =   0.0010684285
 Sum(   17) =   0.0002743045
 Sum(   18) =   0.0006248329
 Sum(   19) =   0.0017376021
 Sum(   20) =   0.0003060296
 Sum(   21) =   0.0003993838
 Sum(   22) =   0.0001372191
 Sum(   23) =   0.0003013329
 Sum(   24) =   0.0004846608
 Sum(   25) =   0.0001504566
 Sum(   26) =   0.0001811281
 Sum(   27) =   0.0005194986
 Sum(   28) =   0.0000704841
 Sum(   29) =   0.0001512932
 Sum(   30) =   0.0002048512
 Sum(   31) =   0.0000810666
 Sum(   32) =   0.0000930792
 Sum(   33) =   0.0001536942
 Sum(   34) =   0.0000377162
 Sum(   35) =   0.0000797319
 Sum(   36) =   0.0000989961
 Sum(   37) =   0.0002895863
 Sum(   38) =   0.0000460866
 Sum(   39) =   0.0000513174
 Sum(   40) =   0.0000710751
 Sum(   41) =   0.0000211005
 Sum(   42) =   0.0000441297
 Sum(   43) =   0.0000520181
 Sum(   44) =   0.0000873941
 Sum(   45) =   0.0000273085
 Sum(   46) =   0.0000297704
 Sum(   47) =   0.0000376992
 Sum(   48) =   0.0001117982
 Sum(   49) =   0.0000123946
 Sum(   50) =   0.0000257190
 Sum(   51) =   0.0000292941
 Sum(   52) =   0.0000411998
 Sum(   53) =   0.0000164286
 Sum(   54) =   0.0000176369
 Sum(   55) =   0.0000211529
 Sum(   56) =   0.0000359775
 Sum(   57) =   0.0000075459
 Sum(   58) =   0.0000155652
 Sum(   59) =   0.0000173062
 Sum(   60) =   0.0000222174
 Sum(   61) =   0.0000665514
 Sum(   62) =   0.0000102538
 Sum(   63) =   0.0000108821
 Sum(   64) =   0.0000125864
 Sum(   65) =   0.0000178990
 Total      =   0.9941146725
 Orbital    17 of  A1P   1 symmetry
     Normalization coefficient =   1.00295572

 Normalization integral
 Sum(    1) =   0.2919876771
 Sum(    2) =   0.1484425601
 Sum(    3) =   0.0519591115
 Sum(    4) =   0.0146451521
 Sum(    5) =   0.2367566560
 Sum(    6) =   0.0095718379
 Sum(    7) =   0.1508559359
 Sum(    8) =   0.0020850585
 Sum(    9) =   0.0221597214
 Sum(   10) =   0.0012818165
 Sum(   11) =   0.0155226934
 Sum(   12) =   0.0055264254
 Sum(   13) =   0.0004452309
 Sum(   14) =   0.0038227857
 Sum(   15) =   0.0071408688
 Sum(   16) =   0.0002686035
 Sum(   17) =   0.0030859748
 Sum(   18) =   0.0011251968
 Sum(   19) =   0.0001855483
 Sum(   20) =   0.0009251586
 Sum(   21) =   0.0015005157
 Sum(   22) =   0.0087323343
 Sum(   23) =   0.0000540370
 Sum(   24) =   0.0007805196
 Sum(   25) =   0.0002647501
 Sum(   26) =   0.0065663770
 Sum(   27) =   0.0000204883
 Sum(   28) =   0.0002154855
 Sum(   29) =   0.0003609783
 Sum(   30) =   0.0013715473
 Sum(   31) =   0.0000203298
 Sum(   32) =   0.0002548574
 Sum(   33) =   0.0000670577
 Sum(   34) =   0.0012091079
 Sum(   35) =   0.0011450368
 Sum(   36) =   0.0000090812
 Sum(   37) =   0.0000639857
 Sum(   38) =   0.0001262348
 Sum(   39) =   0.0003621970
 Sum(   40) =   0.0011944071
 Sum(   41) =   0.0000072693
 Sum(   42) =   0.0000936018
 Sum(   43) =   0.0000189567
 Sum(   44) =   0.0003695168
 Sum(   45) =   0.0002140908
 Sum(   46) =   0.0000046822
 Sum(   47) =   0.0000210644
 Sum(   48) =   0.0000526065
 Sum(   49) =   0.0001172982
 Sum(   50) =   0.0002708198
 Sum(   51) =   0.0008112151
 Sum(   52) =   0.0000035067
 Sum(   53) =   0.0000394844
 Sum(   54) =   0.0000065063
 Sum(   55) =   0.0001399771
 Sum(   56) =   0.0000673893
 Sum(   57) =   0.0008103801
 Sum(   58) =   0.0000028329
 Sum(   59) =   0.0000076132
 Sum(   60) =   0.0000246366
 Sum(   61) =   0.0000428512
 Sum(   62) =   0.0001001524
 Sum(   63) =   0.0001751893
 Sum(   64) =   0.0000018894
 Sum(   65) =   0.0000180592
 Sum(   66) =   0.0000022703
 Sum(   67) =   0.0000591004
 Sum(   68) =   0.0000243270
 Sum(   69) =   0.0001942334
 Sum(   70) =   0.0001969594
 Sum(   71) =   0.0000017595
 Sum(   72) =   0.0000029877
 Sum(   73) =   0.0000119805
 Sum(   74) =   0.0000166852
 Sum(   75) =   0.0000420779
 Sum(   76) =   0.0000584963
 Sum(   77) =   0.0002462452
 Sum(   78) =   0.0000011704
 Sum(   79) =   0.0000088453
 Sum(   80) =   0.0000007177
 Sum(   81) =   0.0000267372
 Sum(   82) =   0.0000089483
 Sum(   83) =   0.0000721644
 Sum(   84) =   0.0000434711
 Sum(   85) =   0.0000010849
 Sum(   86) =   0.0000012918
 Sum(   87) =   0.0000058951
 Sum(   88) =   0.0000067885
 Sum(   89) =   0.0000185881
 Sum(   90) =   0.0000220387
 Sum(   91) =   0.0000610740
 Sum(   92) =   0.0001250150
 Sum(   93) =   0.0000007923
 Sum(   94) =   0.0000045779
 Sum(   95) =   0.0000001968
 Sum(   96) =   0.0000127086
 Sum(   97) =   0.0000031944
 Sum(   98) =   0.0000304795
 Sum(   99) =   0.0000139194
 Sum(  100) =   0.0001468209
 Sum(  101) =   0.0000006649
 Sum(  102) =   0.0000006211
 Sum(  103) =   0.0000029453
 Sum(  104) =   0.0000028854
 Sum(  105) =   0.0000084983
 Sum(  106) =   0.0000088775
 Sum(  107) =   0.0000228604
 Sum(  108) =   0.0000290322
 Sum(  109) =   0.0000005615
 Sum(  110) =   0.0000025217
 Sum(  111) =   0.0000000596
 Sum(  112) =   0.0000064196
 Sum(  113) =   0.0000011173
 Sum(  114) =   0.0000141043
 Sum(  115) =   0.0000049019
 Sum(  116) =   0.0000382234
 Sum(  117) =   0.0000314581
 Total      =   0.9971843272
 Orbital    18 of  EP    1 symmetry
     Normalization coefficient =   1.00141082

 Normalization integral
 Sum(    1) =   0.3380069670
 Sum(    2) =   0.0862391511
 Sum(    3) =   0.2397962234
 Sum(    4) =   0.0527893121
 Sum(    5) =   0.0926228717
 Sum(    6) =   0.0238437418
 Sum(    7) =   0.0292256150
 Sum(    8) =   0.0344240591
 Sum(    9) =   0.0106085358
 Sum(   10) =   0.0165117889
 Sum(   11) =   0.0142809032
 Sum(   12) =   0.0078447818
 Sum(   13) =   0.0046091635
 Sum(   14) =   0.0078743440
 Sum(   15) =   0.0060962429
 Sum(   16) =   0.0043757477
 Sum(   17) =   0.0020546610
 Sum(   18) =   0.0036832917
 Sum(   19) =   0.0019253570
 Sum(   20) =   0.0027815780
 Sum(   21) =   0.0022324143
 Sum(   22) =   0.0009853368
 Sum(   23) =   0.0018175904
 Sum(   24) =   0.0012528845
 Sum(   25) =   0.0013895411
 Sum(   26) =   0.0011851881
 Sum(   27) =   0.0006021574
 Sum(   28) =   0.0005102441
 Sum(   29) =   0.0009588027
 Sum(   30) =   0.0007440402
 Sum(   31) =   0.0007363310
 Sum(   32) =   0.0006521979
 Sum(   33) =   0.0004387473
 Sum(   34) =   0.0002724755
 Sum(   35) =   0.0005185700
 Sum(   36) =   0.0004299034
 Sum(   37) =   0.0002144249
 Sum(   38) =   0.0003946656
 Sum(   39) =   0.0003585371
 Sum(   40) =   0.0002724179
 Sum(   41) =   0.0001455927
 Sum(   42) =   0.0002796370
 Sum(   43) =   0.0002417247
 Sum(   44) =   0.0001599857
 Sum(   45) =   0.0002103715
 Sum(   46) =   0.0001945739
 Sum(   47) =   0.0001583542
 Sum(   48) =   0.0000779660
 Sum(   49) =   0.0000771124
 Sum(   50) =   0.0001491207
 Sum(   51) =   0.0001326409
 Sum(   52) =   0.0000993321
 Sum(   53) =   0.0001119754
 Sum(   54) =   0.0001049465
 Sum(   55) =   0.0000892522
 Sum(   56) =   0.0000583865
 Sum(   57) =   0.0000415317
 Sum(   58) =   0.0000807342
 Sum(   59) =   0.0000733055
 Sum(   60) =   0.0000588916
 Sum(   61) =   0.0000287184
 Total      =   0.9981349614
 Orbital    19 of  A2PP  1 symmetry
     Normalization coefficient =   1.00093383

 Normalization integral
 Sum(    1) =   0.0696864508
 Sum(    2) =   0.3207943052
 Sum(    3) =   0.0222667113
 Sum(    4) =   0.0268449005
 Sum(    5) =   0.2063914545
 Sum(    6) =   0.0048975352
 Sum(    7) =   0.1189231214
 Sum(    8) =   0.0074736638
 Sum(    9) =   0.0238656627
 Sum(   10) =   0.0011226661
 Sum(   11) =   0.0134615296
 Sum(   12) =   0.0567546379
 Sum(   13) =   0.0018307126
 Sum(   14) =   0.0054175833
 Sum(   15) =   0.0322118272
 Sum(   16) =   0.0004241518
 Sum(   17) =   0.0026882471
 Sum(   18) =   0.0087959870
 Sum(   19) =   0.0005124937
 Sum(   20) =   0.0017375596
 Sum(   21) =   0.0049525797
 Sum(   22) =   0.0190910412
 Sum(   23) =   0.0001245215
 Sum(   24) =   0.0005625315
 Sum(   25) =   0.0023506369
 Sum(   26) =   0.0091775731
 Sum(   27) =   0.0000541377
 Sum(   28) =   0.0004240715
 Sum(   29) =   0.0011137400
 Sum(   30) =   0.0031448969
 Sum(   31) =   0.0000648242
 Sum(   32) =   0.0001329085
 Sum(   33) =   0.0007970751
 Sum(   34) =   0.0014685761
 Sum(   35) =   0.0064988765
 Sum(   36) =   0.0000126485
 Sum(   37) =   0.0001804976
 Sum(   38) =   0.0002975848
 Sum(   39) =   0.0010075161
 Sum(   40) =   0.0030014506
 Sum(   41) =   0.0000348747
 Sum(   42) =   0.0000333295
 Sum(   43) =   0.0003166673
 Sum(   44) =   0.0003863883
 Sum(   45) =   0.0014109540
 Sum(   46) =   0.0000029852
 Sum(   47) =   0.0000829183
 Sum(   48) =   0.0000901485
 Sum(   49) =   0.0003910021
 Sum(   50) =   0.0005772784
 Sum(   51) =   0.0025244608
 Sum(   52) =   0.0000203645
 Sum(   53) =   0.0000089745
 Sum(   54) =   0.0001431117
 Sum(   55) =   0.0001233046
 Sum(   56) =   0.0005083208
 Sum(   57) =   0.0010554649
 Sum(   58) =   0.0000019628
 Sum(   59) =   0.0000430456
 Sum(   60) =   0.0000294294
 Sum(   61) =   0.0001743624
 Sum(   62) =   0.0001766782
 Sum(   63) =   0.0006242852
 Sum(   64) =   0.0000122998
 Sum(   65) =   0.0000022844
 Sum(   66) =   0.0000695911
 Sum(   67) =   0.0000420441
 Sum(   68) =   0.0002147371
 Sum(   69) =   0.0002222895
 Sum(   70) =   0.0011746190
 Sum(   71) =   0.0000016653
 Sum(   72) =   0.0000232750
 Sum(   73) =   0.0000094298
 Sum(   74) =   0.0000826768
 Sum(   75) =   0.0000600346
 Sum(   76) =   0.0002388969
 Sum(   77) =   0.0004334305
 Sum(   78) =   0.0000076578
 Sum(   79) =   0.0000005486
 Sum(   80) =   0.0000354161
 Sum(   81) =   0.0000141268
 Sum(   82) =   0.0000979351
 Sum(   83) =   0.0000691886
 Sum(   84) =   0.0002993055
 Sum(   85) =   0.0000014804
 Sum(   86) =   0.0000130011
 Sum(   87) =   0.0000027961
 Sum(   88) =   0.0000408182
 Sum(   89) =   0.0000206953
 Sum(   90) =   0.0001034291
 Sum(   91) =   0.0000914392
 Sum(   92) =   0.0005137496
 Sum(   93) =   0.0000048931
 Sum(   94) =   0.0000002499
 Sum(   95) =   0.0000186808
 Sum(   96) =   0.0000044132
 Sum(   97) =   0.0000468940
 Sum(   98) =   0.0000229399
 Sum(   99) =   0.0001162903
 Sum(  100) =   0.0001560285
 Sum(  101) =   0.0000012682
 Sum(  102) =   0.0000075129
 Sum(  103) =   0.0000007428
 Sum(  104) =   0.0000209705
 Sum(  105) =   0.0000069755
 Sum(  106) =   0.0000481216
 Sum(  107) =   0.0000282068
 Sum(  108) =   0.0001337054
 Sum(  109) =   0.0000032295
 Sum(  110) =   0.0000002882
 Sum(  111) =   0.0000103665
 Sum(  112) =   0.0000012581
 Sum(  113) =   0.0000238319
 Sum(  114) =   0.0000077561
 Sum(  115) =   0.0000521744
 Sum(  116) =   0.0000326623
 Sum(  117) =   0.0002382876
 Total      =   0.9942058102
 Orbital    20 of  EP    1 symmetry
     Normalization coefficient =   1.00290975

 Normalization integral
 Sum(    1) =   0.5461949536
 Sum(    2) =   0.0512684472
 Sum(    3) =   0.2282758254
 Sum(    4) =   0.0100114330
 Sum(    5) =   0.0290370632
 Sum(    6) =   0.0025892700
 Sum(    7) =   0.0613102155
 Sum(    8) =   0.0067043493
 Sum(    9) =   0.0007383074
 Sum(   10) =   0.0102202845
 Sum(   11) =   0.0018821651
 Sum(   12) =   0.0209365206
 Sum(   13) =   0.0002381738
 Sum(   14) =   0.0027974594
 Sum(   15) =   0.0006127390
 Sum(   16) =   0.0039420971
 Sum(   17) =   0.0000862836
 Sum(   18) =   0.0009348580
 Sum(   19) =   0.0074480446
 Sum(   20) =   0.0002303800
 Sum(   21) =   0.0012477410
 Sum(   22) =   0.0000349717
 Sum(   23) =   0.0003613850
 Sum(   24) =   0.0016575771
 Sum(   25) =   0.0000953746
 Sum(   26) =   0.0004736743
 Sum(   27) =   0.0031176302
 Sum(   28) =   0.0000150078
 Sum(   29) =   0.0001504014
 Sum(   30) =   0.0005786335
 Sum(   31) =   0.0000410983
 Sum(   32) =   0.0001937799
 Sum(   33) =   0.0007325240
 Sum(   34) =   0.0000065843
 Sum(   35) =   0.0000646008
 Sum(   36) =   0.0002272406
 Sum(   37) =   0.0013208373
 Sum(   38) =   0.0000180122
 Sum(   39) =   0.0000820639
 Sum(   40) =   0.0002596891
 Sum(   41) =   0.0000029148
 Sum(   42) =   0.0000281623
 Sum(   43) =   0.0000938243
 Sum(   44) =   0.0003127794
 Sum(   45) =   0.0000080276
 Sum(   46) =   0.0000357022
 Sum(   47) =   0.0001031271
 Sum(   48) =   0.0005491958
 Sum(   49) =   0.0000013317
 Sum(   50) =   0.0000127198
 Sum(   51) =   0.0000408665
 Sum(   52) =   0.0001139094
 Total      =   0.9974402586
 Orbital    21 of  A2P   1 symmetry
     Normalization coefficient =   1.00128233

 Normalization integral
 Sum(    1) =   0.4915913554
 Sum(    2) =   0.2651132532
 Sum(    3) =   0.0486078255
 Sum(    4) =   0.0513228491
 Sum(    5) =   0.0384921400
 Sum(    6) =   0.0149790169
 Sum(    7) =   0.0098859094
 Sum(    8) =   0.0131674979
 Sum(    9) =   0.0115873945
 Sum(   10) =   0.0061416153
 Sum(   11) =   0.0050185797
 Sum(   12) =   0.0035846957
 Sum(   13) =   0.0046309925
 Sum(   14) =   0.0043002048
 Sum(   15) =   0.0026108416
 Sum(   16) =   0.0027002655
 Sum(   17) =   0.0023879913
 Sum(   18) =   0.0020297898
 Sum(   19) =   0.0018291171
 Sum(   20) =   0.0017420150
 Sum(   21) =   0.0013396944
 Sum(   22) =   0.0009377841
 Sum(   23) =   0.0011360771
 Sum(   24) =   0.0010450934
 Sum(   25) =   0.0009455592
 Sum(   26) =   0.0005535833
 Sum(   27) =   0.0007876634
 Sum(   28) =   0.0007608107
 Sum(   29) =   0.0006424633
 Sum(   30) =   0.0005373317
 Sum(   31) =   0.0005288793
 Sum(   32) =   0.0004977510
 Sum(   33) =   0.0004645669
 Sum(   34) =   0.0003469177
 Sum(   35) =   0.0002401730
 Sum(   36) =   0.0003721261
 Sum(   37) =   0.0003625841
 Sum(   38) =   0.0003216316
 Sum(   39) =   0.0002871704
 Sum(   40) =   0.0001647290
 Sum(   41) =   0.0002646146
 Sum(   42) =   0.0002526732
 Sum(   43) =   0.0002401436
 Sum(   44) =   0.0001979210
 Sum(   45) =   0.0001639912
 Sum(   46) =   0.0001919542
 Sum(   47) =   0.0001881150
 Sum(   48) =   0.0001719108
 Sum(   49) =   0.0001586865
 Sum(   50) =   0.0001164568
 Sum(   51) =   0.0000800638
 Sum(   52) =   0.0001403559
 Sum(   53) =   0.0001353422
 Sum(   54) =   0.0001301365
 Sum(   55) =   0.0001131060
 Sum(   56) =   0.0001001792
 Sum(   57) =   0.0000567194
 Sum(   58) =   0.0001024121
 Sum(   59) =   0.0001007691
 Sum(   60) =   0.0000939122
 Sum(   61) =   0.0000884236
 Sum(   62) =   0.0000717918
 Sum(   63) =   0.0000591224
 Sum(   64) =   0.0000751718
 Sum(   65) =   0.0000729926
 Sum(   66) =   0.0000707466
 Sum(   67) =   0.0000635378
 Sum(   68) =   0.0000582428
 Sum(   69) =   0.0000422547
 Sum(   70) =   0.0000289110
 Sum(   71) =   0.0000547467
 Sum(   72) =   0.0000540263
 Sum(   73) =   0.0000510440
 Sum(   74) =   0.0000486880
 Sum(   75) =   0.0000417668
 Sum(   76) =   0.0000367944
 Sum(   77) =   0.0000206437
 Sum(   78) =   0.0000400177
 Sum(   79) =   0.0000390572
 Sum(   80) =   0.0000380725
 Sum(   81) =   0.0000349536
 Sum(   82) =   0.0000327105
 Sum(   83) =   0.0000262887
 Sum(   84) =   0.0000215566
 Sum(   85) =   0.0000290105
 Sum(   86) =   0.0000286916
 Sum(   87) =   0.0000273796
 Sum(   88) =   0.0000263528
 Sum(   89) =   0.0000233971
 Sum(   90) =   0.0000213446
 Sum(   91) =   0.0000153595
 Sum(   92) =   0.0000104723
 Sum(   93) =   0.0000212776
 Sum(   94) =   0.0000208477
 Sum(   95) =   0.0000204088
 Sum(   96) =   0.0000190318
 Sum(   97) =   0.0000180557
 Sum(   98) =   0.0000153489
 Sum(   99) =   0.0000134694
 Sum(  100) =   0.0000075067
 Sum(  101) =   0.0000156323
 Sum(  102) =   0.0000154867
 Sum(  103) =   0.0000148900
 Sum(  104) =   0.0000144262
 Sum(  105) =   0.0000131102
 Sum(  106) =   0.0000122163
 Sum(  107) =   0.0000097459
 Sum(  108) =   0.0000079661
 Total      =   0.9985883928
 Orbital    22 of  EPP   1 symmetry
     Normalization coefficient =   1.00070655
 Compute final expansions Thu Jan 25 22:30:19 2001
 delt cpu =   443.7  tot cpu =   443.7  tot wall =   459.0
Thu Jan 25 22:30:19 CST 2001
547.535u 8.272s 9:34.96 96.6% 0+0k 39+18io 17pf+0w

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


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

 Begining timer Thu Jan 25 22:30:19 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 22:31:31 2001
 delt cpu =    68.7  tot cpu =    68.7  tot wall =    72.0
Thu Jan 25 22:31:31 CST 2001
65.635u 3.254s 1:12.29 95.2% 0+0k 9+6io 3pf+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 22:31:31 2001
 vasymp =  0.66000000E+02 facnorm =  0.10000000E+01
 Electronic part Thu Jan 25 22:31:41 2001
 delt cpu =     9.2  tot cpu =     9.2  tot wall =    10.0
 Nuclear part Thu Jan 25 22:31:51 2001
 delt cpu =     9.8  tot cpu =    19.0  tot wall =    20.0
Thu Jan 25 22:31:51 CST 2001
83.285u 4.687s 1:32.41 95.1% 0+0k 16+9io 6pf+0w

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

 Begining timer Thu Jan 25 22:31:51 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 22:32:26 2001
 delt cpu =    33.6  tot cpu =    33.6  tot wall =    35.0
Thu Jan 25 22:32:27 CST 2001
113.842u 7.839s 2:07.90 95.1% 0+0k 42+13io 17pf+0w
Thu Jan 25 22:32:28 CST 2001
113.865u 7.897s 2:08.81 94.5% 0+0k 95+13io 37pf+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 22:32:28 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) =  0.35000000E+00  AU
 Do E =  0.30000000E+02 eV (  0.11024793E+01 AU)
 Compute fege potential Thu Jan 25 22:33:05 2001
 delt cpu =    35.4  tot cpu =    35.4  tot wall =    37.0
Thu Jan 25 22:33:05 CST 2001
32.550u 3.151s 0:37.26 95.8% 0+0k 82+5io 3pf+0w
Thu Jan 25 22:33:05 CST 2001
32.553u 3.163s 0:37.28 95.7% 0+0k 82+5io 3pf+0w

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

 Begining timer Thu Jan 25 22:33:06 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) =A1PP
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) =   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) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    39
Number of points per region =    41
Number of partial waves (np) =    48
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   25
 Maximum m used in usual function (mmaxa) =   25
 Maxamum l used in expanding static potential (lpotct) =   50
 Maximum l used in exapnding the exchange potential (lmaxab) =   50
 Maximum m used potentials (mmaxab) =   50
 Higest l included in the expansion of the wave function (lnp) =   25
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   18
 Higest l used in the asymptotic potential (lpzb) =   36

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       64       64    0.010341    0.661793
     2       56      120    0.010341    1.240863
     3        8      128    0.010124    1.321853
     4        8      136    0.007992    1.385788
     5        8      144    0.006319    1.436340
     6        8      152    0.004996    1.476311
     7        8      160    0.003951    1.507915
     8        8      168    0.003124    1.532904
     9        8      176    0.002470    1.552663
    10        8      184    0.001953    1.568286
    11        8      192    0.001544    1.580638
    12        8      200    0.001221    1.590405
    13        8      208    0.000965    1.598128
    14        8      216    0.000763    1.604234
    15        8      224    0.000604    1.609062
    16        8      232    0.000477    1.612880
    17        8      240    0.000377    1.615898
    18        8      248    0.000298    1.618285
    19        8      256    0.000236    1.620172
    20        8      264    0.000192    1.621705
    21       24      288    0.000191    1.626287
    22        8      296    0.000127    1.627300
    23       32      328    0.000191    1.633410
    24        8      336    0.000204    1.635040
    25        8      344    0.000258    1.637103
    26        8      352    0.000327    1.639718
    27        8      360    0.000414    1.643029
    28        8      368    0.000524    1.647224
    29        8      376    0.000664    1.652537
    30        8      384    0.000841    1.659266
    31        8      392    0.001066    1.667791
    32        8      400    0.001350    1.678588
    33        8      408    0.001710    1.692265
    34        8      416    0.002165    1.709589
    35        8      424    0.002743    1.731533
    36        8      432    0.003474    1.759328
    37        8      440    0.004401    1.794535
    38        8      448    0.005575    1.839131
    39        8      456    0.007061    1.895620
    40        8      464    0.008944    1.967172
    41       40      504    0.010341    2.380792
    42        8      512    0.009301    2.455204
    43        8      520    0.007355    2.514042
    44        8      528    0.005815    2.560564
    45        8      536    0.004598    2.597348
    46        8      544    0.003636    2.626432
    47        8      552    0.002875    2.649429
    48       32      584    0.002436    2.727367
    49        8      592    0.001116    2.736299
    50       32      624    0.002436    2.814236
    51        8      632    0.002598    2.835020
    52        8      640    0.002922    2.858396
    53        8      648    0.002310    2.876879
    54        8      656    0.001827    2.891494
    55        8      664    0.001444    2.903049
    56        8      672    0.001142    2.912186
    57        8      680    0.000903    2.919410
    58        8      688    0.000714    2.925122
    59        8      696    0.000565    2.929638
    60        8      704    0.000446    2.933209
    61        8      712    0.000353    2.936033
    62        8      720    0.000279    2.938266
    63        8      728    0.000221    2.940031
    64        8      736    0.000174    2.941427
    65        8      744    0.000138    2.942530
    66       32      776    0.000126    2.946561
    67        8      784    0.000017    2.946699
    68       32      816    0.000126    2.950730
    69        8      824    0.000134    2.951805
    70        8      832    0.000170    2.953167
    71        8      840    0.000216    2.954891
    72        8      848    0.000273    2.957076
    73        8      856    0.000346    2.959843
    74        8      864    0.000438    2.963348
    75        8      872    0.000555    2.967788
    76        8      880    0.000703    2.973412
    77        8      888    0.000890    2.980536
    78        8      896    0.001128    2.989559
    79        8      904    0.001429    3.000988
    80        8      912    0.001810    3.015465
    81        8      920    0.002292    3.033803
    82        8      928    0.002903    3.057030
    83        8      936    0.003678    3.086452
    84        8      944    0.004658    3.123720
    85        8      952    0.005901    3.170925
    86        8      960    0.007474    3.230719
    87        8      968    0.009467    3.306458
    88        8      976    0.011992    3.402393
    89       64     1040    0.012467    4.200265
    90       64     1104    0.012467    4.998138
    91       64     1168    0.012467    5.796010
    92       64     1232    0.012467    6.593882
    93       64     1296    0.012467    7.391755
    94       64     1360    0.012467    8.189627
    95       64     1424    0.012467    8.987499
    96       64     1488    0.012467    9.785372
    97       56     1544    0.012467   10.483510
    98        8     1552    0.002061   10.500000

 Energy independent setup Thu Jan 25 22:34:56 2001
 delt cpu =    65.2  tot cpu =    65.2  tot wall =   110.0

 Compute solution for E =   30.0000000000 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 = -0.59239269E+01
 i =  2  lval =   2  stpote = -0.14583924E-04
 i =  3  lval =   3  stpote = -0.37077603E+01
 i =  4  lval =   3  stpote =  0.82862874E-04
Asymptotic region to R =       128.9720  in     42 regions
Iter =   1 c.s. =      1.49596029 (a.u)  rmsk=     0.27845179
Iter =   2 c.s. =      1.71419072 (a.u)  rmsk=     0.17415851
Iter =   3 c.s. =      1.71458242 (a.u)  rmsk=     0.00031536
Iter =   4 c.s. =      1.71458183 (a.u)  rmsk=     0.00000056
Iter =   5 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.30949145E+01-0.41734134E+00-0.13529223E+00 0.33400315E-01 0.10331812E-01
 -0.16274318E-02-0.36746724E-02
     ROW  2
 -0.41734118E+00 0.20500587E+00 0.30281231E-01-0.12241343E-01-0.43192462E-02
  0.29877222E-03 0.93918742E-03
     ROW  3
 -0.13529223E+00 0.30281236E-01 0.10484150E+00-0.21302482E-02-0.29951188E-02
  0.74304698E-04 0.11781780E-02
     ROW  4
  0.33400311E-01-0.12241344E-01-0.21302481E-02 0.56989336E-01-0.53125890E-03
 -0.22502092E-02-0.52508052E-03
     ROW  5
  0.10331814E-01-0.43192467E-02-0.29951188E-02-0.53125889E-03 0.35648740E-01
  0.11347524E-02 0.14295306E-02
     ROW  6
 -0.16274319E-02 0.29877228E-03 0.74304697E-04-0.22502092E-02 0.11347524E-02
  0.22958080E-01 0.13925580E-03
     ROW  7
 -0.36746729E-02 0.93918761E-03 0.11781780E-02-0.52508053E-03 0.14295306E-02
  0.13925580E-03 0.17273790E-01
 eigenphases
  0.1713112E-01  0.2271213E-01  0.3561297E-01  0.5611997E-01  0.9595249E-01
  0.1479749E+00  0.1264372E+01
 eigenphase sum 0.163988E+01  scattering length=   9.73329
 eps+pi 0.478147E+01  eps+2*pi 0.792306E+01

Iter =   6 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
 End of this energy Fri Jan 26 00:15:50 2001
 delt cpu =  4696.3  tot cpu =  4761.5  tot wall =  6164.0
Fri Jan 26 00:15:51 CST 2001
4545.656u 251.852s 1:43:23.41 77.3% 0+0k 195887+1441io 73pf+0w
Fri Jan 26 00:15:51 CST 2001
5313.420u 269.814s 1:57:02.45 79.5% 0+0k 196209+1568io 191pf+0w
Do calculation for D3hzx orientation

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


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

 PtGrp  'D3hzx'  # point group to use
 DoSym  'yes'   # compute the blms

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test21.g94
          using the g94 conversion program
**********************************************************************


----------------------------------------------------------------------
g94cnv - G94 conversion program
----------------------------------------------------------------------

 Begining timer Fri Jan 26 00:15:53 2001
 Unit which contains output from g90 (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
Selecting orbitals
from     1  to    33  number already selected     0
Number of orbitals selected is    33
 Convert G94 output Fri Jan 26 00:15:53 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Fri Jan 26 00:15:53 CST 2001
0.123u 0.118s 0:00.75 30.6% 0+0k 38+3io 6pf+0w

**********************************************************************
GetBlms - Compute blms for point group D3hzx
**********************************************************************


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

 Begining timer Fri Jan 26 00:15:53 2001
 lmax =   50
 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) =    2
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        676       1  1  1
 A2        1         2        625       1 -1 -1
 B1        1         3        650      -1  1 -1
 B2        1         4        650      -1 -1  1
 Generate blms Fri Jan 26 00:15:53 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Fri Jan 26 00:15:54 2001
 lmax =   25
 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) =    2
 Number of redundant phi regions (1, 2, or 4) (nphid) =    2
 The representation is expected to be real
 Symmetry Information
 Number of symmetry operations =    12
 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   0.120000E+03   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.200000E+01
   4   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   5   0.500000E+00   0.866025E+00   0.000000E+00   0.180000E+03   0.200000E+01
   6  -0.500000E+00   0.866025E+00   0.000000E+00   0.180000E+03   0.200000E+01
   7   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
   8  -0.866025E+00   0.500000E+00   0.000000E+00   0.000000E+00   0.100000E+01
   9  -0.866025E+00  -0.500000E+00   0.000000E+00   0.000000E+00   0.100000E+01
  10   0.000000E+00   0.000000E+00  -0.100000E+01   0.000000E+00   0.100000E+01
  11   0.000000E+00   0.000000E+00   0.100000E+01   0.120000E+03   0.300000E+01
  12   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.300000E+01
 The dimension of each irreducable representation is
    A1P   (  1)    A2P   (  1)    EP    (  2)    A1PP  (  1)    A2PP  (  1)
    EPP   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     4     7    10
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1P       1         1         65       1  1  1
 A2P       1         2         52      -1 -1  1
 EP        1         3        117      -1 -1  1
 EP        2         4        117       1  1  1
 A1PP      1         5         48       1 -1 -1
 A2PP      1         6         61      -1  1 -1
 EPP       1         7        108      -1  1 -1
 EPP       2         8        108       1 -1 -1
 Generate blms Fri Jan 26 00:17:45 2001
 delt cpu =   106.5  tot cpu =   106.5  tot wall =   111.0
Fri Jan 26 00:17:45 CST 2001
106.405u 0.604s 1:51.92 95.6% 0+0k 51+23io 35pf+0w

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


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

 PtGrp  'D3hzx'  # point group to use
 DoSym  'no'   # compute the blms
 RotateForm
 1      # rotate so that abelian subgroup is the usual C2v
 3 90.
  0.0 0.0 0.0 # do not translate
 End

**********************************************************************
GetBlms - Compute blms for point group D3hzx
**********************************************************************


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

 Begining timer Fri Jan 26 00:17:45 2001
 lmax =   50
 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) =    2
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1        1         1        676       1  1  1
 A2        1         2        625       1 -1 -1
 B1        1         3        650      -1  1 -1
 B2        1         4        650      -1 -1  1
 Generate blms Fri Jan 26 00:17:45 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Fri Jan 26 00:17:45 2001
 lmax =   25
 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) =    2
 The representation is expected to be real
 Symmetry Information - Table form
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A1P       1         1         65       1  1  1
 A2P       1         2         52      -1 -1  1
 EP        1         3        117      -1 -1  1
 EP        2         4        117       1  1  1
 A1PP      1         5         48       1 -1 -1
 A2PP      1         6         61      -1  1 -1
 EPP       1         7        108      -1  1 -1
 EPP       2         8        108       1 -1 -1
 Generate blms Fri Jan 26 00:17:45 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0

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

 Begining timer Fri Jan 26 00:17:46 2001
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 =    12
 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   0.120000E+03   0.200000E+01
   3   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.200000E+01
   4   0.100000E+01   0.000000E+00   0.000000E+00   0.180000E+03   0.200000E+01
   5   0.500000E+00   0.866025E+00   0.000000E+00   0.180000E+03   0.200000E+01
   6  -0.500000E+00   0.866025E+00   0.000000E+00   0.180000E+03   0.200000E+01
   7   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
   8  -0.866025E+00   0.500000E+00   0.000000E+00   0.000000E+00   0.100000E+01
   9  -0.866025E+00  -0.500000E+00   0.000000E+00   0.000000E+00   0.100000E+01
  10   0.000000E+00   0.000000E+00  -0.100000E+01   0.000000E+00   0.100000E+01
  11   0.000000E+00   0.000000E+00   0.100000E+01   0.120000E+03   0.300000E+01
  12   0.000000E+00   0.000000E+00   0.100000E+01  -0.120000E+03   0.300000E+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
     ROW  2
  0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  3
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01
 -0.10000000E+01
     ROW  4
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  6
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01
  0.10000000E+01
 The dimension of each irreducable representation is
    A1P   (  1)    A2P   (  1)    EP    (  2)    A1PP  (  1)    A2PP  (  1)
    EPP   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     4     7    10
 Generate blms Fri Jan 26 00:17:46 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0
Fri Jan 26 00:17:46 CST 2001
0.369u 0.244s 0:00.86 69.7% 0+0k 11+33io 6pf+0w
Difference on fort.40
Difference on fort.43
70,71c70,71
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586135E-16  0.000000000000000E+00
>  -0.270913220586135E-16  0.000000000000000E+00
82,83c82,83
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.101106190366957E-15  0.000000000000000E+00
>   0.101106190366957E-15  0.000000000000000E+00
94,95c94,95
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.101106190366957E-15  0.000000000000000E+00
>   0.101106190366957E-15  0.000000000000000E+00
106,107c106,107
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586135E-16  0.000000000000000E+00
>  -0.270913220586135E-16  0.000000000000000E+00
118,129c118,129
<   0.999999999999998E+00  0.000000000000000E+00
<   0.999999999999999E+00  0.000000000000000E+00
<   0.999999999999999E+00  0.000000000000000E+00
<   0.999999999999999E+00  0.000000000000000E+00
<   0.999999999999999E+00  0.000000000000000E+00
<   0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
<  -0.999999999999999E+00  0.000000000000000E+00
---
>   0.100000000000000E+01  0.000000000000000E+00
>   0.100000000000000E+01  0.000000000000000E+00
>   0.100000000000000E+01  0.000000000000000E+00
>   0.100000000000000E+01  0.000000000000000E+00
>   0.100000000000000E+01  0.000000000000000E+00
>   0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
>  -0.100000000000000E+01  0.000000000000000E+00
145,146c145,146
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.270913220586136E-16  0.000000000000000E+00
>  -0.270913220586136E-16  0.000000000000000E+00
157,158c157,158
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>  -0.616297582203915E-32  0.000000000000000E+00
>  -0.616297582203915E-32  0.000000000000000E+00
160c160
<   0.500000000000001E+00  0.000000000000000E+00
---
>   0.500000000000002E+00  0.000000000000000E+00
169,170c169,170
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.184889274661175E-31  0.000000000000000E+00
>   0.184889274661175E-31  0.000000000000000E+00
181,182c181,182
<   0.000000000000000E+00  0.000000000000000E+00
<   0.000000000000000E+00  0.000000000000000E+00
---
>   0.270913220586136E-16  0.000000000000000E+00
>   0.270913220586136E-16  0.000000000000000E+00

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

Change molecular orientation using RotateForm
 Begining timer Fri Jan 26 00:17:46 2001

----------------------------------------------------------------------
Rotate - Rotate and Translate the Molecule
----------------------------------------------------------------------

Unit for input of geometry (iugeom) =   81
Unit for input of basis function and orbital information (iuorb) =   83
Unit for output of geometry information (iugeomo) =    51
Unit for output of basis function and orbital information (iuorbo) =   82
Print flag (iPrnFg) =     0
Number of rotation (NumRot) =    1
Rotation axis =  3 or z  angle =  90.00000 Degs
Translate molecule using    0.00000   0.00000   0.00000
# rhf/6-31G scf=direct pop=full test Gfinput
 Rotations done Fri Jan 26 00:17:46 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0
Fri Jan 26 00:17:46 CST 2001
0.149u 0.137s 0:00.47 57.4% 0+0k 12+4io 4pf+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) =    10.50000
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) =  60.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.62730  Alpha Max = 0.30475E+04
    3  Center at =     2.73630  Alpha Max = 0.18731E+02
    4  Center at =     2.94670  Alpha Max = 0.70017E+04

Generated Grid

  irg  nin  ntot      step          R end
    1   64    64    0.10341E-01     0.66179
    2   56   120    0.10341E-01     1.24086
    3    8   128    0.10124E-01     1.32185
    4    8   136    0.79919E-02     1.38579
    5    8   144    0.63190E-02     1.43634
    6    8   152    0.49964E-02     1.47631
    7    8   160    0.39505E-02     1.50792
    8    8   168    0.31236E-02     1.53290
    9    8   176    0.24698E-02     1.55266
   10    8   184    0.19528E-02     1.56829
   11    8   192    0.15441E-02     1.58064
   12    8   200    0.12209E-02     1.59041
   13    8   208    0.96533E-03     1.59813
   14    8   216    0.76327E-03     1.60423
   15    8   224    0.60351E-03     1.60906
   16    8   232    0.47718E-03     1.61288
   17    8   240    0.37730E-03     1.61590
   18    8   248    0.29833E-03     1.61828
   19    8   256    0.23588E-03     1.62017
   20    8   264    0.19163E-03     1.62170
   21   24   288    0.19094E-03     1.62629
   22    8   296    0.12657E-03     1.62730
   23   32   328    0.19094E-03     1.63341
   24    8   336    0.20367E-03     1.63504
   25    8   344    0.25799E-03     1.63710
   26    8   352    0.32678E-03     1.63972
   27    8   360    0.41392E-03     1.64303
   28    8   368    0.52430E-03     1.64722
   29    8   376    0.66412E-03     1.65254
   30    8   384    0.84122E-03     1.65927
   31    8   392    0.10655E-02     1.66779
   32    8   400    0.13497E-02     1.67859
   33    8   408    0.17096E-02     1.69226
   34    8   416    0.21655E-02     1.70959
   35    8   424    0.27430E-02     1.73153
   36    8   432    0.34744E-02     1.75933
   37    8   440    0.44009E-02     1.79454
   38    8   448    0.55745E-02     1.83913
   39    8   456    0.70610E-02     1.89562
   40    8   464    0.89440E-02     1.96717
   41   40   504    0.10341E-01     2.38079
   42    8   512    0.93015E-02     2.45520
   43    8   520    0.73547E-02     2.51404
   44    8   528    0.58152E-02     2.56056
   45    8   536    0.45980E-02     2.59735
   46    8   544    0.36356E-02     2.62643
   47    8   552    0.28746E-02     2.64943
   48   32   584    0.24355E-02     2.72737
   49    8   592    0.11165E-02     2.73630
   50   32   624    0.24355E-02     2.81424
   51    8   632    0.25979E-02     2.83502
   52    8   640    0.29221E-02     2.85840
   53    8   648    0.23104E-02     2.87688
   54    8   656    0.18268E-02     2.89149
   55    8   664    0.14444E-02     2.90305
   56    8   672    0.11421E-02     2.91219
   57    8   680    0.90302E-03     2.91941
   58    8   688    0.71401E-03     2.92512
   59    8   696    0.56455E-03     2.92964
   60    8   704    0.44638E-03     2.93321
   61    8   712    0.35295E-03     2.93603
   62    8   720    0.27907E-03     2.93827
   63    8   728    0.22066E-03     2.94003
   64    8   736    0.17447E-03     2.94143
   65    8   744    0.13795E-03     2.94253
   66   32   776    0.12597E-03     2.94656
   67    8   784    0.17213E-04     2.94670
   68   32   816    0.12597E-03     2.95073
   69    8   824    0.13437E-03     2.95181
   70    8   832    0.17020E-03     2.95317
   71    8   840    0.21559E-03     2.95489
   72    8   848    0.27308E-03     2.95708
   73    8   856    0.34590E-03     2.95984
   74    8   864    0.43814E-03     2.96335
   75    8   872    0.55498E-03     2.96779
   76    8   880    0.70298E-03     2.97341
   77    8   888    0.89044E-03     2.98054
   78    8   896    0.11279E-02     2.98956
   79    8   904    0.14287E-02     3.00099
   80    8   912    0.18096E-02     3.01547
   81    8   920    0.22922E-02     3.03380
   82    8   928    0.29035E-02     3.05703
   83    8   936    0.36777E-02     3.08645
   84    8   944    0.46584E-02     3.12372
   85    8   952    0.59007E-02     3.17093
   86    8   960    0.74742E-02     3.23072
   87    8   968    0.94673E-02     3.30646
   88    8   976    0.11992E-01     3.40239
   89   64  1040    0.12467E-01     4.20027
   90   64  1104    0.12467E-01     4.99814
   91   64  1168    0.12467E-01     5.79601
   92   64  1232    0.12467E-01     6.59388
   93   64  1296    0.12467E-01     7.39175
   94   64  1360    0.12467E-01     8.18963
   95   64  1424    0.12467E-01     8.98750
   96   64  1488    0.12467E-01     9.78537
   97   56  1544    0.12467E-01    10.48351
   98    8  1552    0.20613E-02    10.50000

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

 Begining timer Fri Jan 26 00:17:47 2001
Maximum scattering l (lmaxs) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Minimum l to include in the asymptotic region (lmasym) =   15
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 =     18
Number of regions of the same l expansion (NAngReg) =   15
 Point group from iuins is D3h
 From iuins nthd =    2  nphid =    2  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1P   1  Number of radial functions =     65
   2 Symmetry type A2P   1  Number of radial functions =     52
   3 Symmetry type EP    1  Number of radial functions =    117
   4 Symmetry type EP    2  Number of radial functions =    117
   5 Symmetry type A1PP  1  Number of radial functions =     48
   6 Symmetry type A2PP  1  Number of radial functions =     61
   7 Symmetry type EPP   1  Number of radial functions =    108
   8 Symmetry type EPP   2  Number of radial functions =    108

 Number of radial functions in abelian subgroup
   1 Symmetry type A1    1  Number of radial functions =    676
   2 Symmetry type A2    1  Number of radial functions =    625
   3 Symmetry type B1    1  Number of radial functions =    650
   4 Symmetry type B2    1  Number of radial functions =    650

 For analytic integrations ntheta =     28  nphi =     52
 For numerical integrations ntheti =     52 nphii =    102

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120           117
    maxlma           680           676
    maxlmh           400           182
    maxthe            58            28
    maxphi           110            52
    maxthi           112            52
    maxpii           220           102
    maxfun          2601           676
    maxfub         10201          2601
 Define angular grid Fri Jan 26 00:18:08 2001
 delt cpu =    17.8  tot cpu =    17.8  tot wall =    21.0
17.364u 0.890s 0:22.23 82.0% 0+0k 320+14io 11pf+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 Fri Jan 26 00:18:08 2001

 R of maximum density
     1  EP    1 at max irg =  100  r =   2.94871
     2  EP    2 at max irg =  100  r =   2.94871
     3  A1P   1 at max irg =  100  r =   2.94871
     4  A1P   1 at max irg =   42  r =   1.63504
     5  EP    1 at max irg =   42  r =   1.63504
     6  EP    2 at max irg =   42  r =   1.63504
     7  EP    1 at max irg =   42  r =   1.63504
     8  EP    2 at max irg =   42  r =   1.63504
     9  A1P   1 at max irg =   42  r =   1.63504
    10  A1P   1 at max irg =   66  r =   2.56056
    11  EP    1 at max irg =   66  r =   2.56056
    12  EP    2 at max irg =   66  r =   2.56056
    13  A1P   1 at max irg =   13  r =   1.07541
    14  EP    1 at max irg =   80  r =   2.85840
    15  EP    2 at max irg =   80  r =   2.85840
    16  A2P   1 at max irg =   83  r =   2.90305
    17  A2PP  1 at max irg =   84  r =   2.91219
    18  EPP   1 at max irg =  107  r =   2.95984
    19  EPP   2 at max irg =  107  r =   2.95984
    20  A1P   1 at max irg =  122  r =   3.40239
    21  EP    1 at max irg =  122  r =   3.40239
    22  EP    2 at max irg =  122  r =   3.40239
    23  EP    1 at max irg =   16  r =   1.32185
    24  EP    2 at max irg =   16  r =   1.32185
    25  A1P   1 at max irg =   68  r =   2.62643
    26  EP    1 at max irg =   78  r =   2.81424
    27  EP    2 at max irg =   78  r =   2.81424
    28  A2PP  1 at max irg =  114  r =   3.01547
    29  EP    1 at max irg =   51  r =   1.69226
    30  EP    2 at max irg =   51  r =   1.69226
    31  A2P   1 at max irg =  116  r =   3.05703
    32  EPP   1 at max irg =   57  r =   1.89562
    33  EPP   2 at max irg =   57  r =   1.89562

Rotation coefficients for orbital     1  grp =    1 EP    1
     1  0.0000000000    2  1.0000000000

Rotation coefficients for orbital     2  grp =    1 EP    2
     1 -1.0000000000    2  0.0000000000

Rotation coefficients for orbital     3  grp =    2 A1P   1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    3 A1P   1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    4 EP    1
     5  0.0000000000    6  1.0000000000

Rotation coefficients for orbital     6  grp =    4 EP    2
     5 -1.0000000000    6  0.0000000000

Rotation coefficients for orbital     7  grp =    5 EP    1
     7  0.0000000000    8 -1.0000000000

Rotation coefficients for orbital     8  grp =    5 EP    2
     7 -1.0000000000    8  0.0000000000

Rotation coefficients for orbital     9  grp =    6 A1P   1
     9  1.0000000000

Rotation coefficients for orbital    10  grp =    7 A1P   1
    10  1.0000000000

Rotation coefficients for orbital    11  grp =    8 EP    1
    11  0.0000000000   12 -1.0000000000

Rotation coefficients for orbital    12  grp =    8 EP    2
    11 -1.0000000000   12  0.0000000000

Rotation coefficients for orbital    13  grp =    9 A1P   1
    13  1.0000000000

Rotation coefficients for orbital    14  grp =   10 EP    1
    14  0.0000000000   15  1.0000000000

Rotation coefficients for orbital    15  grp =   10 EP    2
    14  1.0000000000   15  0.0000000000

Rotation coefficients for orbital    16  grp =   11 A2P   1
    16  1.0000000000

Rotation coefficients for orbital    17  grp =   12 A2PP  1
    17  1.0000000000

Rotation coefficients for orbital    18  grp =   13 EPP   1
    18  0.0000000000   19 -1.0000000000

Rotation coefficients for orbital    19  grp =   13 EPP   2
    18  1.0000000000   19  0.0000000000

Rotation coefficients for orbital    20  grp =   14 A1P   1
    20  1.0000000000

Rotation coefficients for orbital    21  grp =   15 EP    1
    21  0.0000000000   22 -1.0000000000

Rotation coefficients for orbital    22  grp =   15 EP    2
    21  1.0000000000   22  0.0000000000

Rotation coefficients for orbital    23  grp =   16 EP    1
    23  0.0000000000   24  1.0000000000

Rotation coefficients for orbital    24  grp =   16 EP    2
    23  1.0000000000   24  0.0000000000

Rotation coefficients for orbital    25  grp =   17 A1P   1
    25  1.0000000000

Rotation coefficients for orbital    26  grp =   18 EP    1
    26  0.0000000000   27 -1.0000000000

Rotation coefficients for orbital    27  grp =   18 EP    2
    26  1.0000000000   27  0.0000000000

Rotation coefficients for orbital    28  grp =   19 A2PP  1
    28  1.0000000000

Rotation coefficients for orbital    29  grp =   20 EP    1
    29  0.0000000000   30  1.0000000000

Rotation coefficients for orbital    30  grp =   20 EP    2
    29  1.0000000000   30  0.0000000000

Rotation coefficients for orbital    31  grp =   21 A2P   1
    31  1.0000000000

Rotation coefficients for orbital    32  grp =   22 EPP   1
    32  0.0000000000   33  1.0000000000

Rotation coefficients for orbital    33  grp =   22 EPP   2
    32  1.0000000000   33  0.0000000000
Number of orbital groups and degeneracis are        22
  2  1  1  2  2  1  1  2  1  2  1  1  2  1  2  2  1  2  1  2
  1  2
Number of orbital groups and number of electrons when fully occupied
        22
  4  2  2  4  4  2  2  4  2  4  2  2  4  2  4  4  2  4  2  4
  2  4
 Compute final expansions Fri Jan 26 00:19:16 2001
 delt cpu =    65.8  tot cpu =    65.8  tot wall =    68.0
Fri Jan 26 00:19:16 CST 2001
82.733u 1.339s 1:30.10 93.2% 0+0k 331+18io 15pf+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 Fri Jan 26 00:19:16 2001
 Number of r points in each I/O block (nrpibk) =   33
 Number of blocks in each function (nblks) =   48
 Number of r points in each in memory block (nrpibko) =   33
 Direct access record sizxe (real words) (nsize) = 3861
 Total scratch file size in bytes =       32617728

 Normalization integral
 Sum(    1) =   0.0183103989
 Sum(    2) =   0.0223618830
 Sum(    3) =   0.0150389817
 Sum(    4) =   0.0153917902
 Sum(    5) =   0.0269307997
 Sum(    6) =   0.0133632002
 Sum(    7) =   0.0279634102
 Sum(    8) =   0.0128653159
 Sum(    9) =   0.0154309257
 Sum(   10) =   0.0113745070
 Sum(   11) =   0.0150062793
 Sum(   12) =   0.0278986795
 Sum(   13) =   0.0106122679
 Sum(   14) =   0.0116723704
 Sum(   15) =   0.0271016343
 Sum(   16) =   0.0094225667
 Sum(   17) =   0.0109981243
 Sum(   18) =   0.0137507773
 Sum(   19) =   0.0086378638
 Sum(   20) =   0.0091665125
 Sum(   21) =   0.0129863783
 Sum(   22) =   0.0246724765
 Sum(   23) =   0.0076587529
 Sum(   24) =   0.0084660073
 Sum(   25) =   0.0095954329
 Sum(   26) =   0.0232009725
 Sum(   27) =   0.0069282050
 Sum(   28) =   0.0072168517
 Sum(   29) =   0.0088801778
 Sum(   30) =   0.0113018972
 Sum(   31) =   0.0061146303
 Sum(   32) =   0.0065623303
 Sum(   33) =   0.0071249652
 Sum(   34) =   0.0104279095
 Sum(   35) =   0.0200544619
 Sum(   36) =   0.0054687919
 Sum(   37) =   0.0056345168
 Sum(   38) =   0.0064881819
 Sum(   39) =   0.0074614146
 Sum(   40) =   0.0184481700
 Sum(   41) =   0.0047991492
 Sum(   42) =   0.0050586493
 Sum(   43) =   0.0053652760
 Sum(   44) =   0.0067801365
 Sum(   45) =   0.0087174290
 Sum(   46) =   0.0042517833
 Sum(   47) =   0.0043499083
 Sum(   48) =   0.0048232020
 Sum(   49) =   0.0053002387
 Sum(   50) =   0.0079047357
 Sum(   51) =   0.0153154261
 Sum(   52) =   0.0037118201
 Sum(   53) =   0.0038665051
 Sum(   54) =   0.0040422714
 Sum(   55) =   0.0047592655
 Sum(   56) =   0.0055207734
 Sum(   57) =   0.0138419804
 Sum(   58) =   0.0032649203
 Sum(   59) =   0.0033242877
 Sum(   60) =   0.0035987489
 Sum(   61) =   0.0038558137
 Sum(   62) =   0.0049518495
 Sum(   63) =   0.0064082683
 Sum(   64) =   0.0028395494
 Sum(   65) =   0.0029336850
 Sum(   66) =   0.0030378482
 Sum(   67) =   0.0034323257
 Sum(   68) =   0.0038000817
 Sum(   69) =   0.0057371689
 Sum(   70) =   0.0111723024
 Sum(   71) =   0.0024857999
 Sum(   72) =   0.0025223597
 Sum(   73) =   0.0026865190
 Sum(   74) =   0.0028330637
 Sum(   75) =   0.0033825406
 Sum(   76) =   0.0039462865
 Sum(   77) =   0.0099897973
 Sum(   78) =   0.0021575773
 Sum(   79) =   0.0022158920
 Sum(   80) =   0.0022792093
 Sum(   81) =   0.0025074997
 Sum(   82) =   0.0027041686
 Sum(   83) =   0.0035105539
 Sum(   84) =   0.0045636738
 Sum(   85) =   0.0018840010
 Sum(   86) =   0.0019068869
 Sum(   87) =   0.0020075098
 Sum(   88) =   0.0020943788
 Sum(   89) =   0.0023954852
 Sum(   90) =   0.0026656427
 Sum(   91) =   0.0040591758
 Sum(   92) =   0.0079336653
 Sum(   93) =   0.0016345606
 Sum(   94) =   0.0016712935
 Sum(   95) =   0.0017106234
 Sum(   96) =   0.0018476122
 Sum(   97) =   0.0019595906
 Sum(   98) =   0.0023622379
 Sum(   99) =   0.0027671601
 Sum(  100) =   0.0070540383
 Sum(  101) =   0.0014262666
 Sum(  102) =   0.0014408234
 Sum(  103) =   0.0015038285
 Sum(  104) =   0.0015569103
 Sum(  105) =   0.0017314650
 Sum(  106) =   0.0018757469
 Sum(  107) =   0.0024540033
 Sum(  108) =   0.0032007930
 Sum(  109) =   0.0012385460
 Sum(  110) =   0.0012620648
 Sum(  111) =   0.0012869793
 Sum(  112) =   0.0013715842
 Sum(  113) =   0.0014382229
 Sum(  114) =   0.0016592018
 Sum(  115) =   0.0018531116
 Sum(  116) =   0.0028398596
 Sum(  117) =   0.0055658719
 Total      =   0.8322002950
 Orbital     1 of  EP    1 symmetry
     Normalization coefficient =   1.09619058

 Normalization integral
 Sum(    1) =   0.0123649117
 Sum(    2) =   0.0148678468
 Sum(    3) =   0.0502567675
 Sum(    4) =   0.0138678040
 Sum(    5) =   0.0311054651
 Sum(    6) =   0.0122246088
 Sum(    7) =   0.0564775336
 Sum(    8) =   0.0245905303
 Sum(    9) =   0.0103032116
 Sum(   10) =   0.0288657299
 Sum(   11) =   0.0197590756
 Sum(   12) =   0.0519848410
 Sum(   13) =   0.0084740106
 Sum(   14) =   0.0206085018
 Sum(   15) =   0.0158138778
 Sum(   16) =   0.0243230842
 Sum(   17) =   0.0068360326
 Sum(   18) =   0.0155716214
 Sum(   19) =   0.0433027201
 Sum(   20) =   0.0125131561
 Sum(   21) =   0.0163301886
 Sum(   22) =   0.0054150596
 Sum(   23) =   0.0118914281
 Sum(   24) =   0.0191258288
 Sum(   25) =   0.0097657626
 Sum(   26) =   0.0117565006
 Sum(   27) =   0.0337184468
 Sum(   28) =   0.0042197189
 Sum(   29) =   0.0090575546
 Sum(   30) =   0.0122638018
 Sum(   31) =   0.0075245375
 Sum(   32) =   0.0086394823
 Sum(   33) =   0.0142654037
 Sum(   34) =   0.0032454303
 Sum(   35) =   0.0068608058
 Sum(   36) =   0.0085183802
 Sum(   37) =   0.0249173959
 Sum(   38) =   0.0057409523
 Sum(   39) =   0.0063925279
 Sum(   40) =   0.0088535445
 Sum(   41) =   0.0024737512
 Sum(   42) =   0.0051736132
 Sum(   43) =   0.0060983769
 Sum(   44) =   0.0102453783
 Sum(   45) =   0.0043536899
 Sum(   46) =   0.0047461569
 Sum(   47) =   0.0060101234
 Sum(   48) =   0.0178222420
 Sum(   49) =   0.0018764279
 Sum(   50) =   0.0038936252
 Sum(   51) =   0.0044348209
 Sum(   52) =   0.0062370399
 Sum(   53) =   0.0032935115
 Sum(   54) =   0.0035357514
 Sum(   55) =   0.0042405631
 Sum(   56) =   0.0072120984
 Sum(   57) =   0.0014214285
 Sum(   58) =   0.0029320274
 Sum(   59) =   0.0032599852
 Sum(   60) =   0.0041850020
 Sum(   61) =   0.0125350227
 Sum(   62) =   0.0024927733
 Sum(   63) =   0.0026455198
 Sum(   64) =   0.0030598209
 Sum(   65) =   0.0043511455
 Total      =   0.8311439763
 Orbital     2 of  A1P   1 symmetry
     Normalization coefficient =   1.09688695

 Normalization integral
 Sum(    1) =   0.1188277227
 Sum(    2) =   0.1090130023
 Sum(    3) =   0.1834570895
 Sum(    4) =   0.0625675238
 Sum(    5) =   0.0680185168
 Sum(    6) =   0.0313569972
 Sum(    7) =   0.1454361444
 Sum(    8) =   0.0266004988
 Sum(    9) =   0.0132017792
 Sum(   10) =   0.0371622898
 Sum(   11) =   0.0121198795
 Sum(   12) =   0.0322281752
 Sum(   13) =   0.0062346940
 Sum(   14) =   0.0152857162
 Sum(   15) =   0.0002938302
 Sum(   16) =   0.0004519073
 Sum(   17) =   0.0001314881
 Sum(   18) =   0.0002995173
 Sum(   19) =   0.0008326488
 Sum(   20) =   0.0001057799
 Sum(   21) =   0.0001380431
 Sum(   22) =   0.0000483441
 Sum(   23) =   0.0001061726
 Sum(   24) =   0.0001707027
 Sum(   25) =   0.0000032719
 Sum(   26) =   0.0000039389
 Sum(   27) =   0.0000112972
 Sum(   28) =   0.0000013191
 Sum(   29) =   0.0000028315
 Sum(   30) =   0.0000038338
 Sum(   31) =   0.0000018388
 Sum(   32) =   0.0000021113
 Sum(   33) =   0.0000034861
 Sum(   34) =   0.0000007506
 Sum(   35) =   0.0000015867
 Sum(   36) =   0.0000019701
 Sum(   37) =   0.0000057629
 Sum(   38) =   0.0000010775
 Sum(   39) =   0.0000011998
 Sum(   40) =   0.0000016617
 Sum(   41) =   0.0000004433
 Sum(   42) =   0.0000009271
 Sum(   43) =   0.0000010928
 Sum(   44) =   0.0000018359
 Sum(   45) =   0.0000007769
 Sum(   46) =   0.0000008469
 Sum(   47) =   0.0000010724
 Sum(   48) =   0.0000031802
 Sum(   49) =   0.0000003218
 Sum(   50) =   0.0000006678
 Sum(   51) =   0.0000007606
 Sum(   52) =   0.0000010698
 Sum(   53) =   0.0000005623
 Sum(   54) =   0.0000006037
 Sum(   55) =   0.0000007240
 Sum(   56) =   0.0000012314
 Sum(   57) =   0.0000002345
 Sum(   58) =   0.0000004837
 Sum(   59) =   0.0000005378
 Sum(   60) =   0.0000006905
 Sum(   61) =   0.0000020681
 Sum(   62) =   0.0000004107
 Sum(   63) =   0.0000004358
 Sum(   64) =   0.0000005041
 Sum(   65) =   0.0000007168
 Total      =   0.8641586006
 Orbital     3 of  A1P   1 symmetry
     Normalization coefficient =   1.07572998

 Normalization integral
 Sum(    1) =   0.1469600629
 Sum(    2) =   0.1181887052
 Sum(    3) =   0.0809921658
 Sum(    4) =   0.0511451541
 Sum(    5) =   0.0878987514
 Sum(    6) =   0.0422345552
 Sum(    7) =   0.0873185695
 Sum(    8) =   0.0241768986
 Sum(    9) =   0.0289272143
 Sum(   10) =   0.0178758637
 Sum(   11) =   0.0233746474
 Sum(   12) =   0.0448872150
 Sum(   13) =   0.0099476758
 Sum(   14) =   0.0110097797
 Sum(   15) =   0.0255924085
 Sum(   16) =   0.0084533375
 Sum(   17) =   0.0098126477
 Sum(   18) =   0.0126834854
 Sum(   19) =   0.0046571316
 Sum(   20) =   0.0050013206
 Sum(   21) =   0.0070692491
 Sum(   22) =   0.0141051344
 Sum(   23) =   0.0002015079
 Sum(   24) =   0.0002215801
 Sum(   25) =   0.0002537882
 Sum(   26) =   0.0006039346
 Sum(   27) =   0.0000976922
 Sum(   28) =   0.0001014644
 Sum(   29) =   0.0001255828
 Sum(   30) =   0.0001584129
 Sum(   31) =   0.0000731400
 Sum(   32) =   0.0000781975
 Sum(   33) =   0.0000855548
 Sum(   34) =   0.0001237584
 Sum(   35) =   0.0002415950
 Sum(   36) =   0.0000359535
 Sum(   37) =   0.0000369680
 Sum(   38) =   0.0000427465
 Sum(   39) =   0.0000488508
 Sum(   40) =   0.0001216791
 Sum(   41) =   0.0000018946
 Sum(   42) =   0.0000019843
 Sum(   43) =   0.0000021317
 Sum(   44) =   0.0000026426
 Sum(   45) =   0.0000034857
 Sum(   46) =   0.0000012802
 Sum(   47) =   0.0000013153
 Sum(   48) =   0.0000014460
 Sum(   49) =   0.0000016096
 Sum(   50) =   0.0000023598
 Sum(   51) =   0.0000046711
 Sum(   52) =   0.0000010096
 Sum(   53) =   0.0000010456
 Sum(   54) =   0.0000011058
 Sum(   55) =   0.0000012795
 Sum(   56) =   0.0000015191
 Sum(   57) =   0.0000036998
 Sum(   58) =   0.0000007696
 Sum(   59) =   0.0000007871
 Sum(   60) =   0.0000008445
 Sum(   61) =   0.0000009171
 Sum(   62) =   0.0000011569
 Sum(   63) =   0.0000015310
 Sum(   64) =   0.0000005573
 Sum(   65) =   0.0000005729
 Sum(   66) =   0.0000005992
 Sum(   67) =   0.0000006669
 Sum(   68) =   0.0000007533
 Sum(   69) =   0.0000011091
 Sum(   70) =   0.0000022259
 Sum(   71) =   0.0000004788
 Sum(   72) =   0.0000004880
 Sum(   73) =   0.0000005151
 Sum(   74) =   0.0000005505
 Sum(   75) =   0.0000006457
 Sum(   76) =   0.0000007702
 Sum(   77) =   0.0000018985
 Sum(   78) =   0.0000004016
 Sum(   79) =   0.0000004108
 Sum(   80) =   0.0000004259
 Sum(   81) =   0.0000004630
 Sum(   82) =   0.0000005073
 Sum(   83) =   0.0000006457
 Sum(   84) =   0.0000008596
 Sum(   85) =   0.0000003450
 Sum(   86) =   0.0000003504
 Sum(   87) =   0.0000003663
 Sum(   88) =   0.0000003862
 Sum(   89) =   0.0000004356
 Sum(   90) =   0.0000004933
 Sum(   91) =   0.0000007356
 Sum(   92) =   0.0000014734
 Sum(   93) =   0.0000002902
 Sum(   94) =   0.0000002958
 Sum(   95) =   0.0000003046
 Sum(   96) =   0.0000003260
 Sum(   97) =   0.0000003501
 Sum(   98) =   0.0000004155
 Sum(   99) =   0.0000004959
 Sum(  100) =   0.0000012368
 Sum(  101) =   0.0000002500
 Sum(  102) =   0.0000002532
 Sum(  103) =   0.0000002628
 Sum(  104) =   0.0000002744
 Sum(  105) =   0.0000003018
 Sum(  106) =   0.0000003315
 Sum(  107) =   0.0000004265
 Sum(  108) =   0.0000005672
 Sum(  109) =   0.0000002116
 Sum(  110) =   0.0000002150
 Sum(  111) =   0.0000002204
 Sum(  112) =   0.0000002331
 Sum(  113) =   0.0000002469
 Sum(  114) =   0.0000002813
 Sum(  115) =   0.0000003189
 Sum(  116) =   0.0000004803
 Sum(  117) =   0.0000009602
 Total      =   0.8650345475
 Orbital     4 of  EP    1 symmetry
     Normalization coefficient =   1.07518519

 Normalization integral
 Sum(    1) =   0.1156704301
 Sum(    2) =   0.1538071861
 Sum(    3) =   0.0627459891
 Sum(    4) =   0.0653710883
 Sum(    5) =   0.1125085428
 Sum(    6) =   0.0325894472
 Sum(    7) =   0.0672663112
 Sum(    8) =   0.0308784040
 Sum(    9) =   0.0369714501
 Sum(   10) =   0.0138162964
 Sum(   11) =   0.0180463895
 Sum(   12) =   0.0347336952
 Sum(   13) =   0.0127463957
 Sum(   14) =   0.0141102015
 Sum(   15) =   0.0327884276
 Sum(   16) =   0.0065545433
 Sum(   17) =   0.0076035008
 Sum(   18) =   0.0098411681
 Sum(   19) =   0.0059869926
 Sum(   20) =   0.0064299323
 Sum(   21) =   0.0090877282
 Sum(   22) =   0.0181369682
 Sum(   23) =   0.0001532910
 Sum(   24) =   0.0001684592
 Sum(   25) =   0.0001931813
 Sum(   26) =   0.0004588814
 Sum(   27) =   0.0001220761
 Sum(   28) =   0.0001267887
 Sum(   29) =   0.0001569314
 Sum(   30) =   0.0001979508
 Sum(   31) =   0.0000553739
 Sum(   32) =   0.0000591823
 Sum(   33) =   0.0000647968
 Sum(   34) =   0.0000936331
 Sum(   35) =   0.0001830454
 Sum(   36) =   0.0000442779
 Sum(   37) =   0.0000455134
 Sum(   38) =   0.0000526606
 Sum(   39) =   0.0000601250
 Sum(   40) =   0.0001499433
 Sum(   41) =   0.0000006549
 Sum(   42) =   0.0000006915
 Sum(   43) =   0.0000007314
 Sum(   44) =   0.0000009290
 Sum(   45) =   0.0000011879
 Sum(   46) =   0.0000004578
 Sum(   47) =   0.0000004671
 Sum(   48) =   0.0000005210
 Sum(   49) =   0.0000005681
 Sum(   50) =   0.0000008571
 Sum(   51) =   0.0000016393
 Sum(   52) =   0.0000001910
 Sum(   53) =   0.0000002000
 Sum(   54) =   0.0000002071
 Sum(   55) =   0.0000002476
 Sum(   56) =   0.0000002819
 Sum(   57) =   0.0000007252
 Sum(   58) =   0.0000001345
 Sum(   59) =   0.0000001363
 Sum(   60) =   0.0000001491
 Sum(   61) =   0.0000001575
 Sum(   62) =   0.0000002065
 Sum(   63) =   0.0000002610
 Sum(   64) =   0.0000000064
 Sum(   65) =   0.0000000075
 Sum(   66) =   0.0000000060
 Sum(   67) =   0.0000000099
 Sum(   68) =   0.0000000066
 Sum(   69) =   0.0000000185
 Sum(   70) =   0.0000000170
 Sum(   71) =   0.0000000031
 Sum(   72) =   0.0000000029
 Sum(   73) =   0.0000000037
 Sum(   74) =   0.0000000030
 Sum(   75) =   0.0000000052
 Sum(   76) =   0.0000000038
 Sum(   77) =   0.0000000170
 Sum(   78) =   0.0000000033
 Sum(   79) =   0.0000000038
 Sum(   80) =   0.0000000030
 Sum(   81) =   0.0000000049
 Sum(   82) =   0.0000000031
 Sum(   83) =   0.0000000077
 Sum(   84) =   0.0000000046
 Sum(   85) =   0.0000000016
 Sum(   86) =   0.0000000014
 Sum(   87) =   0.0000000019
 Sum(   88) =   0.0000000014
 Sum(   89) =   0.0000000026
 Sum(   90) =   0.0000000016
 Sum(   91) =   0.0000000049
 Sum(   92) =   0.0000000043
 Sum(   93) =   0.0000000019
 Sum(   94) =   0.0000000022
 Sum(   95) =   0.0000000018
 Sum(   96) =   0.0000000027
 Sum(   97) =   0.0000000018
 Sum(   98) =   0.0000000039
 Sum(   99) =   0.0000000022
 Sum(  100) =   0.0000000128
 Sum(  101) =   0.0000000009
 Sum(  102) =   0.0000000008
 Sum(  103) =   0.0000000011
 Sum(  104) =   0.0000000008
 Sum(  105) =   0.0000000014
 Sum(  106) =   0.0000000008
 Sum(  107) =   0.0000000023
 Sum(  108) =   0.0000000012
 Sum(  109) =   0.0000000014
 Sum(  110) =   0.0000000015
 Sum(  111) =   0.0000000013
 Sum(  112) =   0.0000000018
 Sum(  113) =   0.0000000013
 Sum(  114) =   0.0000000024
 Sum(  115) =   0.0000000015
 Sum(  116) =   0.0000000045
 Sum(  117) =   0.0000000040
 Total      =   0.8700890220
 Orbital     5 of  EP    1 symmetry
     Normalization coefficient =   1.07205769

 Normalization integral
 Sum(    1) =   0.0732890475
 Sum(    2) =   0.0664122354
 Sum(    3) =   0.3025300626
 Sum(    4) =   0.0378309733
 Sum(    5) =   0.1106304871
 Sum(    6) =   0.0189995937
 Sum(    7) =   0.0881232753
 Sum(    8) =   0.0433059782
 Sum(    9) =   0.0080183101
 Sum(   10) =   0.0225713367
 Sum(   11) =   0.0198486188
 Sum(   12) =   0.0527835194
 Sum(   13) =   0.0037946296
 Sum(   14) =   0.0093033906
 Sum(   15) =   0.0004659121
 Sum(   16) =   0.0007165657
 Sum(   17) =   0.0000785841
 Sum(   18) =   0.0001790070
 Sum(   19) =   0.0004976314
 Sum(   20) =   0.0001666400
 Sum(   21) =   0.0002174654
 Sum(   22) =   0.0000286462
 Sum(   23) =   0.0000629124
 Sum(   24) =   0.0001011487
 Sum(   25) =   0.0000019717
 Sum(   26) =   0.0000023737
 Sum(   27) =   0.0000068080
 Sum(   28) =   0.0000003076
 Sum(   29) =   0.0000006604
 Sum(   30) =   0.0000008941
 Sum(   31) =   0.0000005784
 Sum(   32) =   0.0000006641
 Sum(   33) =   0.0000010966
 Sum(   34) =   0.0000000971
 Sum(   35) =   0.0000002054
 Sum(   36) =   0.0000002550
 Sum(   37) =   0.0000007459
 Sum(   38) =   0.0000000243
 Sum(   39) =   0.0000000270
 Sum(   40) =   0.0000000374
 Sum(   41) =   0.0000000097
 Sum(   42) =   0.0000000203
 Sum(   43) =   0.0000000240
 Sum(   44) =   0.0000000403
 Sum(   45) =   0.0000000148
 Sum(   46) =   0.0000000161
 Sum(   47) =   0.0000000204
 Sum(   48) =   0.0000000604
 Sum(   49) =   0.0000000066
 Sum(   50) =   0.0000000137
 Sum(   51) =   0.0000000156
 Sum(   52) =   0.0000000219
 Sum(   53) =   0.0000000097
 Sum(   54) =   0.0000000104
 Sum(   55) =   0.0000000125
 Sum(   56) =   0.0000000213
 Sum(   57) =   0.0000000046
 Sum(   58) =   0.0000000096
 Sum(   59) =   0.0000000106
 Sum(   60) =   0.0000000137
 Sum(   61) =   0.0000000409
 Sum(   62) =   0.0000000072
 Sum(   63) =   0.0000000076
 Sum(   64) =   0.0000000088
 Sum(   65) =   0.0000000126
 Total      =   0.8599731512
 Orbital     6 of  A1P   1 symmetry
     Normalization coefficient =   1.07834456

 Normalization integral
 Sum(    1) =   0.3396962136
 Sum(    2) =   0.1794497985
 Sum(    3) =   0.2569151683
 Sum(    4) =   0.0462059494
 Sum(    5) =   0.0363134997
 Sum(    6) =   0.0085742335
 Sum(    7) =   0.0396498166
 Sum(    8) =   0.0055322976
 Sum(    9) =   0.0017196754
 Sum(   10) =   0.0048287408
 Sum(   11) =   0.0016579531
 Sum(   12) =   0.0043753168
 Sum(   13) =   0.0009869561
 Sum(   14) =   0.0024079917
 Sum(   15) =   0.0013857557
 Sum(   16) =   0.0021314133
 Sum(   17) =   0.0006730211
 Sum(   18) =   0.0015330590
 Sum(   19) =   0.0042632479
 Sum(   20) =   0.0014056956
 Sum(   21) =   0.0018344958
 Sum(   22) =   0.0006172704
 Sum(   23) =   0.0013555229
 Sum(   24) =   0.0021801909
 Sum(   25) =   0.0011571487
 Sum(   26) =   0.0013930355
 Sum(   27) =   0.0039953552
 Sum(   28) =   0.0004853410
 Sum(   29) =   0.0010417773
 Sum(   30) =   0.0014105585
 Sum(   31) =   0.0008672012
 Sum(   32) =   0.0009957007
 Sum(   33) =   0.0016441021
 Sum(   34) =   0.0003592435
 Sum(   35) =   0.0007594376
 Sum(   36) =   0.0009429222
 Sum(   37) =   0.0027582104
 Sum(   38) =   0.0006279438
 Sum(   39) =   0.0006992142
 Sum(   40) =   0.0009684075
 Sum(   41) =   0.0002601608
 Sum(   42) =   0.0005441016
 Sum(   43) =   0.0006413599
 Sum(   44) =   0.0010775097
 Sum(   45) =   0.0004511425
 Sum(   46) =   0.0004918117
 Sum(   47) =   0.0006227920
 Sum(   48) =   0.0018468483
 Sum(   49) =   0.0001877266
 Sum(   50) =   0.0003895364
 Sum(   51) =   0.0004436812
 Sum(   52) =   0.0006239914
 Sum(   53) =   0.0003248297
 Sum(   54) =   0.0003487212
 Sum(   55) =   0.0004182371
 Sum(   56) =   0.0007113271
 Sum(   57) =   0.0001359535
 Sum(   58) =   0.0002804357
 Sum(   59) =   0.0003118038
 Sum(   60) =   0.0004002818
 Sum(   61) =   0.0011989721
 Sum(   62) =   0.0002357032
 Sum(   63) =   0.0002501459
 Sum(   64) =   0.0002893209
 Sum(   65) =   0.0004114295
 Total      =   0.9786967069
 Orbital     7 of  A1P   1 symmetry
     Normalization coefficient =   1.01082491

 Normalization integral
 Sum(    1) =   0.3673645163
 Sum(    2) =   0.2477252009
 Sum(    3) =   0.0993718758
 Sum(    4) =   0.0449027619
 Sum(    5) =   0.0646882769
 Sum(    6) =   0.0201084544
 Sum(    7) =   0.0363270241
 Sum(    8) =   0.0077032410
 Sum(    9) =   0.0087410072
 Sum(   10) =   0.0032277478
 Sum(   11) =   0.0041920787
 Sum(   12) =   0.0081633258
 Sum(   13) =   0.0013270914
 Sum(   14) =   0.0014725985
 Sum(   15) =   0.0033999326
 Sum(   16) =   0.0010569227
 Sum(   17) =   0.0012734829
 Sum(   18) =   0.0015136838
 Sum(   19) =   0.0008145505
 Sum(   20) =   0.0008833075
 Sum(   21) =   0.0012069940
 Sum(   22) =   0.0024574835
 Sum(   23) =   0.0006515836
 Sum(   24) =   0.0007230604
 Sum(   25) =   0.0008134040
 Sum(   26) =   0.0019897443
 Sum(   27) =   0.0007035392
 Sum(   28) =   0.0007321402
 Sum(   29) =   0.0009026995
 Sum(   30) =   0.0011455383
 Sum(   31) =   0.0006748952
 Sum(   32) =   0.0007260981
 Sum(   33) =   0.0007845037
 Sum(   34) =   0.0011567043
 Sum(   35) =   0.0022028564
 Sum(   36) =   0.0006386006
 Sum(   37) =   0.0006573956
 Sum(   38) =   0.0007582933
 Sum(   39) =   0.0008698252
 Sum(   40) =   0.0021580055
 Sum(   41) =   0.0005622552
 Sum(   42) =   0.0005933682
 Sum(   43) =   0.0006278299
 Sum(   44) =   0.0007962513
 Sum(   45) =   0.0010188756
 Sum(   46) =   0.0004992440
 Sum(   47) =   0.0005103341
 Sum(   48) =   0.0005668203
 Sum(   49) =   0.0006213037
 Sum(   50) =   0.0009297534
 Sum(   51) =   0.0017938024
 Sum(   52) =   0.0004254009
 Sum(   53) =   0.0004434925
 Sum(   54) =   0.0004628940
 Sum(   55) =   0.0005463428
 Sum(   56) =   0.0006316878
 Sum(   57) =   0.0015903201
 Sum(   58) =   0.0003676691
 Sum(   59) =   0.0003741006
 Sum(   60) =   0.0004055379
 Sum(   61) =   0.0004336230
 Sum(   62) =   0.0005583993
 Sum(   63) =   0.0007201887
 Sum(   64) =   0.0003099910
 Sum(   65) =   0.0003204653
 Sum(   66) =   0.0003314350
 Sum(   67) =   0.0003751673
 Sum(   68) =   0.0004143426
 Sum(   69) =   0.0006274896
 Sum(   70) =   0.0012174418
 Sum(   71) =   0.0002654548
 Sum(   72) =   0.0002692146
 Sum(   73) =   0.0002870434
 Sum(   74) =   0.0003022150
 Sum(   75) =   0.0003616061
 Sum(   76) =   0.0004207452
 Sum(   77) =   0.0010685381
 Sum(   78) =   0.0002236453
 Sum(   79) =   0.0002297999
 Sum(   80) =   0.0002361402
 Sum(   81) =   0.0002601663
 Sum(   82) =   0.0002800356
 Sum(   83) =   0.0003644165
 Sum(   84) =   0.0004723810
 Sum(   85) =   0.0001912149
 Sum(   86) =   0.0001934560
 Sum(   87) =   0.0002038364
 Sum(   88) =   0.0002123878
 Sum(   89) =   0.0002433340
 Sum(   90) =   0.0002702068
 Sum(   91) =   0.0004125132
 Sum(   92) =   0.0008038875
 Sum(   93) =   0.0001614852
 Sum(   94) =   0.0001651762
 Sum(   95) =   0.0001689363
 Sum(   96) =   0.0001826709
 Sum(   97) =   0.0001934514
 Sum(   98) =   0.0002336410
 Sum(   99) =   0.0002730759
 Sum(  100) =   0.0006979726
 Sum(  101) =   0.0001383442
 Sum(  102) =   0.0001397095
 Sum(  103) =   0.0001459161
 Sum(  104) =   0.0001509155
 Sum(  105) =   0.0001680602
 Sum(  106) =   0.0001817616
 Sum(  107) =   0.0002382748
 Sum(  108) =   0.0003100633
 Sum(  109) =   0.0001174123
 Sum(  110) =   0.0001196775
 Sum(  111) =   0.0001219670
 Sum(  112) =   0.0001301018
 Sum(  113) =   0.0001362598
 Sum(  114) =   0.0001574320
 Sum(  115) =   0.0001755166
 Sum(  116) =   0.0002695454
 Sum(  117) =   0.0005270302
 Total      =   0.9781629083
 Orbital     8 of  EP    1 symmetry
     Normalization coefficient =   1.01110069

 Normalization integral
 Sum(    1) =   0.8456215901
 Sum(    2) =   0.0155824257
 Sum(    3) =   0.0087936320
 Sum(    4) =   0.0283011905
 Sum(    5) =   0.0016308228
 Sum(    6) =   0.0111468464
 Sum(    7) =   0.0516078889
 Sum(    8) =   0.0003014066
 Sum(    9) =   0.0038492474
 Sum(   10) =   0.0108185158
 Sum(   11) =   0.0000820876
 Sum(   12) =   0.0002165862
 Sum(   13) =   0.0015389588
 Sum(   14) =   0.0037657796
 Sum(   15) =   0.0000354486
 Sum(   16) =   0.0000545231
 Sum(   17) =   0.0000767529
 Sum(   18) =   0.0001748347
 Sum(   19) =   0.0004861287
 Sum(   20) =   0.0000255408
 Sum(   21) =   0.0000333319
 Sum(   22) =   0.0000327721
 Sum(   23) =   0.0000719696
 Sum(   24) =   0.0001157395
 Sum(   25) =   0.0000186257
 Sum(   26) =   0.0000224226
 Sum(   27) =   0.0000643101
 Sum(   28) =   0.0000100217
 Sum(   29) =   0.0000215115
 Sum(   30) =   0.0000291264
 Sum(   31) =   0.0000134263
 Sum(   32) =   0.0000154157
 Sum(   33) =   0.0000254545
 Sum(   34) =   0.0000067163
 Sum(   35) =   0.0000141983
 Sum(   36) =   0.0000176287
 Sum(   37) =   0.0000515671
 Sum(   38) =   0.0000096014
 Sum(   39) =   0.0000106911
 Sum(   40) =   0.0000148071
 Sum(   41) =   0.0000045729
 Sum(   42) =   0.0000095637
 Sum(   43) =   0.0000112732
 Sum(   44) =   0.0000189395
 Sum(   45) =   0.0000068568
 Sum(   46) =   0.0000074749
 Sum(   47) =   0.0000094656
 Sum(   48) =   0.0000280695
 Sum(   49) =   0.0000032071
 Sum(   50) =   0.0000066548
 Sum(   51) =   0.0000075798
 Sum(   52) =   0.0000106602
 Sum(   53) =   0.0000048995
 Sum(   54) =   0.0000052598
 Sum(   55) =   0.0000063084
 Sum(   56) =   0.0000107291
 Sum(   57) =   0.0000022781
 Sum(   58) =   0.0000046990
 Sum(   59) =   0.0000052246
 Sum(   60) =   0.0000067072
 Sum(   61) =   0.0000200902
 Sum(   62) =   0.0000035318
 Sum(   63) =   0.0000037482
 Sum(   64) =   0.0000043352
 Sum(   65) =   0.0000061648
 Total      =   0.9849178385
 Orbital     9 of  A1P   1 symmetry
     Normalization coefficient =   1.00762747

 Normalization integral
 Sum(    1) =   0.2070880499
 Sum(    2) =   0.3768008047
 Sum(    3) =   0.0204050842
 Sum(    4) =   0.0396138258
 Sum(    5) =   0.1294062298
 Sum(    6) =   0.0039516306
 Sum(    7) =   0.0712002224
 Sum(    8) =   0.0054437064
 Sum(    9) =   0.0126824781
 Sum(   10) =   0.0014397406
 Sum(   11) =   0.0097651130
 Sum(   12) =   0.0310511138
 Sum(   13) =   0.0013187172
 Sum(   14) =   0.0029295521
 Sum(   15) =   0.0252020361
 Sum(   16) =   0.0006430711
 Sum(   17) =   0.0024729725
 Sum(   18) =   0.0055400042
 Sum(   19) =   0.0004446242
 Sum(   20) =   0.0009593426
 Sum(   21) =   0.0039135346
 Sum(   22) =   0.0114101932
 Sum(   23) =   0.0000688981
 Sum(   24) =   0.0003919331
 Sum(   25) =   0.0013846363
 Sum(   26) =   0.0059445053
 Sum(   27) =   0.0000547503
 Sum(   28) =   0.0001653955
 Sum(   29) =   0.0008954732
 Sum(   30) =   0.0016488013
 Sum(   31) =   0.0000296221
 Sum(   32) =   0.0001037214
 Sum(   33) =   0.0004418526
 Sum(   34) =   0.0009896203
 Sum(   35) =   0.0037565278
 Sum(   36) =   0.0000146380
 Sum(   37) =   0.0000628965
 Sum(   38) =   0.0002571653
 Sum(   39) =   0.0004856944
 Sum(   40) =   0.0022514749
 Sum(   41) =   0.0000121127
 Sum(   42) =   0.0000286505
 Sum(   43) =   0.0001637180
 Sum(   44) =   0.0002707613
 Sum(   45) =   0.0007813938
 Sum(   46) =   0.0000037496
 Sum(   47) =   0.0000266580
 Sum(   48) =   0.0000861956
 Sum(   49) =   0.0001781438
 Sum(   50) =   0.0004513378
 Sum(   51) =   0.0012762359
 Sum(   52) =   0.0000061574
 Sum(   53) =   0.0000096784
 Sum(   54) =   0.0000690430
 Sum(   55) =   0.0000933458
 Sum(   56) =   0.0002692363
 Sum(   57) =   0.0007335104
 Sum(   58) =   0.0000010904
 Sum(   59) =   0.0000130177
 Sum(   60) =   0.0000319635
 Sum(   61) =   0.0000756808
 Sum(   62) =   0.0001463779
 Sum(   63) =   0.0003042028
 Sum(   64) =   0.0000033286
 Sum(   65) =   0.0000033608
 Sum(   66) =   0.0000313640
 Sum(   67) =   0.0000351628
 Sum(   68) =   0.0001086915
 Sum(   69) =   0.0001633390
 Sum(   70) =   0.0006257411
 Sum(   71) =   0.0000003308
 Sum(   72) =   0.0000066016
 Sum(   73) =   0.0000122903
 Sum(   74) =   0.0000340740
 Sum(   75) =   0.0000539271
 Sum(   76) =   0.0001119317
 Sum(   77) =   0.0003420382
 Sum(   78) =   0.0000019099
 Sum(   79) =   0.0000011094
 Sum(   80) =   0.0000149191
 Sum(   81) =   0.0000135208
 Sum(   82) =   0.0000472753
 Sum(   83) =   0.0000546252
 Sum(   84) =   0.0001537796
 Sum(   85) =   0.0000001199
 Sum(   86) =   0.0000034277
 Sum(   87) =   0.0000047427
 Sum(   88) =   0.0000158420
 Sum(   89) =   0.0000208267
 Sum(   90) =   0.0000462851
 Sum(   91) =   0.0000773667
 Sum(   92) =   0.0002475144
 Sum(   93) =   0.0000011537
 Sum(   94) =   0.0000003193
 Sum(   95) =   0.0000073679
 Sum(   96) =   0.0000051047
 Sum(   97) =   0.0000215457
 Sum(   98) =   0.0000198936
 Sum(   99) =   0.0000574746
 Sum(  100) =   0.0001211069
 Sum(  101) =   0.0000000658
 Sum(  102) =   0.0000018331
 Sum(  103) =   0.0000018145
 Sum(  104) =   0.0000076053
 Sum(  105) =   0.0000082306
 Sum(  106) =   0.0000204159
 Sum(  107) =   0.0000262277
 Sum(  108) =   0.0000616833
 Sum(  109) =   0.0000007317
 Sum(  110) =   0.0000000783
 Sum(  111) =   0.0000038384
 Sum(  112) =   0.0000019153
 Sum(  113) =   0.0000104087
 Sum(  114) =   0.0000076223
 Sum(  115) =   0.0000247491
 Sum(  116) =   0.0000274202
 Sum(  117) =   0.0001187706
 Total      =   0.9904547377
 Orbital    10 of  EP    1 symmetry
     Normalization coefficient =   1.00480707

 Normalization integral
 Sum(    1) =   0.7535007162
 Sum(    2) =   0.0491109159
 Sum(    3) =   0.0900084989
 Sum(    4) =   0.0074417855
 Sum(    5) =   0.0149434025
 Sum(    6) =   0.0017444948
 Sum(    7) =   0.0413071449
 Sum(    8) =   0.0038301614
 Sum(    9) =   0.0004635237
 Sum(   10) =   0.0064164920
 Sum(   11) =   0.0010906639
 Sum(   12) =   0.0121321486
 Sum(   13) =   0.0001428320
 Sum(   14) =   0.0016776268
 Sum(   15) =   0.0003550285
 Sum(   16) =   0.0022840995
 Sum(   17) =   0.0000505305
 Sum(   18) =   0.0005474832
 Sum(   19) =   0.0043618164
 Sum(   20) =   0.0001332850
 Sum(   21) =   0.0007218731
 Sum(   22) =   0.0000203088
 Sum(   23) =   0.0002098638
 Sum(   24) =   0.0009625896
 Sum(   25) =   0.0000551532
 Sum(   26) =   0.0002739162
 Sum(   27) =   0.0018028619
 Sum(   28) =   0.0000086871
 Sum(   29) =   0.0000870580
 Sum(   30) =   0.0003349350
 Sum(   31) =   0.0000237616
 Sum(   32) =   0.0001120370
 Sum(   33) =   0.0004235205
 Sum(   34) =   0.0000038084
 Sum(   35) =   0.0000373659
 Sum(   36) =   0.0001314386
 Sum(   37) =   0.0007639874
 Sum(   38) =   0.0000104136
 Sum(   39) =   0.0000474446
 Sum(   40) =   0.0001501373
 Sum(   41) =   0.0000016854
 Sum(   42) =   0.0000162840
 Sum(   43) =   0.0000542510
 Sum(   44) =   0.0001808551
 Sum(   45) =   0.0000046410
 Sum(   46) =   0.0000206405
 Sum(   47) =   0.0000596208
 Sum(   48) =   0.0003175065
 Sum(   49) =   0.0000007700
 Sum(   50) =   0.0000073542
 Sum(   51) =   0.0000236278
 Sum(   52) =   0.0000658591
 Total      =   0.9984769070
 Orbital    11 of  A2P   1 symmetry
     Normalization coefficient =   1.00076242

 Normalization integral
 Sum(    1) =   0.4446029981
 Sum(    2) =   0.2435265929
 Sum(    3) =   0.0812812395
 Sum(    4) =   0.0617724379
 Sum(    5) =   0.0403909957
 Sum(    6) =   0.0192474029
 Sum(    7) =   0.0235918167
 Sum(    8) =   0.0190955061
 Sum(    9) =   0.0075064957
 Sum(   10) =   0.0116835795
 Sum(   11) =   0.0085872234
 Sum(   12) =   0.0047171312
 Sum(   13) =   0.0030103857
 Sum(   14) =   0.0051429750
 Sum(   15) =   0.0037246885
 Sum(   16) =   0.0026734987
 Sum(   17) =   0.0012947293
 Sum(   18) =   0.0023209988
 Sum(   19) =   0.0012132493
 Sum(   20) =   0.0017032340
 Sum(   21) =   0.0013669665
 Sum(   22) =   0.0006091573
 Sum(   23) =   0.0011236751
 Sum(   24) =   0.0007745612
 Sum(   25) =   0.0008509955
 Sum(   26) =   0.0007258438
 Sum(   27) =   0.0003687788
 Sum(   28) =   0.0003135169
 Sum(   29) =   0.0005891315
 Sum(   30) =   0.0004571718
 Sum(   31) =   0.0004509512
 Sum(   32) =   0.0003994256
 Sum(   33) =   0.0002687020
 Sum(   34) =   0.0001670201
 Sum(   35) =   0.0003178695
 Sum(   36) =   0.0002635192
 Sum(   37) =   0.0001314367
 Sum(   38) =   0.0002417038
 Sum(   39) =   0.0002195778
 Sum(   40) =   0.0001668360
 Sum(   41) =   0.0000891969
 Sum(   42) =   0.0001713187
 Sum(   43) =   0.0001480918
 Sum(   44) =   0.0000980147
 Sum(   45) =   0.0001288370
 Sum(   46) =   0.0001191621
 Sum(   47) =   0.0000969802
 Sum(   48) =   0.0000477484
 Sum(   49) =   0.0000472313
 Sum(   50) =   0.0000913363
 Sum(   51) =   0.0000812424
 Sum(   52) =   0.0000608408
 Sum(   53) =   0.0000685766
 Sum(   54) =   0.0000642719
 Sum(   55) =   0.0000546604
 Sum(   56) =   0.0000357574
 Sum(   57) =   0.0000254366
 Sum(   58) =   0.0000494466
 Sum(   59) =   0.0000448969
 Sum(   60) =   0.0000360689
 Sum(   61) =   0.0000175889
 Total      =   0.9984707239
 Orbital    12 of  A2PP  1 symmetry
     Normalization coefficient =   1.00076552

 Normalization integral
 Sum(    1) =   0.3486276059
 Sum(    2) =   0.1282459931
 Sum(    3) =   0.1417035584
 Sum(    4) =   0.0605789596
 Sum(    5) =   0.0454342063
 Sum(    6) =   0.0466545968
 Sum(    7) =   0.0307919434
 Sum(    8) =   0.0255629272
 Sum(    9) =   0.0224953628
 Sum(   10) =   0.0183468492
 Sum(   11) =   0.0149920051
 Sum(   12) =   0.0107085630
 Sum(   13) =   0.0112843677
 Sum(   14) =   0.0104783340
 Sum(   15) =   0.0063618547
 Sum(   16) =   0.0077058184
 Sum(   17) =   0.0068146740
 Sum(   18) =   0.0057924648
 Sum(   19) =   0.0048435613
 Sum(   20) =   0.0046129120
 Sum(   21) =   0.0035475544
 Sum(   22) =   0.0024832824
 Sum(   23) =   0.0032401125
 Sum(   24) =   0.0029806252
 Sum(   25) =   0.0026967520
 Sum(   26) =   0.0015788294
 Sum(   27) =   0.0021253271
 Sum(   28) =   0.0020528711
 Sum(   29) =   0.0017335383
 Sum(   30) =   0.0014498650
 Sum(   31) =   0.0014643906
 Sum(   32) =   0.0013782008
 Sum(   33) =   0.0012863187
 Sum(   34) =   0.0009605649
 Sum(   35) =   0.0006650044
 Sum(   36) =   0.0010118891
 Sum(   37) =   0.0009859425
 Sum(   38) =   0.0008745840
 Sum(   39) =   0.0007808767
 Sum(   40) =   0.0004479329
 Sum(   41) =   0.0007266006
 Sum(   42) =   0.0006938110
 Sum(   43) =   0.0006594061
 Sum(   44) =   0.0005434678
 Sum(   45) =   0.0004503005
 Sum(   46) =   0.0005229039
 Sum(   47) =   0.0005124454
 Sum(   48) =   0.0004683035
 Sum(   49) =   0.0004322792
 Sum(   50) =   0.0003172410
 Sum(   51) =   0.0002181023
 Sum(   52) =   0.0003836373
 Sum(   53) =   0.0003699333
 Sum(   54) =   0.0003557045
 Sum(   55) =   0.0003091545
 Sum(   56) =   0.0002738217
 Sum(   57) =   0.0001550320
 Sum(   58) =   0.0002791808
 Sum(   59) =   0.0002747017
 Sum(   60) =   0.0002560094
 Sum(   61) =   0.0002410472
 Sum(   62) =   0.0001957080
 Sum(   63) =   0.0001611707
 Sum(   64) =   0.0002051219
 Sum(   65) =   0.0001991757
 Sum(   66) =   0.0001930469
 Sum(   67) =   0.0001733762
 Sum(   68) =   0.0001589277
 Sum(   69) =   0.0001153009
 Sum(   70) =   0.0000788897
 Sum(   71) =   0.0001492645
 Sum(   72) =   0.0001473004
 Sum(   73) =   0.0001391691
 Sum(   74) =   0.0001327456
 Sum(   75) =   0.0001138752
 Sum(   76) =   0.0001003183
 Sum(   77) =   0.0000562841
 Sum(   78) =   0.0001091526
 Sum(   79) =   0.0001065328
 Sum(   80) =   0.0001038469
 Sum(   81) =   0.0000953397
 Sum(   82) =   0.0000892214
 Sum(   83) =   0.0000717053
 Sum(   84) =   0.0000587981
 Sum(   85) =   0.0000791010
 Sum(   86) =   0.0000782317
 Sum(   87) =   0.0000746542
 Sum(   88) =   0.0000718545
 Sum(   89) =   0.0000637953
 Sum(   90) =   0.0000581990
 Sum(   91) =   0.0000418797
 Sum(   92) =   0.0000285542
 Sum(   93) =   0.0000580248
 Sum(   94) =   0.0000568525
 Sum(   95) =   0.0000556555
 Sum(   96) =   0.0000519003
 Sum(   97) =   0.0000492386
 Sum(   98) =   0.0000418569
 Sum(   99) =   0.0000367314
 Sum(  100) =   0.0000204710
 Sum(  101) =   0.0000426245
 Sum(  102) =   0.0000422273
 Sum(  103) =   0.0000406002
 Sum(  104) =   0.0000393357
 Sum(  105) =   0.0000357473
 Sum(  106) =   0.0000333099
 Sum(  107) =   0.0000265739
 Sum(  108) =   0.0000217211
 Total      =   0.9983275155
 Orbital    13 of  EPP   1 symmetry
     Normalization coefficient =   1.00083729

 Normalization integral
 Sum(    1) =   0.1815001747
 Sum(    2) =   0.1234138173
 Sum(    3) =   0.3822053590
 Sum(    4) =   0.0460756349
 Sum(    5) =   0.0800727337
 Sum(    6) =   0.0145921902
 Sum(    7) =   0.0674309987
 Sum(    8) =   0.0199625123
 Sum(    9) =   0.0052429039
 Sum(   10) =   0.0146929116
 Sum(   11) =   0.0065526106
 Sum(   12) =   0.0172396866
 Sum(   13) =   0.0020798465
 Sum(   14) =   0.0050611602
 Sum(   15) =   0.0024067838
 Sum(   16) =   0.0037018612
 Sum(   17) =   0.0007930161
 Sum(   18) =   0.0018063956
 Sum(   19) =   0.0050234107
 Sum(   20) =   0.0010005852
 Sum(   21) =   0.0013058129
 Sum(   22) =   0.0003715261
 Sum(   23) =   0.0008158704
 Sum(   24) =   0.0013122345
 Sum(   25) =   0.0004859261
 Sum(   26) =   0.0005849844
 Sum(   27) =   0.0016778024
 Sum(   28) =   0.0001960692
 Sum(   29) =   0.0004208600
 Sum(   30) =   0.0005698435
 Sum(   31) =   0.0002674659
 Sum(   32) =   0.0003070987
 Sum(   33) =   0.0005070844
 Sum(   34) =   0.0001131170
 Sum(   35) =   0.0002391284
 Sum(   36) =   0.0002969040
 Sum(   37) =   0.0008685031
 Sum(   38) =   0.0001594018
 Sum(   39) =   0.0001774937
 Sum(   40) =   0.0002458285
 Sum(   41) =   0.0000697175
 Sum(   42) =   0.0001458076
 Sum(   43) =   0.0001718711
 Sum(   44) =   0.0002887519
 Sum(   45) =   0.0001021549
 Sum(   46) =   0.0001113639
 Sum(   47) =   0.0001410228
 Sum(   48) =   0.0004181961
 Sum(   49) =   0.0000458188
 Sum(   50) =   0.0000950749
 Sum(   51) =   0.0001082902
 Sum(   52) =   0.0001522996
 Sum(   53) =   0.0000688446
 Sum(   54) =   0.0000739082
 Sum(   55) =   0.0000886415
 Sum(   56) =   0.0001507596
 Sum(   57) =   0.0000315542
 Sum(   58) =   0.0000650878
 Sum(   59) =   0.0000723682
 Sum(   60) =   0.0000929038
 Sum(   61) =   0.0002782789
 Sum(   62) =   0.0000488296
 Sum(   63) =   0.0000518216
 Sum(   64) =   0.0000599374
 Sum(   65) =   0.0000852342
 Total      =   0.9947960861
 Orbital    14 of  A1P   1 symmetry
     Normalization coefficient =   1.00261216

 Normalization integral
 Sum(    1) =   0.2574850172
 Sum(    2) =   0.2048275857
 Sum(    3) =   0.0869967139
 Sum(    4) =   0.0539858257
 Sum(    5) =   0.1410498304
 Sum(    6) =   0.0277699832
 Sum(    7) =   0.0562233042
 Sum(    8) =   0.0149289172
 Sum(    9) =   0.0226167370
 Sum(   10) =   0.0093131433
 Sum(   11) =   0.0113050286
 Sum(   12) =   0.0256556632
 Sum(   13) =   0.0050598418
 Sum(   14) =   0.0064841726
 Sum(   15) =   0.0119033304
 Sum(   16) =   0.0035619813
 Sum(   17) =   0.0039225323
 Sum(   18) =   0.0056870760
 Sum(   19) =   0.0019120824
 Sum(   20) =   0.0022444315
 Sum(   21) =   0.0027140053
 Sum(   22) =   0.0069022408
 Sum(   23) =   0.0011941685
 Sum(   24) =   0.0012629272
 Sum(   25) =   0.0016069825
 Sum(   26) =   0.0034160323
 Sum(   27) =   0.0007544592
 Sum(   28) =   0.0008088668
 Sum(   29) =   0.0009689437
 Sum(   30) =   0.0013411268
 Sum(   31) =   0.0005142594
 Sum(   32) =   0.0005601042
 Sum(   33) =   0.0006044849
 Sum(   34) =   0.0009237603
 Sum(   35) =   0.0017560363
 Sum(   36) =   0.0003507497
 Sum(   37) =   0.0003525411
 Sum(   38) =   0.0004353606
 Sum(   39) =   0.0004655563
 Sum(   40) =   0.0013183135
 Sum(   41) =   0.0002516751
 Sum(   42) =   0.0002799249
 Sum(   43) =   0.0002707856
 Sum(   44) =   0.0004010661
 Sum(   45) =   0.0004308275
 Sum(   46) =   0.0001849786
 Sum(   47) =   0.0001785407
 Sum(   48) =   0.0002249422
 Sum(   49) =   0.0002080522
 Sum(   50) =   0.0003987091
 Sum(   51) =   0.0005840131
 Sum(   52) =   0.0001386016
 Sum(   53) =   0.0001550474
 Sum(   54) =   0.0001417506
 Sum(   55) =   0.0002062942
 Sum(   56) =   0.0001837294
 Sum(   57) =   0.0006516533
 Sum(   58) =   0.0001067213
 Sum(   59) =   0.0001011958
 Sum(   60) =   0.0001270276
 Sum(   61) =   0.0001101219
 Sum(   62) =   0.0001895217
 Sum(   63) =   0.0001733007
 Sum(   64) =   0.0000823479
 Sum(   65) =   0.0000916971
 Sum(   66) =   0.0000820751
 Sum(   67) =   0.0001159660
 Sum(   68) =   0.0000961733
 Sum(   69) =   0.0002099237
 Sum(   70) =   0.0002667130
 Sum(   71) =   0.0000657014
 Sum(   72) =   0.0000620068
 Sum(   73) =   0.0000765291
 Sum(   74) =   0.0000649987
 Sum(   75) =   0.0001040133
 Sum(   76) =   0.0000848885
 Sum(   77) =   0.0003318837
 Sum(   78) =   0.0000525837
 Sum(   79) =   0.0000579506
 Sum(   80) =   0.0000518501
 Sum(   81) =   0.0000704387
 Sum(   82) =   0.0000575581
 Sum(   83) =   0.0001059789
 Sum(   84) =   0.0000911785
 Sum(   85) =   0.0000431052
 Sum(   86) =   0.0000407842
 Sum(   87) =   0.0000491687
 Sum(   88) =   0.0000419233
 Sum(   89) =   0.0000628247
 Sum(   90) =   0.0000500272
 Sum(   91) =   0.0001139887
 Sum(   92) =   0.0001399420
 Sum(   93) =   0.0000353476
 Sum(   94) =   0.0000385222
 Sum(   95) =   0.0000347145
 Sum(   96) =   0.0000453888
 Sum(   97) =   0.0000373389
 Sum(   98) =   0.0000618336
 Sum(   99) =   0.0000495547
 Sum(  100) =   0.0001966590
 Sum(  101) =   0.0000296407
 Sum(  102) =   0.0000281846
 Sum(  103) =   0.0000331958
 Sum(  104) =   0.0000286665
 Sum(  105) =   0.0000405822
 Sum(  106) =   0.0000325163
 Sum(  107) =   0.0000610408
 Sum(  108) =   0.0000522677
 Sum(  109) =   0.0000250147
 Sum(  110) =   0.0000269473
 Sum(  111) =   0.0000245785
 Sum(  112) =   0.0000309464
 Sum(  113) =   0.0000259666
 Sum(  114) =   0.0000395378
 Sum(  115) =   0.0000316281
 Sum(  116) =   0.0000714306
 Sum(  117) =   0.0000898148
 Total      =   0.9908181370
 Orbital    15 of  EP    1 symmetry
     Normalization coefficient =   1.00462279

 Normalization integral
 Sum(    1) =   0.4900370748
 Sum(    2) =   0.0782426713
 Sum(    3) =   0.0315277891
 Sum(    4) =   0.0130827843
 Sum(    5) =   0.1681085394
 Sum(    6) =   0.0211055141
 Sum(    7) =   0.0823259915
 Sum(    8) =   0.0039287936
 Sum(    9) =   0.0149509998
 Sum(   10) =   0.0069982182
 Sum(   11) =   0.0140874646
 Sum(   12) =   0.0164861122
 Sum(   13) =   0.0014695977
 Sum(   14) =   0.0024083635
 Sum(   15) =   0.0094555857
 Sum(   16) =   0.0024482070
 Sum(   17) =   0.0043337336
 Sum(   18) =   0.0032983729
 Sum(   19) =   0.0006346014
 Sum(   20) =   0.0005665098
 Sum(   21) =   0.0021748012
 Sum(   22) =   0.0032690072
 Sum(   23) =   0.0004036807
 Sum(   24) =   0.0008731408
 Sum(   25) =   0.0004213587
 Sum(   26) =   0.0045287516
 Sum(   27) =   0.0002844496
 Sum(   28) =   0.0001875337
 Sum(   29) =   0.0007482092
 Sum(   30) =   0.0004412544
 Sum(   31) =   0.0001727268
 Sum(   32) =   0.0003527953
 Sum(   33) =   0.0001409658
 Sum(   34) =   0.0010044484
 Sum(   35) =   0.0005689253
 Sum(   36) =   0.0001340212
 Sum(   37) =   0.0000823269
 Sum(   38) =   0.0002993948
 Sum(   39) =   0.0001228026
 Sum(   40) =   0.0014671206
 Sum(   41) =   0.0000736292
 Sum(   42) =   0.0001468721
 Sum(   43) =   0.0000513293
 Sum(   44) =   0.0003433641
 Sum(   45) =   0.0001020658
 Sum(   46) =   0.0000674815
 Sum(   47) =   0.0000404368
 Sum(   48) =   0.0001358382
 Sum(   49) =   0.0000447203
 Sum(   50) =   0.0003649866
 Sum(   51) =   0.0002036307
 Sum(   52) =   0.0000387096
 Sum(   53) =   0.0000727749
 Sum(   54) =   0.0000250553
 Sum(   55) =   0.0001493363
 Sum(   56) =   0.0000338458
 Sum(   57) =   0.0006657744
 Sum(   58) =   0.0000363580
 Sum(   59) =   0.0000216656
 Sum(   60) =   0.0000679107
 Sum(   61) =   0.0000193363
 Sum(   62) =   0.0001471781
 Sum(   63) =   0.0000424772
 Sum(   64) =   0.0000213115
 Sum(   65) =   0.0000382842
 Sum(   66) =   0.0000130674
 Sum(   67) =   0.0000718580
 Sum(   68) =   0.0000130679
 Sum(   69) =   0.0001787890
 Sum(   70) =   0.0000549376
 Sum(   71) =   0.0000204578
 Sum(   72) =   0.0000123082
 Sum(   73) =   0.0000358884
 Sum(   74) =   0.0000093716
 Sum(   75) =   0.0000685518
 Sum(   76) =   0.0000138706
 Sum(   77) =   0.0002892432
 Sum(   78) =   0.0000124447
 Sum(   79) =   0.0000212069
 Sum(   80) =   0.0000075660
 Sum(   81) =   0.0000369283
 Sum(   82) =   0.0000060181
 Sum(   83) =   0.0000745595
 Sum(   84) =   0.0000113440
 Sum(   85) =   0.0000119441
 Sum(   86) =   0.0000074377
 Sum(   87) =   0.0000197030
 Sum(   88) =   0.0000052289
 Sum(   89) =   0.0000343157
 Sum(   90) =   0.0000056734
 Sum(   91) =   0.0000806643
 Sum(   92) =   0.0000221812
 Sum(   93) =   0.0000074827
 Sum(   94) =   0.0000120532
 Sum(   95) =   0.0000046806
 Sum(   96) =   0.0000196556
 Sum(   97) =   0.0000033058
 Sum(   98) =   0.0000350974
 Sum(   99) =   0.0000039577
 Sum(  100) =   0.0001401687
 Sum(  101) =   0.0000071353
 Sum(  102) =   0.0000046600
 Sum(  103) =   0.0000111043
 Sum(  104) =   0.0000032362
 Sum(  105) =   0.0000179694
 Sum(  106) =   0.0000028806
 Sum(  107) =   0.0000343208
 Sum(  108) =   0.0000051397
 Sum(  109) =   0.0000047246
 Sum(  110) =   0.0000071791
 Sum(  111) =   0.0000031136
 Sum(  112) =   0.0000110280
 Sum(  113) =   0.0000021606
 Sum(  114) =   0.0000180371
 Sum(  115) =   0.0000019710
 Sum(  116) =   0.0000402714
 Sum(  117) =   0.0000061416
 Total      =   0.9876751142
 Orbital    16 of  EP    1 symmetry
     Normalization coefficient =   1.00622000

 Normalization integral
 Sum(    1) =   0.2772943676
 Sum(    2) =   0.1160287933
 Sum(    3) =   0.4614993853
 Sum(    4) =   0.0234523449
 Sum(    5) =   0.0548143681
 Sum(    6) =   0.0044374279
 Sum(    7) =   0.0205023984
 Sum(    8) =   0.0095129740
 Sum(    9) =   0.0013529800
 Sum(   10) =   0.0037909013
 Sum(   11) =   0.0028426647
 Sum(   12) =   0.0075070230
 Sum(   13) =   0.0005764838
 Sum(   14) =   0.0014022305
 Sum(   15) =   0.0006946445
 Sum(   16) =   0.0010684285
 Sum(   17) =   0.0002743045
 Sum(   18) =   0.0006248329
 Sum(   19) =   0.0017376021
 Sum(   20) =   0.0003060296
 Sum(   21) =   0.0003993838
 Sum(   22) =   0.0001372191
 Sum(   23) =   0.0003013329
 Sum(   24) =   0.0004846608
 Sum(   25) =   0.0001504566
 Sum(   26) =   0.0001811281
 Sum(   27) =   0.0005194986
 Sum(   28) =   0.0000704841
 Sum(   29) =   0.0001512932
 Sum(   30) =   0.0002048512
 Sum(   31) =   0.0000810666
 Sum(   32) =   0.0000930792
 Sum(   33) =   0.0001536942
 Sum(   34) =   0.0000377162
 Sum(   35) =   0.0000797319
 Sum(   36) =   0.0000989961
 Sum(   37) =   0.0002895863
 Sum(   38) =   0.0000460866
 Sum(   39) =   0.0000513174
 Sum(   40) =   0.0000710751
 Sum(   41) =   0.0000211005
 Sum(   42) =   0.0000441297
 Sum(   43) =   0.0000520181
 Sum(   44) =   0.0000873941
 Sum(   45) =   0.0000273085
 Sum(   46) =   0.0000297704
 Sum(   47) =   0.0000376992
 Sum(   48) =   0.0001117982
 Sum(   49) =   0.0000123946
 Sum(   50) =   0.0000257190
 Sum(   51) =   0.0000292941
 Sum(   52) =   0.0000411998
 Sum(   53) =   0.0000164286
 Sum(   54) =   0.0000176369
 Sum(   55) =   0.0000211529
 Sum(   56) =   0.0000359775
 Sum(   57) =   0.0000075459
 Sum(   58) =   0.0000155652
 Sum(   59) =   0.0000173062
 Sum(   60) =   0.0000222174
 Sum(   61) =   0.0000665514
 Sum(   62) =   0.0000102538
 Sum(   63) =   0.0000108821
 Sum(   64) =   0.0000125864
 Sum(   65) =   0.0000178990
 Total      =   0.9941146725
 Orbital    17 of  A1P   1 symmetry
     Normalization coefficient =   1.00295572

 Normalization integral
 Sum(    1) =   0.2919876771
 Sum(    2) =   0.1484425601
 Sum(    3) =   0.0519591115
 Sum(    4) =   0.0146451521
 Sum(    5) =   0.2367566560
 Sum(    6) =   0.0095718379
 Sum(    7) =   0.1508559359
 Sum(    8) =   0.0020850585
 Sum(    9) =   0.0221597214
 Sum(   10) =   0.0012818165
 Sum(   11) =   0.0155226934
 Sum(   12) =   0.0055264254
 Sum(   13) =   0.0004452309
 Sum(   14) =   0.0038227857
 Sum(   15) =   0.0071408688
 Sum(   16) =   0.0002686035
 Sum(   17) =   0.0030859748
 Sum(   18) =   0.0011251968
 Sum(   19) =   0.0001855483
 Sum(   20) =   0.0009251586
 Sum(   21) =   0.0015005157
 Sum(   22) =   0.0087323343
 Sum(   23) =   0.0000540370
 Sum(   24) =   0.0007805196
 Sum(   25) =   0.0002647501
 Sum(   26) =   0.0065663770
 Sum(   27) =   0.0000204883
 Sum(   28) =   0.0002154855
 Sum(   29) =   0.0003609783
 Sum(   30) =   0.0013715473
 Sum(   31) =   0.0000203298
 Sum(   32) =   0.0002548574
 Sum(   33) =   0.0000670577
 Sum(   34) =   0.0012091079
 Sum(   35) =   0.0011450368
 Sum(   36) =   0.0000090812
 Sum(   37) =   0.0000639857
 Sum(   38) =   0.0001262348
 Sum(   39) =   0.0003621970
 Sum(   40) =   0.0011944071
 Sum(   41) =   0.0000072693
 Sum(   42) =   0.0000936018
 Sum(   43) =   0.0000189567
 Sum(   44) =   0.0003695168
 Sum(   45) =   0.0002140908
 Sum(   46) =   0.0000046822
 Sum(   47) =   0.0000210644
 Sum(   48) =   0.0000526065
 Sum(   49) =   0.0001172982
 Sum(   50) =   0.0002708198
 Sum(   51) =   0.0008112151
 Sum(   52) =   0.0000035067
 Sum(   53) =   0.0000394844
 Sum(   54) =   0.0000065063
 Sum(   55) =   0.0001399771
 Sum(   56) =   0.0000673893
 Sum(   57) =   0.0008103801
 Sum(   58) =   0.0000028329
 Sum(   59) =   0.0000076132
 Sum(   60) =   0.0000246366
 Sum(   61) =   0.0000428512
 Sum(   62) =   0.0001001524
 Sum(   63) =   0.0001751893
 Sum(   64) =   0.0000018894
 Sum(   65) =   0.0000180592
 Sum(   66) =   0.0000022703
 Sum(   67) =   0.0000591004
 Sum(   68) =   0.0000243270
 Sum(   69) =   0.0001942334
 Sum(   70) =   0.0001969594
 Sum(   71) =   0.0000017595
 Sum(   72) =   0.0000029877
 Sum(   73) =   0.0000119805
 Sum(   74) =   0.0000166852
 Sum(   75) =   0.0000420779
 Sum(   76) =   0.0000584963
 Sum(   77) =   0.0002462452
 Sum(   78) =   0.0000011704
 Sum(   79) =   0.0000088453
 Sum(   80) =   0.0000007177
 Sum(   81) =   0.0000267372
 Sum(   82) =   0.0000089483
 Sum(   83) =   0.0000721644
 Sum(   84) =   0.0000434711
 Sum(   85) =   0.0000010849
 Sum(   86) =   0.0000012918
 Sum(   87) =   0.0000058951
 Sum(   88) =   0.0000067885
 Sum(   89) =   0.0000185881
 Sum(   90) =   0.0000220387
 Sum(   91) =   0.0000610740
 Sum(   92) =   0.0001250150
 Sum(   93) =   0.0000007923
 Sum(   94) =   0.0000045779
 Sum(   95) =   0.0000001968
 Sum(   96) =   0.0000127086
 Sum(   97) =   0.0000031944
 Sum(   98) =   0.0000304795
 Sum(   99) =   0.0000139194
 Sum(  100) =   0.0001468209
 Sum(  101) =   0.0000006649
 Sum(  102) =   0.0000006211
 Sum(  103) =   0.0000029453
 Sum(  104) =   0.0000028854
 Sum(  105) =   0.0000084983
 Sum(  106) =   0.0000088775
 Sum(  107) =   0.0000228604
 Sum(  108) =   0.0000290322
 Sum(  109) =   0.0000005615
 Sum(  110) =   0.0000025217
 Sum(  111) =   0.0000000596
 Sum(  112) =   0.0000064196
 Sum(  113) =   0.0000011173
 Sum(  114) =   0.0000141043
 Sum(  115) =   0.0000049019
 Sum(  116) =   0.0000382234
 Sum(  117) =   0.0000314581
 Total      =   0.9971843272
 Orbital    18 of  EP    1 symmetry
     Normalization coefficient =   1.00141082

 Normalization integral
 Sum(    1) =   0.3380069670
 Sum(    2) =   0.0862391511
 Sum(    3) =   0.2397962234
 Sum(    4) =   0.0527893121
 Sum(    5) =   0.0926228717
 Sum(    6) =   0.0238437418
 Sum(    7) =   0.0292256150
 Sum(    8) =   0.0344240591
 Sum(    9) =   0.0106085358
 Sum(   10) =   0.0165117889
 Sum(   11) =   0.0142809032
 Sum(   12) =   0.0078447818
 Sum(   13) =   0.0046091635
 Sum(   14) =   0.0078743440
 Sum(   15) =   0.0060962429
 Sum(   16) =   0.0043757477
 Sum(   17) =   0.0020546610
 Sum(   18) =   0.0036832917
 Sum(   19) =   0.0019253570
 Sum(   20) =   0.0027815780
 Sum(   21) =   0.0022324143
 Sum(   22) =   0.0009853368
 Sum(   23) =   0.0018175904
 Sum(   24) =   0.0012528845
 Sum(   25) =   0.0013895411
 Sum(   26) =   0.0011851881
 Sum(   27) =   0.0006021574
 Sum(   28) =   0.0005102441
 Sum(   29) =   0.0009588027
 Sum(   30) =   0.0007440402
 Sum(   31) =   0.0007363310
 Sum(   32) =   0.0006521979
 Sum(   33) =   0.0004387473
 Sum(   34) =   0.0002724755
 Sum(   35) =   0.0005185700
 Sum(   36) =   0.0004299034
 Sum(   37) =   0.0002144249
 Sum(   38) =   0.0003946656
 Sum(   39) =   0.0003585371
 Sum(   40) =   0.0002724179
 Sum(   41) =   0.0001455927
 Sum(   42) =   0.0002796370
 Sum(   43) =   0.0002417247
 Sum(   44) =   0.0001599857
 Sum(   45) =   0.0002103715
 Sum(   46) =   0.0001945739
 Sum(   47) =   0.0001583542
 Sum(   48) =   0.0000779660
 Sum(   49) =   0.0000771124
 Sum(   50) =   0.0001491207
 Sum(   51) =   0.0001326409
 Sum(   52) =   0.0000993321
 Sum(   53) =   0.0001119754
 Sum(   54) =   0.0001049465
 Sum(   55) =   0.0000892522
 Sum(   56) =   0.0000583865
 Sum(   57) =   0.0000415317
 Sum(   58) =   0.0000807342
 Sum(   59) =   0.0000733055
 Sum(   60) =   0.0000588916
 Sum(   61) =   0.0000287184
 Total      =   0.9981349614
 Orbital    19 of  A2PP  1 symmetry
     Normalization coefficient =   1.00093383

 Normalization integral
 Sum(    1) =   0.0696864508
 Sum(    2) =   0.3207943052
 Sum(    3) =   0.0222667113
 Sum(    4) =   0.0268449005
 Sum(    5) =   0.2063914545
 Sum(    6) =   0.0048975352
 Sum(    7) =   0.1189231214
 Sum(    8) =   0.0074736638
 Sum(    9) =   0.0238656627
 Sum(   10) =   0.0011226661
 Sum(   11) =   0.0134615296
 Sum(   12) =   0.0567546379
 Sum(   13) =   0.0018307126
 Sum(   14) =   0.0054175833
 Sum(   15) =   0.0322118272
 Sum(   16) =   0.0004241518
 Sum(   17) =   0.0026882471
 Sum(   18) =   0.0087959870
 Sum(   19) =   0.0005124937
 Sum(   20) =   0.0017375596
 Sum(   21) =   0.0049525797
 Sum(   22) =   0.0190910412
 Sum(   23) =   0.0001245215
 Sum(   24) =   0.0005625315
 Sum(   25) =   0.0023506369
 Sum(   26) =   0.0091775731
 Sum(   27) =   0.0000541377
 Sum(   28) =   0.0004240715
 Sum(   29) =   0.0011137400
 Sum(   30) =   0.0031448969
 Sum(   31) =   0.0000648242
 Sum(   32) =   0.0001329085
 Sum(   33) =   0.0007970751
 Sum(   34) =   0.0014685761
 Sum(   35) =   0.0064988765
 Sum(   36) =   0.0000126485
 Sum(   37) =   0.0001804976
 Sum(   38) =   0.0002975848
 Sum(   39) =   0.0010075161
 Sum(   40) =   0.0030014506
 Sum(   41) =   0.0000348747
 Sum(   42) =   0.0000333295
 Sum(   43) =   0.0003166673
 Sum(   44) =   0.0003863883
 Sum(   45) =   0.0014109540
 Sum(   46) =   0.0000029852
 Sum(   47) =   0.0000829183
 Sum(   48) =   0.0000901485
 Sum(   49) =   0.0003910021
 Sum(   50) =   0.0005772784
 Sum(   51) =   0.0025244608
 Sum(   52) =   0.0000203645
 Sum(   53) =   0.0000089745
 Sum(   54) =   0.0001431117
 Sum(   55) =   0.0001233046
 Sum(   56) =   0.0005083208
 Sum(   57) =   0.0010554649
 Sum(   58) =   0.0000019628
 Sum(   59) =   0.0000430456
 Sum(   60) =   0.0000294294
 Sum(   61) =   0.0001743624
 Sum(   62) =   0.0001766782
 Sum(   63) =   0.0006242852
 Sum(   64) =   0.0000122998
 Sum(   65) =   0.0000022844
 Sum(   66) =   0.0000695911
 Sum(   67) =   0.0000420441
 Sum(   68) =   0.0002147371
 Sum(   69) =   0.0002222895
 Sum(   70) =   0.0011746190
 Sum(   71) =   0.0000016653
 Sum(   72) =   0.0000232750
 Sum(   73) =   0.0000094298
 Sum(   74) =   0.0000826768
 Sum(   75) =   0.0000600346
 Sum(   76) =   0.0002388969
 Sum(   77) =   0.0004334305
 Sum(   78) =   0.0000076578
 Sum(   79) =   0.0000005486
 Sum(   80) =   0.0000354161
 Sum(   81) =   0.0000141268
 Sum(   82) =   0.0000979351
 Sum(   83) =   0.0000691886
 Sum(   84) =   0.0002993055
 Sum(   85) =   0.0000014804
 Sum(   86) =   0.0000130011
 Sum(   87) =   0.0000027961
 Sum(   88) =   0.0000408182
 Sum(   89) =   0.0000206953
 Sum(   90) =   0.0001034291
 Sum(   91) =   0.0000914392
 Sum(   92) =   0.0005137496
 Sum(   93) =   0.0000048931
 Sum(   94) =   0.0000002499
 Sum(   95) =   0.0000186808
 Sum(   96) =   0.0000044132
 Sum(   97) =   0.0000468940
 Sum(   98) =   0.0000229399
 Sum(   99) =   0.0001162903
 Sum(  100) =   0.0001560285
 Sum(  101) =   0.0000012682
 Sum(  102) =   0.0000075129
 Sum(  103) =   0.0000007428
 Sum(  104) =   0.0000209705
 Sum(  105) =   0.0000069755
 Sum(  106) =   0.0000481216
 Sum(  107) =   0.0000282068
 Sum(  108) =   0.0001337054
 Sum(  109) =   0.0000032295
 Sum(  110) =   0.0000002882
 Sum(  111) =   0.0000103665
 Sum(  112) =   0.0000012581
 Sum(  113) =   0.0000238319
 Sum(  114) =   0.0000077561
 Sum(  115) =   0.0000521744
 Sum(  116) =   0.0000326623
 Sum(  117) =   0.0002382876
 Total      =   0.9942058102
 Orbital    20 of  EP    1 symmetry
     Normalization coefficient =   1.00290975

 Normalization integral
 Sum(    1) =   0.5461949536
 Sum(    2) =   0.0512684472
 Sum(    3) =   0.2282758254
 Sum(    4) =   0.0100114330
 Sum(    5) =   0.0290370632
 Sum(    6) =   0.0025892700
 Sum(    7) =   0.0613102155
 Sum(    8) =   0.0067043493
 Sum(    9) =   0.0007383074
 Sum(   10) =   0.0102202845
 Sum(   11) =   0.0018821651
 Sum(   12) =   0.0209365206
 Sum(   13) =   0.0002381738
 Sum(   14) =   0.0027974594
 Sum(   15) =   0.0006127390
 Sum(   16) =   0.0039420971
 Sum(   17) =   0.0000862836
 Sum(   18) =   0.0009348580
 Sum(   19) =   0.0074480446
 Sum(   20) =   0.0002303800
 Sum(   21) =   0.0012477410
 Sum(   22) =   0.0000349717
 Sum(   23) =   0.0003613850
 Sum(   24) =   0.0016575771
 Sum(   25) =   0.0000953746
 Sum(   26) =   0.0004736743
 Sum(   27) =   0.0031176302
 Sum(   28) =   0.0000150078
 Sum(   29) =   0.0001504014
 Sum(   30) =   0.0005786335
 Sum(   31) =   0.0000410983
 Sum(   32) =   0.0001937799
 Sum(   33) =   0.0007325240
 Sum(   34) =   0.0000065843
 Sum(   35) =   0.0000646008
 Sum(   36) =   0.0002272406
 Sum(   37) =   0.0013208373
 Sum(   38) =   0.0000180122
 Sum(   39) =   0.0000820639
 Sum(   40) =   0.0002596891
 Sum(   41) =   0.0000029148
 Sum(   42) =   0.0000281623
 Sum(   43) =   0.0000938243
 Sum(   44) =   0.0003127794
 Sum(   45) =   0.0000080276
 Sum(   46) =   0.0000357022
 Sum(   47) =   0.0001031271
 Sum(   48) =   0.0005491958
 Sum(   49) =   0.0000013317
 Sum(   50) =   0.0000127198
 Sum(   51) =   0.0000408665
 Sum(   52) =   0.0001139094
 Total      =   0.9974402586
 Orbital    21 of  A2P   1 symmetry
     Normalization coefficient =   1.00128233

 Normalization integral
 Sum(    1) =   0.4915913554
 Sum(    2) =   0.2651132532
 Sum(    3) =   0.0486078255
 Sum(    4) =   0.0513228491
 Sum(    5) =   0.0384921400
 Sum(    6) =   0.0149790169
 Sum(    7) =   0.0098859094
 Sum(    8) =   0.0131674979
 Sum(    9) =   0.0115873945
 Sum(   10) =   0.0061416153
 Sum(   11) =   0.0050185797
 Sum(   12) =   0.0035846957
 Sum(   13) =   0.0046309925
 Sum(   14) =   0.0043002048
 Sum(   15) =   0.0026108416
 Sum(   16) =   0.0027002655
 Sum(   17) =   0.0023879913
 Sum(   18) =   0.0020297898
 Sum(   19) =   0.0018291171
 Sum(   20) =   0.0017420150
 Sum(   21) =   0.0013396944
 Sum(   22) =   0.0009377841
 Sum(   23) =   0.0011360771
 Sum(   24) =   0.0010450934
 Sum(   25) =   0.0009455592
 Sum(   26) =   0.0005535833
 Sum(   27) =   0.0007876634
 Sum(   28) =   0.0007608107
 Sum(   29) =   0.0006424633
 Sum(   30) =   0.0005373317
 Sum(   31) =   0.0005288793
 Sum(   32) =   0.0004977510
 Sum(   33) =   0.0004645669
 Sum(   34) =   0.0003469177
 Sum(   35) =   0.0002401730
 Sum(   36) =   0.0003721261
 Sum(   37) =   0.0003625841
 Sum(   38) =   0.0003216316
 Sum(   39) =   0.0002871704
 Sum(   40) =   0.0001647290
 Sum(   41) =   0.0002646146
 Sum(   42) =   0.0002526732
 Sum(   43) =   0.0002401436
 Sum(   44) =   0.0001979210
 Sum(   45) =   0.0001639912
 Sum(   46) =   0.0001919542
 Sum(   47) =   0.0001881150
 Sum(   48) =   0.0001719108
 Sum(   49) =   0.0001586865
 Sum(   50) =   0.0001164568
 Sum(   51) =   0.0000800638
 Sum(   52) =   0.0001403559
 Sum(   53) =   0.0001353422
 Sum(   54) =   0.0001301365
 Sum(   55) =   0.0001131060
 Sum(   56) =   0.0001001792
 Sum(   57) =   0.0000567194
 Sum(   58) =   0.0001024121
 Sum(   59) =   0.0001007691
 Sum(   60) =   0.0000939122
 Sum(   61) =   0.0000884236
 Sum(   62) =   0.0000717918
 Sum(   63) =   0.0000591224
 Sum(   64) =   0.0000751718
 Sum(   65) =   0.0000729926
 Sum(   66) =   0.0000707466
 Sum(   67) =   0.0000635378
 Sum(   68) =   0.0000582428
 Sum(   69) =   0.0000422547
 Sum(   70) =   0.0000289110
 Sum(   71) =   0.0000547467
 Sum(   72) =   0.0000540263
 Sum(   73) =   0.0000510440
 Sum(   74) =   0.0000486880
 Sum(   75) =   0.0000417668
 Sum(   76) =   0.0000367944
 Sum(   77) =   0.0000206437
 Sum(   78) =   0.0000400177
 Sum(   79) =   0.0000390572
 Sum(   80) =   0.0000380725
 Sum(   81) =   0.0000349536
 Sum(   82) =   0.0000327105
 Sum(   83) =   0.0000262887
 Sum(   84) =   0.0000215566
 Sum(   85) =   0.0000290105
 Sum(   86) =   0.0000286916
 Sum(   87) =   0.0000273796
 Sum(   88) =   0.0000263528
 Sum(   89) =   0.0000233971
 Sum(   90) =   0.0000213446
 Sum(   91) =   0.0000153595
 Sum(   92) =   0.0000104723
 Sum(   93) =   0.0000212776
 Sum(   94) =   0.0000208477
 Sum(   95) =   0.0000204088
 Sum(   96) =   0.0000190318
 Sum(   97) =   0.0000180557
 Sum(   98) =   0.0000153489
 Sum(   99) =   0.0000134694
 Sum(  100) =   0.0000075067
 Sum(  101) =   0.0000156323
 Sum(  102) =   0.0000154867
 Sum(  103) =   0.0000148900
 Sum(  104) =   0.0000144262
 Sum(  105) =   0.0000131102
 Sum(  106) =   0.0000122163
 Sum(  107) =   0.0000097459
 Sum(  108) =   0.0000079661
 Total      =   0.9985883928
 Orbital    22 of  EPP   1 symmetry
     Normalization coefficient =   1.00070655
 Compute final expansions Fri Jan 26 00:23:33 2001
 delt cpu =   237.0  tot cpu =   237.0  tot wall =   257.0
Fri Jan 26 00:23:33 CST 2001
314.427u 6.730s 5:47.04 92.5% 0+0k 1240+24io 19pf+0w
Rotated geometry (fort.51)
 '# rhf/6-31G scf=direct pop=full test Gfinput                                '
   12
     -1.627300    0.000000    0.000000
     -2.946699    0.000000    0.000000
     -0.813650    1.409282    0.000000
     -1.368148    2.369705    0.000000
      0.813650    1.409282    0.000000
      1.473349    2.551916    0.000000
      1.627300    0.000000    0.000000
      2.736299    0.000000    0.000000
      0.813650   -1.409282    0.000000
      1.473349   -2.551916    0.000000
     -0.813650   -1.409282    0.000000
     -1.368148   -2.369705    0.000000
      6.    9.    6.    1.    6.    9.    6.    1.    6.    9.
      6.    1.

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


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

 Begining timer Fri Jan 26 00:23:33 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 Fri Jan 26 00:24:28 2001
 delt cpu =    49.5  tot cpu =    49.5  tot wall =    55.0
Fri Jan 26 00:24:28 CST 2001
46.943u 2.725s 0:54.59 90.9% 0+0k 321+6io 2pf+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 Fri Jan 26 00:24:28 2001
 vasymp =  0.66000000E+02 facnorm =  0.10000000E+01
 Electronic part Fri Jan 26 00:24:37 2001
 delt cpu =     8.7  tot cpu =     8.7  tot wall =     9.0
 Nuclear part Fri Jan 26 00:24:51 2001
 delt cpu =     9.8  tot cpu =    18.5  tot wall =    23.0
Fri Jan 26 00:24:51 CST 2001
64.179u 4.063s 1:18.28 87.1% 0+0k 640+9io 4pf+0w

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

 Begining timer Fri Jan 26 00:24:52 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 Fri Jan 26 00:25:16 2001
 delt cpu =    23.4  tot cpu =    23.4  tot wall =    24.0
Fri Jan 26 00:25:16 CST 2001
85.394u 6.365s 1:43.01 89.0% 0+0k 658+13io 14pf+0w
Fri Jan 26 00:25:17 CST 2001
85.417u 6.420s 1:43.56 88.6% 0+0k 686+14io 32pf+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 Fri Jan 26 00:25:17 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) =  0.35000000E+00  AU
 Do E =  0.30000000E+02 eV (  0.11024793E+01 AU)
 Compute fege potential Fri Jan 26 00:25:43 2001
 delt cpu =    24.5  tot cpu =    24.5  tot wall =    26.0
Fri Jan 26 00:25:43 CST 2001
22.427u 2.330s 0:26.49 93.4% 0+0k 91+5io 2pf+0w
Fri Jan 26 00:25:43 CST 2001
22.430u 2.341s 0:26.51 93.4% 0+0k 91+5io 2pf+0w

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

 Begining timer Fri Jan 26 00:25:44 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) =A1PP
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) =   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) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    39
Number of points per region =    41
Number of partial waves (np) =    48
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   25
 Maximum m used in usual function (mmaxa) =   25
 Maxamum l used in expanding static potential (lpotct) =   50
 Maximum l used in exapnding the exchange potential (lmaxab) =   50
 Maximum m used potentials (mmaxab) =   50
 Higest l included in the expansion of the wave function (lnp) =   25
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   18
 Higest l used in the asymptotic potential (lpzb) =   36

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       64       64    0.010341    0.661793
     2       56      120    0.010341    1.240863
     3        8      128    0.010124    1.321853
     4        8      136    0.007992    1.385788
     5        8      144    0.006319    1.436340
     6        8      152    0.004996    1.476311
     7        8      160    0.003951    1.507915
     8        8      168    0.003124    1.532904
     9        8      176    0.002470    1.552663
    10        8      184    0.001953    1.568286
    11        8      192    0.001544    1.580638
    12        8      200    0.001221    1.590405
    13        8      208    0.000965    1.598128
    14        8      216    0.000763    1.604234
    15        8      224    0.000604    1.609062
    16        8      232    0.000477    1.612880
    17        8      240    0.000377    1.615898
    18        8      248    0.000298    1.618285
    19        8      256    0.000236    1.620172
    20        8      264    0.000192    1.621705
    21       24      288    0.000191    1.626287
    22        8      296    0.000127    1.627300
    23       32      328    0.000191    1.633410
    24        8      336    0.000204    1.635040
    25        8      344    0.000258    1.637103
    26        8      352    0.000327    1.639718
    27        8      360    0.000414    1.643029
    28        8      368    0.000524    1.647224
    29        8      376    0.000664    1.652537
    30        8      384    0.000841    1.659266
    31        8      392    0.001066    1.667791
    32        8      400    0.001350    1.678588
    33        8      408    0.001710    1.692265
    34        8      416    0.002165    1.709589
    35        8      424    0.002743    1.731533
    36        8      432    0.003474    1.759328
    37        8      440    0.004401    1.794535
    38        8      448    0.005575    1.839131
    39        8      456    0.007061    1.895620
    40        8      464    0.008944    1.967172
    41       40      504    0.010341    2.380792
    42        8      512    0.009301    2.455204
    43        8      520    0.007355    2.514042
    44        8      528    0.005815    2.560564
    45        8      536    0.004598    2.597348
    46        8      544    0.003636    2.626432
    47        8      552    0.002875    2.649429
    48       32      584    0.002436    2.727367
    49        8      592    0.001116    2.736299
    50       32      624    0.002436    2.814236
    51        8      632    0.002598    2.835020
    52        8      640    0.002922    2.858396
    53        8      648    0.002310    2.876879
    54        8      656    0.001827    2.891494
    55        8      664    0.001444    2.903049
    56        8      672    0.001142    2.912186
    57        8      680    0.000903    2.919410
    58        8      688    0.000714    2.925122
    59        8      696    0.000565    2.929638
    60        8      704    0.000446    2.933209
    61        8      712    0.000353    2.936033
    62        8      720    0.000279    2.938266
    63        8      728    0.000221    2.940031
    64        8      736    0.000174    2.941427
    65        8      744    0.000138    2.942530
    66       32      776    0.000126    2.946561
    67        8      784    0.000017    2.946699
    68       32      816    0.000126    2.950730
    69        8      824    0.000134    2.951805
    70        8      832    0.000170    2.953167
    71        8      840    0.000216    2.954891
    72        8      848    0.000273    2.957076
    73        8      856    0.000346    2.959843
    74        8      864    0.000438    2.963348
    75        8      872    0.000555    2.967788
    76        8      880    0.000703    2.973412
    77        8      888    0.000890    2.980536
    78        8      896    0.001128    2.989559
    79        8      904    0.001429    3.000988
    80        8      912    0.001810    3.015465
    81        8      920    0.002292    3.033803
    82        8      928    0.002903    3.057030
    83        8      936    0.003678    3.086452
    84        8      944    0.004658    3.123720
    85        8      952    0.005901    3.170925
    86        8      960    0.007474    3.230719
    87        8      968    0.009467    3.306458
    88        8      976    0.011992    3.402393
    89       64     1040    0.012467    4.200265
    90       64     1104    0.012467    4.998138
    91       64     1168    0.012467    5.796010
    92       64     1232    0.012467    6.593882
    93       64     1296    0.012467    7.391755
    94       64     1360    0.012467    8.189627
    95       64     1424    0.012467    8.987499
    96       64     1488    0.012467    9.785372
    97       56     1544    0.012467   10.483510
    98        8     1552    0.002061   10.500000

 Energy independent setup Fri Jan 26 00:27:05 2001
 delt cpu =    51.1  tot cpu =    51.1  tot wall =    81.0

 Compute solution for E =   30.0000000000 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 = -0.59239269E+01
 i =  2  lval =   2  stpote =  0.14583924E-04
 i =  3  lval =   3  stpote = -0.37077603E+01
 i =  4  lval =   3  stpote = -0.82862875E-04
Asymptotic region to R =       128.9720  in     42 regions
Iter =   1 c.s. =      1.49596029 (a.u)  rmsk=     0.27845179
Iter =   2 c.s. =      1.71419072 (a.u)  rmsk=     0.17415851
Iter =   3 c.s. =      1.71458242 (a.u)  rmsk=     0.00031536
Iter =   4 c.s. =      1.71458183 (a.u)  rmsk=     0.00000056
Iter =   5 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.30949145E+01-0.41734134E+00-0.13529223E+00 0.33400315E-01 0.10331812E-01
 -0.16274318E-02 0.36746724E-02
     ROW  2
 -0.41734118E+00 0.20500587E+00 0.30281231E-01-0.12241343E-01-0.43192462E-02
  0.29877222E-03-0.93918742E-03
     ROW  3
 -0.13529223E+00 0.30281236E-01 0.10484150E+00-0.21302482E-02-0.29951188E-02
  0.74304698E-04-0.11781780E-02
     ROW  4
  0.33400311E-01-0.12241344E-01-0.21302481E-02 0.56989336E-01-0.53125890E-03
 -0.22502092E-02 0.52508052E-03
     ROW  5
  0.10331814E-01-0.43192467E-02-0.29951188E-02-0.53125889E-03 0.35648740E-01
  0.11347524E-02-0.14295306E-02
     ROW  6
 -0.16274319E-02 0.29877228E-03 0.74304697E-04-0.22502092E-02 0.11347524E-02
  0.22958080E-01-0.13925580E-03
     ROW  7
  0.36746729E-02-0.93918761E-03-0.11781780E-02 0.52508053E-03-0.14295306E-02
 -0.13925580E-03 0.17273790E-01
 eigenphases
  0.1713112E-01  0.2271213E-01  0.3561297E-01  0.5611997E-01  0.9595249E-01
  0.1479749E+00  0.1264372E+01
 eigenphase sum 0.163988E+01  scattering length=   9.73329
 eps+pi 0.478147E+01  eps+2*pi 0.792306E+01

Iter =   6 c.s. =      1.71458183 (a.u)  rmsk=     0.00000000
 End of this energy Fri Jan 26 01:24:04 2001
 delt cpu =  2701.3  tot cpu =  2752.4  tot wall =  3500.0
Fri Jan 26 01:24:04 CST 2001
2636.166u 141.352s 58:47.88 78.7% 0+0k 100493+480io 67pf+0w
Fri Jan 26 01:24:05 CST 2001
8456.419u 425.525s 3:05:15.93 79.9% 0+0k 298799+2156io 376pf+0w
Do calculation for D3hxz orientation

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


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

 PtGrp  'D3hxz'  # point group to use
 DoSym  'no'   # compute the blms
 RotateForm
 2      # rotate so that abelian subgroup is the usual C2v
 1 90.
 3 90.
  0.0 0.0 0.0 # do not translate
 End

**********************************************************************
Convert - Convert file /scratch2/people/lucchese/polyangd/tests/test21.g94
          using the g94 conversion program
**********************************************************************


----------------------------------------------------------------------
g94cnv - G94 conversion program
----------------------------------------------------------------------

 Begining timer Fri Jan 26 01:24:06 2001
 Unit which contains output from g90 (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
Selecting orbitals
from     1  to    33  number already selected     0
Number of orbitals selected is    33
 Convert G94 output Fri Jan 26 01:24:06 2001
 delt cpu =     0.0  tot cpu =     0.0  tot wall =     0.0
Fri Jan 26 01:24:06 CST 2001
0.123u 0.118s 0:00.87 26.4% 0+0k 49+4io 6pf+0w

**********************************************************************
GetBlms - Compute blms for point group D3hxz
**********************************************************************


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

 Begining timer Fri Jan 26 01:24:07 2001
 lmax =   50
 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
 A1        1         1        676       1  1  1
 A2        1         2        625       1 -1 -1
 B1        1         3        650      -1  1 -1
 B2        1         4        650      -1 -1  1
 Generate blms Fri Jan 26 01:24:07 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0

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

 Begining timer Fri Jan 26 01:24:07 2001
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 =    12
 symmetry operations
   1   0.000000E+00   0.000000E+00   0.100000E+01   0.000000E+00   0.000000E+00
   2   0.100000E+01   0.000000E+00   0.000000E+00   0.120000E+03   0.200000E+01
   3   0.100000E+01   0.000000E+00   0.000000E+00  -0.120000E+03   0.200000E+01
   4   0.000000E+00   0.000000E+00   0.100000E+01   0.180000E+03   0.200000E+01
   5   0.000000E+00   0.866025E+00   0.500000E+00   0.180000E+03   0.200000E+01
   6   0.000000E+00   0.866025E+00  -0.500000E+00   0.180000E+03   0.200000E+01
   7   0.000000E+00  -0.100000E+01   0.000000E+00   0.000000E+00   0.100000E+01
   8   0.000000E+00  -0.500000E+00   0.866025E+00   0.000000E+00   0.100000E+01
   9   0.000000E+00   0.500000E+00   0.866025E+00   0.000000E+00   0.100000E+01
  10   0.100000E+01   0.000000E+00   0.000000E+00   0.000000E+00   0.100000E+01
  11   0.100000E+01   0.000000E+00   0.000000E+00   0.120000E+03   0.300000E+01
  12   0.100000E+01   0.000000E+00   0.000000E+00  -0.120000E+03   0.300000E+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
     ROW  2
  0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01 0.10000000E+01
  0.10000000E+01
     ROW  3
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00 0.20000000E+01
 -0.10000000E+01
     ROW  4
  0.10000000E+01 0.10000000E+01 0.10000000E+01-0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  5
  0.10000000E+01 0.10000000E+01-0.10000000E+01 0.10000000E+01-0.10000000E+01
 -0.10000000E+01
     ROW  6
  0.20000000E+01-0.10000000E+01 0.00000000E+00 0.00000000E+00-0.20000000E+01
  0.10000000E+01
 The dimension of each irreducable representation is
    A1P   (  1)    A2P   (  1)    EP    (  2)    A1PP  (  1)    A2PP  (  1)
    EPP   (  2)
 Number of symmetry operations in the abelian subgroup (excluding E) =    3
 The operations are -
     4     7    10
 Generate blms Fri Jan 26 01:24:08 2001
 delt cpu =     0.4  tot cpu =     0.4  tot wall =     1.0
Fri Jan 26 01:24:08 CST 2001
0.684u 0.241s 0:01.47 62.5% 0+0k 52+21io 14pf+0w

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

Change molecular orientation using RotateForm
 Begining timer Fri Jan 26 01:24:08 2001

----------------------------------------------------------------------
Rotate - Rotate and Translate the Molecule
----------------------------------------------------------------------

Unit for input of geometry (iugeom) =   81
Unit for input of basis function and orbital information (iuorb) =   83
Unit for output of geometry information (iugeomo) =    51
Unit for output of basis function and orbital information (iuorbo) =   82
Print flag (iPrnFg) =     0
Number of rotation (NumRot) =    2
Rotation axis =  1 or x  angle =  90.00000 Degs
Rotation axis =  3 or z  angle =  90.00000 Degs
Translate molecule using    0.00000   0.00000   0.00000
# rhf/6-31G scf=direct pop=full test Gfinput
 Rotations done Fri Jan 26 01:24:08 2001
 delt cpu =     0.1  tot cpu =     0.1  tot wall =     0.0
Fri Jan 26 01:24:08 CST 2001
0.150u 0.140s 0:00.48 60.4% 0+0k 13+6io 4pf+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) =    10.50000
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) =  60.00000 eV

    1  Center at =     0.00000  Alpha Max = 0.10000E+01
    2  Center at =     1.62730  Alpha Max = 0.30475E+04
    3  Center at =     2.73630  Alpha Max = 0.18731E+02
    4  Center at =     2.94670  Alpha Max = 0.70017E+04

Generated Grid

  irg  nin  ntot      step          R end
    1   64    64    0.10341E-01     0.66179
    2   56   120    0.10341E-01     1.24086
    3    8   128    0.10124E-01     1.32185
    4    8   136    0.79919E-02     1.38579
    5    8   144    0.63190E-02     1.43634
    6    8   152    0.49964E-02     1.47631
    7    8   160    0.39505E-02     1.50792
    8    8   168    0.31236E-02     1.53290
    9    8   176    0.24698E-02     1.55266
   10    8   184    0.19528E-02     1.56829
   11    8   192    0.15441E-02     1.58064
   12    8   200    0.12209E-02     1.59041
   13    8   208    0.96533E-03     1.59813
   14    8   216    0.76327E-03     1.60423
   15    8   224    0.60351E-03     1.60906
   16    8   232    0.47718E-03     1.61288
   17    8   240    0.37730E-03     1.61590
   18    8   248    0.29833E-03     1.61828
   19    8   256    0.23588E-03     1.62017
   20    8   264    0.19163E-03     1.62170
   21   24   288    0.19094E-03     1.62629
   22    8   296    0.12657E-03     1.62730
   23   32   328    0.19094E-03     1.63341
   24    8   336    0.20367E-03     1.63504
   25    8   344    0.25799E-03     1.63710
   26    8   352    0.32678E-03     1.63972
   27    8   360    0.41392E-03     1.64303
   28    8   368    0.52430E-03     1.64722
   29    8   376    0.66412E-03     1.65254
   30    8   384    0.84122E-03     1.65927
   31    8   392    0.10655E-02     1.66779
   32    8   400    0.13497E-02     1.67859
   33    8   408    0.17096E-02     1.69226
   34    8   416    0.21655E-02     1.70959
   35    8   424    0.27430E-02     1.73153
   36    8   432    0.34744E-02     1.75933
   37    8   440    0.44009E-02     1.79454
   38    8   448    0.55745E-02     1.83913
   39    8   456    0.70610E-02     1.89562
   40    8   464    0.89440E-02     1.96717
   41   40   504    0.10341E-01     2.38079
   42    8   512    0.93015E-02     2.45520
   43    8   520    0.73547E-02     2.51404
   44    8   528    0.58152E-02     2.56056
   45    8   536    0.45980E-02     2.59735
   46    8   544    0.36356E-02     2.62643
   47    8   552    0.28746E-02     2.64943
   48   32   584    0.24355E-02     2.72737
   49    8   592    0.11165E-02     2.73630
   50   32   624    0.24355E-02     2.81424
   51    8   632    0.25979E-02     2.83502
   52    8   640    0.29221E-02     2.85840
   53    8   648    0.23104E-02     2.87688
   54    8   656    0.18268E-02     2.89149
   55    8   664    0.14444E-02     2.90305
   56    8   672    0.11421E-02     2.91219
   57    8   680    0.90302E-03     2.91941
   58    8   688    0.71401E-03     2.92512
   59    8   696    0.56455E-03     2.92964
   60    8   704    0.44638E-03     2.93321
   61    8   712    0.35295E-03     2.93603
   62    8   720    0.27907E-03     2.93827
   63    8   728    0.22066E-03     2.94003
   64    8   736    0.17447E-03     2.94143
   65    8   744    0.13795E-03     2.94253
   66   32   776    0.12597E-03     2.94656
   67    8   784    0.17213E-04     2.94670
   68   32   816    0.12597E-03     2.95073
   69    8   824    0.13437E-03     2.95181
   70    8   832    0.17020E-03     2.95317
   71    8   840    0.21559E-03     2.95489
   72    8   848    0.27308E-03     2.95708
   73    8   856    0.34590E-03     2.95984
   74    8   864    0.43814E-03     2.96335
   75    8   872    0.55498E-03     2.96779
   76    8   880    0.70298E-03     2.97341
   77    8   888    0.89044E-03     2.98054
   78    8   896    0.11279E-02     2.98956
   79    8   904    0.14287E-02     3.00099
   80    8   912    0.18096E-02     3.01547
   81    8   920    0.22922E-02     3.03380
   82    8   928    0.29035E-02     3.05703
   83    8   936    0.36777E-02     3.08645
   84    8   944    0.46584E-02     3.12372
   85    8   952    0.59007E-02     3.17093
   86    8   960    0.74742E-02     3.23072
   87    8   968    0.94673E-02     3.30646
   88    8   976    0.11992E-01     3.40239
   89   64  1040    0.12467E-01     4.20027
   90   64  1104    0.12467E-01     4.99814
   91   64  1168    0.12467E-01     5.79601
   92   64  1232    0.12467E-01     6.59388
   93   64  1296    0.12467E-01     7.39175
   94   64  1360    0.12467E-01     8.18963
   95   64  1424    0.12467E-01     8.98750
   96   64  1488    0.12467E-01     9.78537
   97   56  1544    0.12467E-01    10.48351
   98    8  1552    0.20613E-02    10.50000

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

 Begining timer Fri Jan 26 01:24:09 2001
Maximum scattering l (lmaxs) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Minimum l to include in the asymptotic region (lmasym) =   15
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 =     18
Number of regions of the same l expansion (NAngReg) =   20
 Point group from iuins is D3h
 From iuins nthd =    1  nphid =    4  nabop =    3

 Number of radial functions in full symmetry
   1 Symmetry type A1P   1  Number of radial functions =     65
   2 Symmetry type A2P   1  Number of radial functions =     52
   3 Symmetry type EP    1  Number of radial functions =    117
   4 Symmetry type EP    2  Number of radial functions =    117
   5 Symmetry type A1PP  1  Number of radial functions =     48
   6 Symmetry type A2PP  1  Number of radial functions =     61
   7 Symmetry type EPP   1  Number of radial functions =    108
   8 Symmetry type EPP   2  Number of radial functions =    108

 Number of radial functions in abelian subgroup
   1 Symmetry type A1    1  Number of radial functions =    676
   2 Symmetry type A2    1  Number of radial functions =    625
   3 Symmetry type B1    1  Number of radial functions =    650
   4 Symmetry type B2    1  Number of radial functions =    650

 For analytic integrations ntheta =     56  nphi =     26
 For numerical integrations ntheti =    104 nphii =     51

 Maximum parameters needed
 Parameter         Value  Value Needed
     maxlm           120           117
    maxlma           680           676
    maxlmh           400           182
    maxthe            58            56
    maxphi           110            26
    maxthi           112           104
    maxpii           220            51
    maxfun          2601           676
    maxfub         10201          2601
 Define angular grid Fri Jan 26 01:24:58 2001
 delt cpu =    44.0  tot cpu =    44.0  tot wall =    49.0
42.392u 2.018s 0:49.87 89.0% 0+0k 321+17io 11pf+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 Fri Jan 26 01:24:58 2001

 R of maximum density
     1  EP    1 at max irg =   99  r =   2.94771
     2  EP    2 at max irg =   99  r =   2.94771
     3  A1P   1 at max irg =   99  r =   2.94771
     4  A1P   1 at max irg =   41  r =   1.63341
     5  EP    1 at max irg =   41  r =   1.63341
     6  EP    2 at max irg =   41  r =   1.63341
     7  EP    1 at max irg =   41  r =   1.63341
     8  EP    2 at max irg =   41  r =   1.63341
     9  A1P   1 at max irg =   41  r =   1.63341
    10  A1P   1 at max irg =   66  r =   2.56056
    11  EP    1 at max irg =   66  r =   2.56056
    12  EP    2 at max irg =   66  r =   2.56056
    13  A1P   1 at max irg =   13  r =   1.07541
    14  EP    1 at max irg =   80  r =   2.85840
    15  EP    2 at max irg =   80  r =   2.85840
    16  A2P   1 at max irg =   83  r =   2.90305
    17  A2PP  1 at max irg =   84  r =   2.91219
    18  EPP   1 at max irg =  107  r =   2.95984
    19  EPP   2 at max irg =  107  r =   2.95984
    20  A1P   1 at max irg =  122  r =   3.40239
    21  EP    1 at max irg =  122  r =   3.40239
    22  EP    2 at max irg =  122  r =   3.40239
    23  EP    1 at max irg =   16  r =   1.32185
    24  EP    2 at max irg =   16  r =   1.32185
    25  A1P   1 at max irg =   68  r =   2.62643
    26  EP    1 at max irg =   78  r =   2.81424
    27  EP    2 at max irg =   78  r =   2.81424
    28  A2PP  1 at max irg =  114  r =   3.01547
    29  EP    1 at max irg =   50  r =   1.67859
    30  EP    2 at max irg =   50  r =   1.67859
    31  A2P   1 at max irg =  116  r =   3.05703
    32  EPP   1 at max irg =   57  r =   1.89562
    33  EPP   2 at max irg =   57  r =   1.89562

Rotation coefficients for orbital     1  grp =    1 EP    1
     1  0.0000000000    2  1.0000000000

Rotation coefficients for orbital     2  grp =    1 EP    2
     1  1.0000000000    2  0.0000000000

Rotation coefficients for orbital     3  grp =    2 A1P   1
     3  1.0000000000

Rotation coefficients for orbital     4  grp =    3 A1P   1
     4  1.0000000000

Rotation coefficients for orbital     5  grp =    4 EP    1
     5  0.0000000000    6  1.0000000000

Rotation coefficients for orbital     6  grp =    4 EP    2
     5  1.0000000000    6  0.0000000000

Rotation coefficients for orbital     7  grp =    5 EP    1
     7  0.0000000000    8  1.0000000000

Rotation coefficients for orbital     8  grp =    5 EP    2
     7 -1.0000000000    8  0.0000000000

Rotation coefficients for orbital     9  grp =    6 A1P   1
     9  1.0000000000

Rotation coefficients for orbital    10  grp =    7 A1P   1
    10  1.0000000000

Rotation coefficients for orbital    11  grp =    8 EP    1
    11  0.0000000000   12 -1.0000000000

Rotation coefficients for orbital    12  grp =    8 EP    2
    11  1.0000000000   12  0.0000000000

Rotation coefficients for orbital    13  grp =    9 A1P   1
    13  1.0000000000

Rotation coefficients for orbital    14  grp =   10 EP    1
    14  0.0000000000   15 -1.0000000000

Rotation coefficients for orbital    15  grp =   10 EP    2
    14  1.0000000000   15  0.0000000000

Rotation coefficients for orbital    16  grp =   11 A2P   1
    16  1.0000000000

Rotation coefficients for orbital    17  grp =   12 A2PP  1
    17  1.0000000000

Rotation coefficients for orbital    18  grp =   13 EPP   1
    18  0.0000000000   19  1.0000000000

Rotation coefficients for orbital    19  grp =   13 EPP   2
    18  1.0000000000   19  0.0000000000

Rotation coefficients for orbital    20  grp =   14 A1P   1
    20  1.0000000000

Rotation coefficients for orbital    21  grp =   15 EP    1
    21  0.0000000000   22  1.0000000000

Rotation coefficients for orbital    22  grp =   15 EP    2
    21  1.0000000000   22  0.0000000000

Rotation coefficients for orbital    23  grp =   16 EP    1
    23  0.0000000000   24  1.0000000000

Rotation coefficients for orbital    24  grp =   16 EP    2
    23 -1.0000000000   24  0.0000000000

Rotation coefficients for orbital    25  grp =   17 A1P   1
    25  1.0000000000

Rotation coefficients for orbital    26  grp =   18 EP    1
    26  0.0000000000   27  1.0000000000

Rotation coefficients for orbital    27  grp =   18 EP    2
    26  1.0000000000   27  0.0000000000

Rotation coefficients for orbital    28  grp =   19 A2PP  1
    28  1.0000000000

Rotation coefficients for orbital    29  grp =   20 EP    1
    29  0.0000000000   30 -1.0000000000

Rotation coefficients for orbital    30  grp =   20 EP    2
    29  1.0000000000   30  0.0000000000

Rotation coefficients for orbital    31  grp =   21 A2P   1
    31  1.0000000000

Rotation coefficients for orbital    32  grp =   22 EPP   1
    32  0.0000000000   33 -1.0000000000

Rotation coefficients for orbital    33  grp =   22 EPP   2
    32  1.0000000000   33  0.0000000000
Number of orbital groups and degeneracis are        22
  2  1  1  2  2  1  1  2  1  2  1  1  2  1  2  2  1  2  1  2
  1  2
Number of orbital groups and number of electrons when fully occupied
        22
  4  2  2  4  4  2  2  4  2  4  2  2  4  2  4  4  2  4  2  4
  2  4
 Compute final expansions Fri Jan 26 01:26:47 2001
 delt cpu =   106.1  tot cpu =   106.1  tot wall =   109.0
Fri Jan 26 01:26:47 CST 2001
147.534u 2.990s 2:39.18 94.5% 0+0k 332+21io 15pf+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 Fri Jan 26 01:26:47 2001
 Number of r points in each I/O block (nrpibk) =   33
 Number of blocks in each function (nblks) =   48
 Number of r points in each in memory block (nrpibko) =   33
 Direct access record sizxe (real words) (nsize) = 3861
 Total scratch file size in bytes =       32617728

 Normalization integral
 Sum(    1) =   0.0183441933
 Sum(    2) =   0.0224041375
 Sum(    3) =   0.0150677760
 Sum(    4) =   0.0120453368
 Sum(    5) =   0.0303604978
 Sum(    6) =   0.0280216901
 Sum(    7) =   0.0133902871
 Sum(    8) =   0.0013557935
 Sum(    9) =   0.0270003565
 Sum(   10) =   0.0137960835
 Sum(   11) =   0.0292046246
 Sum(   12) =   0.0113997401
 Sum(   13) =   0.0271678829
 Sum(   14) =   0.0003095824
 Sum(   15) =   0.0220272202
 Sum(   16) =   0.0017141763
 Sum(   17) =   0.0230963643
 Sum(   18) =   0.0094458304
 Sum(   19) =   0.0126180200
 Sum(   20) =   0.0000975560
 Sum(   21) =   0.0251409269
 Sum(   22) =   0.0177534756
 Sum(   23) =   0.0232701315
 Sum(   24) =   0.0004260829
 Sum(   25) =   0.0176859877
 Sum(   26) =   0.0076800227
 Sum(   27) =   0.0016033279
 Sum(   28) =   0.0000367635
 Sum(   29) =   0.0186396323
 Sum(   30) =   0.0141502014
 Sum(   31) =   0.0104369759
 Sum(   32) =   0.0201446981
 Sum(   33) =   0.0001425466
 Sum(   34) =   0.0135883467
 Sum(   35) =   0.0061339228
 Sum(   36) =   0.0185170002
 Sum(   37) =   0.0004065712
 Sum(   38) =   0.0000154676
 Sum(   39) =   0.0135911125
 Sum(   40) =   0.0111254023
 Sum(   41) =   0.0013237249
 Sum(   42) =   0.0000560538
 Sum(   43) =   0.0142320485
 Sum(   44) =   0.0104059639
 Sum(   45) =   0.0048165208
 Sum(   46) =   0.0080580233
 Sum(   47) =   0.0152572869
 Sum(   48) =   0.0001379688
 Sum(   49) =   0.0000070067
 Sum(   50) =   0.0100256926
 Sum(   51) =   0.0086282181
 Sum(   52) =   0.0139082765
 Sum(   53) =   0.0003360810
 Sum(   54) =   0.0000243696
 Sum(   55) =   0.0099886606
 Sum(   56) =   0.0079178402
 Sum(   57) =   0.0037273643
 Sum(   58) =   0.0010150128
 Sum(   59) =   0.0000549562
 Sum(   60) =   0.0000033502
 Sum(   61) =   0.0103994603
 Sum(   62) =   0.0074339869
 Sum(   63) =   0.0066156810
 Sum(   64) =   0.0059244411
 Sum(   65) =   0.0110741697
 Sum(   66) =   0.0001144605
 Sum(   67) =   0.0000113582
 Sum(   68) =   0.0071546009
 Sum(   69) =   0.0059895975
 Sum(   70) =   0.0028534112
 Sum(   71) =   0.0100523793
 Sum(   72) =   0.0002576059
 Sum(   73) =   0.0000242375
 Sum(   74) =   0.0000016722
 Sum(   75) =   0.0071121994
 Sum(   76) =   0.0055250696
 Sum(   77) =   0.0050329631
 Sum(   78) =   0.0007441932
 Sum(   79) =   0.0000459396
 Sum(   80) =   0.0000055816
 Sum(   81) =   0.0073800788
 Sum(   82) =   0.0051965749
 Sum(   83) =   0.0045153940
 Sum(   84) =   0.0021698843
 Sum(   85) =   0.0042335386
 Sum(   86) =   0.0078415708
 Sum(   87) =   0.0000881348
 Sum(   88) =   0.0000114899
 Sum(   89) =   0.0000008658
 Sum(   90) =   0.0050060817
 Sum(   91) =   0.0041162326
 Sum(   92) =   0.0038134683
 Sum(   93) =   0.0071125098
 Sum(   94) =   0.0001895911
 Sum(   95) =   0.0000204995
 Sum(   96) =   0.0000028642
 Sum(   97) =   0.0049771313
 Sum(   98) =   0.0038131412
 Sum(   99) =   0.0034019065
 Sum(  100) =   0.0016455092
 Sum(  101) =   0.0005333866
 Sum(  102) =   0.0000356962
 Sum(  103) =   0.0051672185
 Sum(  104) =   0.0000057576
 Sum(  105) =   0.0000004631
 Sum(  106) =   0.0035991608
 Sum(  107) =   0.0030775939
 Sum(  108) =   0.0028874385
 Sum(  109) =   0.0029865642
 Sum(  110) =   0.0054947864
 Sum(  111) =   0.0000653881
 Sum(  112) =   0.0000098652
 Sum(  113) =   0.0000015251
 Sum(  114) =   0.0034767758
 Sum(  115) =   0.0028227399
 Sum(  116) =   0.0025676585
 Sum(  117) =   0.0012482477
 Total      =   0.8351699079
 Orbital     1 of  EP    1 symmetry
     Normalization coefficient =   1.09423999

 Normalization integral
 Sum(    1) =   0.0123780709
 Sum(    2) =   0.0148840263
 Sum(    3) =   0.0503127313
 Sum(    4) =   0.0138836120
 Sum(    5) =   0.0311422214
 Sum(    6) =   0.0565477182
 Sum(    7) =   0.0122396053
 Sum(    8) =   0.0246222242
 Sum(    9) =   0.0289052944
 Sum(   10) =   0.0103171541
 Sum(   11) =   0.0520612161
 Sum(   12) =   0.0197873668
 Sum(   13) =   0.0206400446
 Sum(   14) =   0.0084868180
 Sum(   15) =   0.0243631855
 Sum(   16) =   0.0158392963
 Sum(   17) =   0.0433803993
 Sum(   18) =   0.0155984959
 Sum(   19) =   0.0068476852
 Sum(   20) =   0.0163606899
 Sum(   21) =   0.0125359519
 Sum(   22) =   0.0191648600
 Sum(   23) =   0.0119147921
 Sum(   24) =   0.0054255703
 Sum(   25) =   0.0337942838
 Sum(   26) =   0.0117816115
 Sum(   27) =   0.0097861179
 Sum(   28) =   0.0122925270
 Sum(   29) =   0.0090779964
 Sum(   30) =   0.0042291297
 Sum(   31) =   0.0143023443
 Sum(   32) =   0.0086607517
 Sum(   33) =   0.0075426252
 Sum(   34) =   0.0249893717
 Sum(   35) =   0.0085414405
 Sum(   36) =   0.0068787179
 Sum(   37) =   0.0032538059
 Sum(   38) =   0.0088801457
 Sum(   39) =   0.0064108121
 Sum(   40) =   0.0057569970
 Sum(   41) =   0.0102797380
 Sum(   42) =   0.0061175754
 Sum(   43) =   0.0051893375
 Sum(   44) =   0.0024811859
 Sum(   45) =   0.0178894881
 Sum(   46) =   0.0060310923
 Sum(   47) =   0.0047619414
 Sum(   48) =   0.0043678477
 Sum(   49) =   0.0062613344
 Sum(   50) =   0.0044510638
 Sum(   51) =   0.0039074081
 Sum(   52) =   0.0018829987
 Sum(   53) =   0.0072438295
 Sum(   54) =   0.0042578552
 Sum(   55) =   0.0035495188
 Sum(   56) =   0.0033060623
 Sum(   57) =   0.0125974404
 Sum(   58) =   0.0042040114
 Sum(   59) =   0.0032739375
 Sum(   60) =   0.0029441721
 Sum(   61) =   0.0014272555
 Sum(   62) =   0.0043733144
 Sum(   63) =   0.0030742995
 Sum(   64) =   0.0026574915
 Sum(   65) =   0.0025038223
 Total      =   0.8328517303
 Orbital     2 of  A1P   1 symmetry
     Normalization coefficient =   1.09576179

 Normalization integral
 Sum(    1) =   0.1196991531
 Sum(    2) =   0.1099952946
 Sum(    3) =   0.1853231267
 Sum(    4) =   0.0633945458
 Sum(    5) =   0.0690752357
 Sum(    6) =   0.1479590023
 Sum(    7) =   0.0320255844
 Sum(    8) =   0.0305827540
 Sum(    9) =   0.0423756831
 Sum(   10) =   0.0151252268
 Sum(   11) =   0.0363682565
 Sum(   12) =   0.0138229470
 Sum(   13) =   0.0173889990
 Sum(   14) =   0.0071500698
 Sum(   15) =   0.0099839070
 Sum(   16) =   0.0064908823
 Sum(   17) =   0.0220392912
 Sum(   18) =   0.0079247598
 Sum(   19) =   0.0034789375
 Sum(   20) =   0.0041376911
 Sum(   21) =   0.0031703727
 Sum(   22) =   0.0061682279
 Sum(   23) =   0.0038347032
 Sum(   24) =   0.0017461723
 Sum(   25) =   0.0055400788
 Sum(   26) =   0.0019313403
 Sum(   27) =   0.0016041824
 Sum(   28) =   0.0026340254
 Sum(   29) =   0.0019451194
 Sum(   30) =   0.0009061480
 Sum(   31) =   0.0016004160
 Sum(   32) =   0.0009690418
 Sum(   33) =   0.0008438941
 Sum(   34) =   0.0037610112
 Sum(   35) =   0.0012853456
 Sum(   36) =   0.0010350355
 Sum(   37) =   0.0004895813
 Sum(   38) =   0.0007162302
 Sum(   39) =   0.0005169862
 Sum(   40) =   0.0004642219
 Sum(   41) =   0.0011458164
 Sum(   42) =   0.0006817310
 Sum(   43) =   0.0005782018
 Sum(   44) =   0.0002764417
 Sum(   45) =   0.0010939479
 Sum(   46) =   0.0003686860
 Sum(   47) =   0.0002910320
 Sum(   48) =   0.0002669120
 Sum(   49) =   0.0005405876
 Sum(   50) =   0.0003841604
 Sum(   51) =   0.0003371616
 Sum(   52) =   0.0001624668
 Sum(   53) =   0.0003491491
 Sum(   54) =   0.0002051298
 Sum(   55) =   0.0001709443
 Sum(   56) =   0.0001591894
 Sum(   57) =   0.0008706374
 Sum(   58) =   0.0002903685
 Sum(   59) =   0.0002260156
 Sum(   60) =   0.0002031835
 Sum(   61) =   0.0000984866
 Sum(   62) =   0.0001706624
 Sum(   63) =   0.0001198894
 Sum(   64) =   0.0001035833
 Sum(   65) =   0.0000975675
 Total      =   0.9946954337
 Orbital     3 of  A1P   1 symmetry
     Normalization coefficient =   1.00266288

 Normalization integral
 Sum(    1) =   0.1474389480
 Sum(    2) =   0.1186737394
 Sum(    3) =   0.0813911972
 Sum(    4) =   0.0390396020
 Sum(    5) =   0.1006555034
 Sum(    6) =   0.0878843083
 Sum(    7) =   0.0426033358
 Sum(    8) =   0.0025216142
 Sum(    9) =   0.0511056006
 Sum(   10) =   0.0249616508
 Sum(   11) =   0.0521026247
 Sum(   12) =   0.0203878614
 Sum(   13) =   0.0289135265
 Sum(   14) =   0.0003228369
 Sum(   15) =   0.0233217043
 Sum(   16) =   0.0017531521
 Sum(   17) =   0.0232840399
 Sum(   18) =   0.0095282438
 Sum(   19) =   0.0076324112
 Sum(   20) =   0.0000585315
 Sum(   21) =   0.0152945832
 Sum(   22) =   0.0107898145
 Sum(   23) =   0.0137305691
 Sum(   24) =   0.0002565200
 Sum(   25) =   0.0104832359
 Sum(   26) =   0.0045532764
 Sum(   27) =   0.0005837037
 Sum(   28) =   0.0000133134
 Sum(   29) =   0.0068288218
 Sum(   30) =   0.0051826108
 Sum(   31) =   0.0038460962
 Sum(   32) =   0.0073710994
 Sum(   33) =   0.0000531296
 Sum(   34) =   0.0049779054
 Sum(   35) =   0.0022473020
 Sum(   36) =   0.0043017188
 Sum(   37) =   0.0000937610
 Sum(   38) =   0.0000035557
 Sum(   39) =   0.0031525497
 Sum(   40) =   0.0025802987
 Sum(   41) =   0.0003176992
 Sum(   42) =   0.0000135765
 Sum(   43) =   0.0033826082
 Sum(   44) =   0.0024741495
 Sum(   45) =   0.0011452317
 Sum(   46) =   0.0012431112
 Sum(   47) =   0.0023560846
 Sum(   48) =   0.0000212379
 Sum(   49) =   0.0000010771
 Sum(   50) =   0.0015477835
 Sum(   51) =   0.0013319290
 Sum(   52) =   0.0022531520
 Sum(   53) =   0.0000552898
 Sum(   54) =   0.0000040380
 Sum(   55) =   0.0016230556
 Sum(   56) =   0.0012866788
 Sum(   57) =   0.0006057070
 Sum(   58) =   0.0001102396
 Sum(   59) =   0.0000059745
 Sum(   60) =   0.0000003643
 Sum(   61) =   0.0011275944
 Sum(   62) =   0.0008059547
 Sum(   63) =   0.0007171694
 Sum(   64) =   0.0006986287
 Sum(   65) =   0.0012979496
 Sum(   66) =   0.0000136352
 Sum(   67) =   0.0000013611
 Sum(   68) =   0.0008391401
 Sum(   69) =   0.0007024477
 Sum(   70) =   0.0003346273
 Sum(   71) =   0.0008061948
 Sum(   72) =   0.0000208434
 Sum(   73) =   0.0000019683
 Sum(   74) =   0.0000001360
 Sum(   75) =   0.0005712869
 Sum(   76) =   0.0004437152
 Sum(   77) =   0.0004041368
 Sum(   78) =   0.0000669580
 Sum(   79) =   0.0000041755
 Sum(   80) =   0.0000005101
 Sum(   81) =   0.0006568843
 Sum(   82) =   0.0004625394
 Sum(   83) =   0.0004018233
 Sum(   84) =   0.0001930807
 Sum(   85) =   0.0002652165
 Sum(   86) =   0.0004880273
 Sum(   87) =   0.0000055773
 Sum(   88) =   0.0000007313
 Sum(   89) =   0.0000000552
 Sum(   90) =   0.0003116919
 Sum(   91) =   0.0002562006
 Sum(   92) =   0.0002373045
 Sum(   93) =   0.0004976797
 Sum(   94) =   0.0000135748
 Sum(   95) =   0.0000014837
 Sum(   96) =   0.0000002085
 Sum(   97) =   0.0003496777
 Sum(   98) =   0.0002678037
 Sum(   99) =   0.0002388357
 Sum(  100) =   0.0001155097
 Sum(  101) =   0.0000270133
 Sum(  102) =   0.0000018327
 Sum(  103) =   0.0002577343
 Sum(  104) =   0.0000002978
 Sum(  105) =   0.0000000240
 Sum(  106) =   0.0001794765
 Sum(  107) =   0.0001533848
 Sum(  108) =   0.0001438615
 Sum(  109) =   0.0001721554
 Sum(  110) =   0.0003127289
 Sum(  111) =   0.0000038451
 Sum(  112) =   0.0000005872
 Sum(  113) =   0.0000000913
 Sum(  114) =   0.0001980448
 Sum(  115) =   0.0001606780
 Sum(  116) =   0.0001460787
 Sum(  117) =   0.0000710011
 Total      =   0.9951544600
 Orbital     4 of  EP    1 symmetry
     Normalization coefficient =   1.00243161

 Normalization integral
 Sum(    1) =   0.1160446249
 Sum(    2) =   0.1544348779
 Sum(    3) =   0.0630561610
 Sum(    4) =   0.0499994615
 Sum(    5) =   0.1287193285
 Sum(    6) =   0.0677040852
 Sum(    7) =   0.0328756753
 Sum(    8) =   0.0032271174
 Sum(    9) =   0.0652963481
 Sum(   10) =   0.0193551237
 Sum(   11) =   0.0403074871
 Sum(   12) =   0.0157786520
 Sum(   13) =   0.0370881437
 Sum(   14) =   0.0004144609
 Sum(   15) =   0.0299212745
 Sum(   16) =   0.0013636899
 Sum(   17) =   0.0180649534
 Sum(   18) =   0.0073932736
 Sum(   19) =   0.0098199078
 Sum(   20) =   0.0000753193
 Sum(   21) =   0.0196760202
 Sum(   22) =   0.0138810165
 Sum(   23) =   0.0106543496
 Sum(   24) =   0.0001997506
 Sum(   25) =   0.0081409887
 Sum(   26) =   0.0035360830
 Sum(   27) =   0.0007515113
 Sum(   28) =   0.0000171412
 Sum(   29) =   0.0087918946
 Sum(   30) =   0.0066724515
 Sum(   31) =   0.0029883577
 Sum(   32) =   0.0057206268
 Sum(   33) =   0.0000413588
 Sum(   34) =   0.0038640456
 Sum(   35) =   0.0017444748
 Sum(   36) =   0.0055372798
 Sum(   37) =   0.0001206810
 Sum(   38) =   0.0000045765
 Sum(   39) =   0.0040579528
 Sum(   40) =   0.0033213485
 Sum(   41) =   0.0002467187
 Sum(   42) =   0.0000105575
 Sum(   43) =   0.0026232284
 Sum(   44) =   0.0019188304
 Sum(   45) =   0.0008881937
 Sum(   46) =   0.0015993673
 Sum(   47) =   0.0030314669
 Sum(   48) =   0.0000273222
 Sum(   49) =   0.0000013856
 Sum(   50) =   0.0019914432
 Sum(   51) =   0.0017137136
 Sum(   52) =   0.0017453089
 Sum(   53) =   0.0000428992
 Sum(   54) =   0.0000031358
 Sum(   55) =   0.0012576416
 Sum(   56) =   0.0009970180
 Sum(   57) =   0.0004693504
 Sum(   58) =   0.0001417668
 Sum(   59) =   0.0000076825
 Sum(   60) =   0.0000004684
 Sum(   61) =   0.0014502079
 Sum(   62) =   0.0010365394
 Sum(   63) =   0.0009223515
 Sum(   64) =   0.0005411264
 Sum(   65) =   0.0010049595
 Sum(   66) =   0.0000105687
 Sum(   67) =   0.0000010555
 Sum(   68) =   0.0006497568
 Sum(   69) =   0.0005439182
 Sum(   70) =   0.0002591084
 Sum(   71) =   0.0010364680
 Sum(   72) =   0.0000267925
 Sum(   73) =   0.0000025299
 Sum(   74) =   0.0000001748
 Sum(   75) =   0.0007344366
 Sum(   76) =   0.0005704306
 Sum(   77) =   0.0005195489
 Sum(   78) =   0.0000518308
 Sum(   79) =   0.0000032333
 Sum(   80) =   0.0000003951
 Sum(   81) =   0.0005083336
 Sum(   82) =   0.0003579427
 Sum(   83) =   0.0003109572
 Sum(   84) =   0.0001494185
 Sum(   85) =   0.0003407933
 Sum(   86) =   0.0006271343
 Sum(   87) =   0.0000071659
 Sum(   88) =   0.0000009396
 Sum(   89) =   0.0000000710
 Sum(   90) =   0.0004005315
 Sum(   91) =   0.0003292228
 Sum(   92) =   0.0003049406
 Sum(   93) =   0.0003849301
 Sum(   94) =   0.0000105014
 Sum(   95) =   0.0000011480
 Sum(   96) =   0.0000001613
 Sum(   97) =   0.0002704662
 Sum(   98) =   0.0002071389
 Sum(   99) =   0.0001847329
 Sum(  100) =   0.0000893436
 Sum(  101) =   0.0000346933
 Sum(  102) =   0.0000023536
 Sum(  103) =   0.0003310328
 Sum(  104) =   0.0000003825
 Sum(  105) =   0.0000000309
 Sum(  106) =   0.0002305172
 Sum(  107) =   0.0001970047
 Sum(  108) =   0.0001847729
 Sum(  109) =   0.0001330951
 Sum(  110) =   0.0002417700
 Sum(  111) =   0.0000029728
 Sum(  112) =   0.0000004540
 Sum(  113) =   0.0000000706
 Sum(  114) =   0.0001531077
 Sum(  115) =   0.0001242192
 Sum(  116) =   0.0001129324
 Sum(  117) =   0.0000548904
 Total      =   0.9950349798
 Orbital     5 of  EP    1 symmetry
     Normalization coefficient =   1.00249179

 Normalization integral
 Sum(    1) =   0.0738230329
 Sum(    2) =   0.0670116442
 Sum(    3) =   0.3056203630
 Sum(    4) =   0.0383342329
 Sum(    5) =   0.1123708646
 Sum(    6) =   0.0896585902
 Sum(    7) =   0.0194065155
 Sum(    8) =   0.0498957164
 Sum(    9) =   0.0257590589
 Sum(   10) =   0.0091942259
 Sum(   11) =   0.0596360787
 Sum(   12) =   0.0226666421
 Sum(   13) =   0.0105881620
 Sum(   14) =   0.0043536777
 Sum(   15) =   0.0164154787
 Sum(   16) =   0.0106722677
 Sum(   17) =   0.0134216919
 Sum(   18) =   0.0048260938
 Sum(   19) =   0.0021186357
 Sum(   20) =   0.0068097741
 Sum(   21) =   0.0052177697
 Sum(   22) =   0.0037540456
 Sum(   23) =   0.0023338390
 Sum(   24) =   0.0010627381
 Sum(   25) =   0.0091213153
 Sum(   26) =   0.0031798027
 Sum(   27) =   0.0026411621
 Sum(   28) =   0.0016018353
 Sum(   29) =   0.0011828894
 Sum(   30) =   0.0005510576
 Sum(   31) =   0.0026355828
 Sum(   32) =   0.0015958281
 Sum(   33) =   0.0013897333
 Sum(   34) =   0.0022855778
 Sum(   35) =   0.0007811082
 Sum(   36) =   0.0006289940
 Sum(   37) =   0.0002975199
 Sum(   38) =   0.0011796143
 Sum(   39) =   0.0008514636
 Sum(   40) =   0.0007645618
 Sum(   41) =   0.0006959130
 Sum(   42) =   0.0004140500
 Sum(   43) =   0.0003511714
 Sum(   44) =   0.0001678971
 Sum(   45) =   0.0018015388
 Sum(   46) =   0.0006071598
 Sum(   47) =   0.0004792772
 Sum(   48) =   0.0004395557
 Sum(   49) =   0.0003281682
 Sum(   50) =   0.0002332076
 Sum(   51) =   0.0002046765
 Sum(   52) =   0.0000986267
 Sum(   53) =   0.0005748121
 Sum(   54) =   0.0003377092
 Sum(   55) =   0.0002814284
 Sum(   56) =   0.0002620759
 Sum(   57) =   0.0005282966
 Sum(   58) =   0.0001761933
 Sum(   59) =   0.0001371443
 Sum(   60) =   0.0001232898
 Sum(   61) =   0.0000597607
 Sum(   62) =   0.0002808271
 Sum(   63) =   0.0001972790
 Sum(   64) =   0.0001704467
 Sum(   65) =   0.0001605475
 Total      =   0.9947502379
 Orbital     6 of  A1P   1 symmetry
     Normalization coefficient =   1.00263526

 Normalization integral
 Sum(    1) =   0.3396642122
 Sum(    2) =   0.1794551683
 Sum(    3) =   0.2569373435
 Sum(    4) =   0.0462451042
 Sum(    5) =   0.0363449124
 Sum(    6) =   0.0398002606
 Sum(    7) =   0.0086147711
 Sum(    8) =   0.0058027474
 Sum(    9) =   0.0053656630
 Sum(   10) =   0.0019151804
 Sum(   11) =   0.0046517187
 Sum(   12) =   0.0017680371
 Sum(   13) =   0.0026038267
 Sum(   14) =   0.0010706514
 Sum(   15) =   0.0025501311
 Sum(   16) =   0.0016579375
 Sum(   17) =   0.0057797112
 Sum(   18) =   0.0020782681
 Sum(   19) =   0.0009123566
 Sum(   20) =   0.0020062766
 Sum(   21) =   0.0015372765
 Sum(   22) =   0.0025791116
 Sum(   23) =   0.0016034618
 Sum(   24) =   0.0007301633
 Sum(   25) =   0.0042211711
 Sum(   26) =   0.0014716614
 Sum(   27) =   0.0012224194
 Sum(   28) =   0.0015733057
 Sum(   29) =   0.0011619049
 Sum(   30) =   0.0005412954
 Sum(   31) =   0.0017084838
 Sum(   32) =   0.0010346041
 Sum(   33) =   0.0009010490
 Sum(   34) =   0.0029808423
 Sum(   35) =   0.0010188990
 Sum(   36) =   0.0008205721
 Sum(   37) =   0.0003881538
 Sum(   38) =   0.0009976440
 Sum(   39) =   0.0007202524
 Sum(   40) =   0.0006468083
 Sum(   41) =   0.0011441377
 Sum(   42) =   0.0006809149
 Sum(   43) =   0.0005776106
 Sum(   44) =   0.0002761759
 Sum(   45) =   0.0018931196
 Sum(   46) =   0.0006382682
 Sum(   47) =   0.0005039746
 Sum(   48) =   0.0004622752
 Sum(   49) =   0.0006554418
 Sum(   50) =   0.0004659606
 Sum(   51) =   0.0004090576
 Sum(   52) =   0.0001971283
 Sum(   53) =   0.0007271235
 Sum(   54) =   0.0004274251
 Sum(   55) =   0.0003563341
 Sum(   56) =   0.0003319006
 Sum(   57) =   0.0012512257
 Sum(   58) =   0.0004175866
 Sum(   59) =   0.0003252163
 Sum(   60) =   0.0002924663
 Sum(   61) =   0.0001417809
 Sum(   62) =   0.0004195366
 Sum(   63) =   0.0002949422
 Sum(   64) =   0.0002549663
 Sum(   65) =   0.0002402284
 Total      =   0.9864681557
 Orbital     7 of  A1P   1 symmetry
     Normalization coefficient =   1.00683537

 Normalization integral
 Sum(    1) =   0.3673416645
 Sum(    2) =   0.2477059794
 Sum(    3) =   0.0993755659
 Sum(    4) =   0.0268773446
 Sum(    5) =   0.0827268707
 Sum(    6) =   0.0363496067
 Sum(    7) =   0.0201250047
 Sum(    8) =   0.0007199407
 Sum(    9) =   0.0157457100
 Sum(   10) =   0.0043348229
 Sum(   11) =   0.0088845797
 Sum(   12) =   0.0034757411
 Sum(   13) =   0.0036256698
 Sum(   14) =   0.0000470906
 Sum(   15) =   0.0029763205
 Sum(   16) =   0.0001876259
 Sum(   17) =   0.0028460174
 Sum(   18) =   0.0011573797
 Sum(   19) =   0.0013345975
 Sum(   20) =   0.0000114777
 Sum(   21) =   0.0024917969
 Sum(   22) =   0.0017782184
 Sum(   23) =   0.0029728766
 Sum(   24) =   0.0000462668
 Sum(   25) =   0.0021735758
 Sum(   26) =   0.0009421204
 Sum(   27) =   0.0002012259
 Sum(   28) =   0.0000048208
 Sum(   29) =   0.0022326315
 Sum(   30) =   0.0016981181
 Sum(   31) =   0.0013453114
 Sum(   32) =   0.0026890418
 Sum(   33) =   0.0000174284
 Sum(   34) =   0.0018030405
 Sum(   35) =   0.0008134748
 Sum(   36) =   0.0023519855
 Sum(   37) =   0.0000534490
 Sum(   38) =   0.0000020687
 Sum(   39) =   0.0017372584
 Sum(   40) =   0.0014226771
 Sum(   41) =   0.0001685935
 Sum(   42) =   0.0000069575
 Sum(   43) =   0.0018656150
 Sum(   44) =   0.0013623301
 Sum(   45) =   0.0006304599
 Sum(   46) =   0.0010067726
 Sum(   47) =   0.0018976332
 Sum(   48) =   0.0000174063
 Sum(   49) =   0.0000008894
 Sum(   50) =   0.0012478753
 Sum(   51) =   0.0010740475
 Sum(   52) =   0.0017277748
 Sum(   53) =   0.0000405716
 Sum(   54) =   0.0000029029
 Sum(   55) =   0.0012336314
 Sum(   56) =   0.0009775294
 Sum(   57) =   0.0004601495
 Sum(   58) =   0.0001192474
 Sum(   59) =   0.0000064693
 Sum(   60) =   0.0000003949
 Sum(   61) =   0.0012203222
 Sum(   62) =   0.0008724150
 Sum(   63) =   0.0007764066
 Sum(   64) =   0.0006793337
 Sum(   65) =   0.0012782614
 Sum(   66) =   0.0000129692
 Sum(   67) =   0.0000012774
 Sum(   68) =   0.0008249961
 Sum(   69) =   0.0006905860
 Sum(   70) =   0.0003289853
 Sum(   71) =   0.0011083648
 Sum(   72) =   0.0000283287
 Sum(   73) =   0.0000026621
 Sum(   74) =   0.0000001836
 Sum(   75) =   0.0007838094
 Sum(   76) =   0.0006089061
 Sum(   77) =   0.0005546810
 Sum(   78) =   0.0000799976
 Sum(   79) =   0.0000049028
 Sum(   80) =   0.0000005930
 Sum(   81) =   0.0007984897
 Sum(   82) =   0.0005621230
 Sum(   83) =   0.0004884272
 Sum(   84) =   0.0002347144
 Sum(   85) =   0.0004399785
 Sum(   86) =   0.0008162787
 Sum(   87) =   0.0000091317
 Sum(   88) =   0.0000011879
 Sum(   89) =   0.0000000894
 Sum(   90) =   0.0005210251
 Sum(   91) =   0.0004284197
 Sum(   92) =   0.0003969145
 Sum(   93) =   0.0007287196
 Sum(   94) =   0.0000192827
 Sum(   95) =   0.0000020755
 Sum(   96) =   0.0000002892
 Sum(   97) =   0.0005092901
 Sum(   98) =   0.0003901706
 Sum(   99) =   0.0003480954
 Sum(  100) =   0.0001683753
 Sum(  101) =   0.0000526945
 Sum(  102) =   0.0000035157
 Sum(  103) =   0.0005118168
 Sum(  104) =   0.0000005658
 Sum(  105) =   0.0000000455
 Sum(  106) =   0.0003564941
 Sum(  107) =   0.0003048442
 Sum(  108) =   0.0002860149
 Sum(  109) =   0.0002909460
 Sum(  110) =   0.0005363013
 Sum(  111) =   0.0000063460
 Sum(  112) =   0.0000009546
 Sum(  113) =   0.0000001473
 Sum(  114) =   0.0003392755
 Sum(  115) =   0.0002754599
 Sum(  116) =   0.0002505739
 Sum(  117) =   0.0001218157
 Total      =   0.9865325202
 Orbital     8 of  EP    1 symmetry
     Normalization coefficient =   1.00680253

 Normalization integral
 Sum(    1) =   0.8451943965
 Sum(    2) =   0.0156324477
 Sum(    3) =   0.0087961069
 Sum(    4) =   0.0284657006
 Sum(    5) =   0.0016322029
 Sum(    6) =   0.0521112150
 Sum(    7) =   0.0112794497
 Sum(    8) =   0.0003148085
 Sum(    9) =   0.0117093362
 Sum(   10) =   0.0041794449
 Sum(   11) =   0.0002303157
 Sum(   12) =   0.0000875400
 Sum(   13) =   0.0041238292
 Sum(   14) =   0.0016956556
 Sum(   15) =   0.0000723542
 Sum(   16) =   0.0000470405
 Sum(   17) =   0.0048249252
 Sum(   18) =   0.0017349362
 Sum(   19) =   0.0007616327
 Sum(   20) =   0.0000409276
 Sum(   21) =   0.0000313601
 Sum(   22) =   0.0012871675
 Sum(   23) =   0.0008002249
 Sum(   24) =   0.0003643924
 Sum(   25) =   0.0000746630
 Sum(   26) =   0.0000260302
 Sum(   27) =   0.0000216217
 Sum(   28) =   0.0005279699
 Sum(   29) =   0.0003898904
 Sum(   30) =   0.0001816343
 Sum(   31) =   0.0000285294
 Sum(   32) =   0.0000172763
 Sum(   33) =   0.0000150461
 Sum(   34) =   0.0007288205
 Sum(   35) =   0.0002490861
 Sum(   36) =   0.0002005827
 Sum(   37) =   0.0000948781
 Sum(   38) =   0.0000162493
 Sum(   39) =   0.0000117310
 Sum(   40) =   0.0000105348
 Sum(   41) =   0.0002172095
 Sum(   42) =   0.0001292391
 Sum(   43) =   0.0001096154
 Sum(   44) =   0.0000524082
 Sum(   45) =   0.0000303573
 Sum(   46) =   0.0000102347
 Sum(   47) =   0.0000080812
 Sum(   48) =   0.0000074125
 Sum(   49) =   0.0001016388
 Sum(   50) =   0.0000722319
 Sum(   51) =   0.0000633971
 Sum(   52) =   0.0000305493
 Sum(   53) =   0.0000114983
 Sum(   54) =   0.0000067588
 Sum(   55) =   0.0000056345
 Sum(   56) =   0.0000052481
 Sum(   57) =   0.0001642757
 Sum(   58) =   0.0000547932
 Sum(   59) =   0.0000426529
 Sum(   60) =   0.0000383460
 Sum(   61) =   0.0000185873
 Sum(   62) =   0.0000065496
 Sum(   63) =   0.0000046043
 Sum(   64) =   0.0000039801
 Sum(   65) =   0.0000037500
 Total      =   0.9992110083
 Orbital     9 of  A1P   1 symmetry
     Normalization coefficient =   1.00039473

 Normalization integral
 Sum(    1) =   0.2070453779
 Sum(    2) =   0.3767309329
 Sum(    3) =   0.0204125463
 Sum(    4) =   0.1560571739
 Sum(    5) =   0.0130182123
 Sum(    6) =   0.0712581159
 Sum(    7) =   0.0039701151
 Sum(    8) =   0.0142280359
 Sum(    9) =   0.0039355123
 Sum(   10) =   0.0367331772
 Sum(   11) =   0.0046016824
 Sum(   12) =   0.0015853763
 Sum(   13) =   0.0252226977
 Sum(   14) =   0.0028021598
 Sum(   15) =   0.0017034043
 Sum(   16) =   0.0066111318
 Sum(   17) =   0.0015635385
 Sum(   18) =   0.0007083568
 Sum(   19) =   0.0140328382
 Sum(   20) =   0.0007146610
 Sum(   21) =   0.0015107459
 Sum(   22) =   0.0007874552
 Sum(   23) =   0.0073380771
 Sum(   24) =   0.0016859587
 Sum(   25) =   0.0007085727
 Sum(   26) =   0.0003288045
 Sum(   27) =   0.0026957445
 Sum(   28) =   0.0002050805
 Sum(   29) =   0.0004515483
 Sum(   30) =   0.0003788453
 Sum(   31) =   0.0047106943
 Sum(   32) =   0.0006177538
 Sum(   33) =   0.0004976973
 Sum(   34) =   0.0003355436
 Sum(   35) =   0.0001575825
 Sum(   36) =   0.0023745892
 Sum(   37) =   0.0007706540
 Sum(   38) =   0.0000670297
 Sum(   39) =   0.0002126121
 Sum(   40) =   0.0001887567
 Sum(   41) =   0.0010562213
 Sum(   42) =   0.0001717754
 Sum(   43) =   0.0002075668
 Sum(   44) =   0.0001645789
 Sum(   45) =   0.0000781897
 Sum(   46) =   0.0018194391
 Sum(   47) =   0.0002165224
 Sum(   48) =   0.0002696781
 Sum(   49) =   0.0000251756
 Sum(   50) =   0.0001079008
 Sum(   51) =   0.0000979200
 Sum(   52) =   0.0009036540
 Sum(   53) =   0.0003589977
 Sum(   54) =   0.0000675491
 Sum(   55) =   0.0000985800
 Sum(   56) =   0.0000844209
 Sum(   57) =   0.0000404935
 Sum(   58) =   0.0004656875
 Sum(   59) =   0.0001067952
 Sum(   60) =   0.0000104080
 Sum(   61) =   0.0000759507
 Sum(   62) =   0.0000577025
 Sum(   63) =   0.0000531822
 Sum(   64) =   0.0008006777
 Sum(   65) =   0.0000963115
 Sum(   66) =   0.0001402271
 Sum(   67) =   0.0000285035
 Sum(   68) =   0.0000514838
 Sum(   69) =   0.0000456361
 Sum(   70) =   0.0000220443
 Sum(   71) =   0.0003866526
 Sum(   72) =   0.0001684746
 Sum(   73) =   0.0000447971
 Sum(   74) =   0.0000044910
 Sum(   75) =   0.0000391400
 Sum(   76) =   0.0000324170
 Sum(   77) =   0.0000302328
 Sum(   78) =   0.0002112157
 Sum(   79) =   0.0000579800
 Sum(   80) =   0.0000123581
 Sum(   81) =   0.0000371317
 Sum(   82) =   0.0000287043
 Sum(   83) =   0.0000259764
 Sum(   84) =   0.0000126110
 Sum(   85) =   0.0003342208
 Sum(   86) =   0.0000446128
 Sum(   87) =   0.0000670026
 Sum(   88) =   0.0000192797
 Sum(   89) =   0.0000019711
 Sum(   90) =   0.0000220758
 Sum(   91) =   0.0000189891
 Sum(   92) =   0.0000178761
 Sum(   93) =   0.0001504720
 Sum(   94) =   0.0000773790
 Sum(   95) =   0.0000247643
 Sum(   96) =   0.0000054488
 Sum(   97) =   0.0000202395
 Sum(   98) =   0.0000168162
 Sum(   99) =   0.0000154389
 Sum(  100) =   0.0000075236
 Sum(  101) =   0.0000899842
 Sum(  102) =   0.0000281784
 Sum(  103) =   0.0000178955
 Sum(  104) =   0.0000085163
 Sum(  105) =   0.0000008832
 Sum(  106) =   0.0000130288
 Sum(  107) =   0.0000114884
 Sum(  108) =   0.0000108989
 Sum(  109) =   0.0001530705
 Sum(  110) =   0.0000199916
 Sum(  111) =   0.0000316511
 Sum(  112) =   0.0000110037
 Sum(  113) =   0.0000024765
 Sum(  114) =   0.0000118965
 Sum(  115) =   0.0000102158
 Sum(  116) =   0.0000094846
 Sum(  117) =   0.0000046362
 Total      =   0.9990536582
 Orbital    10 of  EP    1 symmetry
     Normalization coefficient =   1.00047351

 Normalization integral
 Sum(    1) =   0.7535007249
 Sum(    2) =   0.0491109252
 Sum(    3) =   0.0900084997
 Sum(    4) =   0.0075271642
 Sum(    5) =   0.0149566899
 Sum(    6) =   0.0415100160
 Sum(    7) =   0.0017530625
 Sum(    8) =   0.0038316739
 Sum(    9) =   0.0066121400
 Sum(   10) =   0.0004776572
 Sum(   11) =   0.0121655150
 Sum(   12) =   0.0010936635
 Sum(   13) =   0.0017167096
 Sum(   14) =   0.0001461595
 Sum(   15) =   0.0022883993
 Sum(   16) =   0.0003556968
 Sum(   17) =   0.0044468585
 Sum(   18) =   0.0005581574
 Sum(   19) =   0.0000515157
 Sum(   20) =   0.0007229601
 Sum(   21) =   0.0001334857
 Sum(   22) =   0.0009729250
 Sum(   23) =   0.0002121171
 Sum(   24) =   0.0000205269
 Sum(   25) =   0.0018042169
 Sum(   26) =   0.0002741220
 Sum(   27) =   0.0000551946
 Sum(   28) =   0.0003371514
 Sum(   29) =   0.0000876341
 Sum(   30) =   0.0000087446
 Sum(   31) =   0.0004240684
 Sum(   32) =   0.0001121819
 Sum(   33) =   0.0000237924
 Sum(   34) =   0.0007660707
 Sum(   35) =   0.0001317970
 Sum(   36) =   0.0000374678
 Sum(   37) =   0.0000038188
 Sum(   38) =   0.0001502283
 Sum(   39) =   0.0000474734
 Sum(   40) =   0.0000104199
 Sum(   41) =   0.0001816367
 Sum(   42) =   0.0000544855
 Sum(   43) =   0.0000163544
 Sum(   44) =   0.0000016927
 Sum(   45) =   0.0003185098
 Sum(   46) =   0.0000598092
 Sum(   47) =   0.0000207057
 Sum(   48) =   0.0000046557
 Sum(   49) =   0.0000660523
 Sum(   50) =   0.0000236971
 Sum(   51) =   0.0000073758
 Sum(   52) =   0.0000007722
 Total      =   0.9992033730
 Orbital    11 of  A2P   1 symmetry
     Normalization coefficient =   1.00039855

 Normalization integral
 Sum(    1) =   0.4446029710
 Sum(    2) =   0.2435265292
 Sum(    3) =   0.0812812301
 Sum(    4) =   0.0617723507
 Sum(    5) =   0.0403909787
 Sum(    6) =   0.0237928497
 Sum(    7) =   0.0194114158
 Sum(    8) =   0.0191129154
 Sum(    9) =   0.0117258311
 Sum(   10) =   0.0075336415
 Sum(   11) =   0.0047190886
 Sum(   12) =   0.0085907868
 Sum(   13) =   0.0052575154
 Sum(   14) =   0.0030774307
 Sum(   15) =   0.0026812529
 Sum(   16) =   0.0037354917
 Sum(   17) =   0.0012336819
 Sum(   18) =   0.0023600870
 Sum(   19) =   0.0013165340
 Sum(   20) =   0.0013696891
 Sum(   21) =   0.0017066263
 Sum(   22) =   0.0007854869
 Sum(   23) =   0.0011395252
 Sum(   24) =   0.0006177498
 Sum(   25) =   0.0003693646
 Sum(   26) =   0.0007269968
 Sum(   27) =   0.0008523473
 Sum(   28) =   0.0004607161
 Sum(   29) =   0.0005936989
 Sum(   30) =   0.0003159475
 Sum(   31) =   0.0002689151
 Sum(   32) =   0.0003997423
 Sum(   33) =   0.0004513088
 Sum(   34) =   0.0001321195
 Sum(   35) =   0.0002648882
 Sum(   36) =   0.0003195208
 Sum(   37) =   0.0001678878
 Sum(   38) =   0.0001670551
 Sum(   39) =   0.0002198661
 Sum(   40) =   0.0002420212
 Sum(   41) =   0.0000982267
 Sum(   42) =   0.0001484122
 Sum(   43) =   0.0001716893
 Sum(   44) =   0.0000893898
 Sum(   45) =   0.0000477778
 Sum(   46) =   0.0000970398
 Sum(   47) =   0.0001192353
 Sum(   48) =   0.0001289161
 Sum(   49) =   0.0000610915
 Sum(   50) =   0.0000815772
 Sum(   51) =   0.0000917127
 Sum(   52) =   0.0000474259
 Sum(   53) =   0.0000358705
 Sum(   54) =   0.0000548333
 Sum(   55) =   0.0000644752
 Sum(   56) =   0.0000687935
 Sum(   57) =   0.0000176394
 Sum(   58) =   0.0000361725
 Sum(   59) =   0.0000450258
 Sum(   60) =   0.0000495886
 Sum(   61) =   0.0000255097
 Total      =   0.9992744581
 Orbital    12 of  A2PP  1 symmetry
     Normalization coefficient =   1.00036297

 Normalization integral
 Sum(    1) =   0.3486275821
 Sum(    2) =   0.1282459958
 Sum(    3) =   0.1417035147
 Sum(    4) =   0.0946545929
 Sum(    5) =   0.0113585558
 Sum(    6) =   0.0307919981
 Sum(    7) =   0.0466545328
 Sum(    8) =   0.0469584117
 Sum(    9) =   0.0011793738
 Sum(   10) =   0.0221984733
 Sum(   11) =   0.0183893428
 Sum(   12) =   0.0035616206
 Sum(   13) =   0.0063657260
 Sum(   14) =   0.0215917065
 Sum(   15) =   0.0001842382
 Sum(   16) =   0.0121336489
 Sum(   17) =   0.0077145626
 Sum(   18) =   0.0004877961
 Sum(   19) =   0.0051363861
 Sum(   20) =   0.0094566843
 Sum(   21) =   0.0009169623
 Sum(   22) =   0.0000350876
 Sum(   23) =   0.0015912818
 Sum(   24) =   0.0056348621
 Sum(   25) =   0.0032656679
 Sum(   26) =   0.0000872938
 Sum(   27) =   0.0030444388
 Sum(   28) =   0.0041811587
 Sum(   29) =   0.0001472013
 Sum(   30) =   0.0000078501
 Sum(   31) =   0.0013751882
 Sum(   32) =   0.0026598289
 Sum(   33) =   0.0014726317
 Sum(   34) =   0.0002595293
 Sum(   35) =   0.0000196857
 Sum(   36) =   0.0004489419
 Sum(   37) =   0.0016269635
 Sum(   38) =   0.0020002245
 Sum(   39) =   0.0000322262
 Sum(   40) =   0.0000021073
 Sum(   41) =   0.0009474885
 Sum(   42) =   0.0013536123
 Sum(   43) =   0.0007297424
 Sum(   44) =   0.0000505769
 Sum(   45) =   0.0000054561
 Sum(   46) =   0.0004484315
 Sum(   47) =   0.0008928001
 Sum(   48) =   0.0000875635
 Sum(   49) =   0.0010359493
 Sum(   50) =   0.0000088789
 Sum(   51) =   0.0000006604
 Sum(   52) =   0.0001553666
 Sum(   53) =   0.0005712821
 Sum(   54) =   0.0007254631
 Sum(   55) =   0.0003844653
 Sum(   56) =   0.0000129524
 Sum(   57) =   0.0000017409
 Sum(   58) =   0.0003383907
 Sum(   59) =   0.0004952719
 Sum(   60) =   0.0005547825
 Sum(   61) =   0.0000192140
 Sum(   62) =   0.0000027958
 Sum(   63) =   0.0000002267
 Sum(   64) =   0.0001621640
 Sum(   65) =   0.0003290856
 Sum(   66) =   0.0000324034
 Sum(   67) =   0.0003923852
 Sum(   68) =   0.0002055198
 Sum(   69) =   0.0000038629
 Sum(   70) =   0.0000005982
 Sum(   71) =   0.0000563347
 Sum(   72) =   0.0002092187
 Sum(   73) =   0.0002712153
 Sum(   74) =   0.0002967504
 Sum(   75) =   0.0000051675
 Sum(   76) =   0.0000009440
 Sum(   77) =   0.0000000813
 Sum(   78) =   0.0001233108
 Sum(   79) =   0.0001834629
 Sum(   80) =   0.0002103446
 Sum(   81) =   0.0001092455
 Sum(   82) =   0.0000073037
 Sum(   83) =   0.0000012552
 Sum(   84) =   0.0000002141
 Sum(   85) =   0.0000587545
 Sum(   86) =   0.0001208625
 Sum(   87) =   0.0000119370
 Sum(   88) =   0.0001467101
 Sum(   89) =   0.0001578782
 Sum(   90) =   0.0000015781
 Sum(   91) =   0.0000003344
 Sum(   92) =   0.0000000301
 Sum(   93) =   0.0000205375
 Sum(   94) =   0.0000768303
 Sum(   95) =   0.0001010312
 Sum(   96) =   0.0001127936
 Sum(   97) =   0.0000582132
 Sum(   98) =   0.0000020133
 Sum(   99) =   0.0000004362
 Sum(  100) =   0.0000000798
 Sum(  101) =   0.0000456392
 Sum(  102) =   0.0000687129
 Sum(  103) =   0.0000800289
 Sum(  104) =   0.0000850716
 Sum(  105) =   0.0000027875
 Sum(  106) =   0.0000005327
 Sum(  107) =   0.0000001250
 Sum(  108) =   0.0000000116
 Total      =   0.9987807837
 Orbital    13 of  EPP   1 symmetry
     Normalization coefficient =   1.00061017

 Normalization integral
 Sum(    1) =   0.1814894499
 Sum(    2) =   0.1234186395
 Sum(    3) =   0.3822021447
 Sum(    4) =   0.0460922856
 Sum(    5) =   0.0800717484
 Sum(    6) =   0.0674914936
 Sum(    7) =   0.0146085437
 Sum(    8) =   0.0199668853
 Sum(    9) =   0.0149715224
 Sum(   10) =   0.0053438522
 Sum(   11) =   0.0172453879
 Sum(   12) =   0.0065548060
 Sum(   13) =   0.0051573769
 Sum(   14) =   0.0021206519
 Sum(   15) =   0.0037067851
 Sum(   16) =   0.0024099793
 Sum(   17) =   0.0056503902
 Sum(   18) =   0.0020318278
 Sum(   19) =   0.0008919783
 Sum(   20) =   0.0013078246
 Sum(   21) =   0.0010021198
 Sum(   22) =   0.0014700941
 Sum(   23) =   0.0009139968
 Sum(   24) =   0.0004162073
 Sum(   25) =   0.0016810033
 Sum(   26) =   0.0005860826
 Sum(   27) =   0.0004868316
 Sum(   28) =   0.0006314449
 Sum(   29) =   0.0004663391
 Sum(   30) =   0.0002172544
 Sum(   31) =   0.0005080946
 Sum(   32) =   0.0003076952
 Sum(   33) =   0.0002679794
 Sum(   34) =   0.0009505478
 Sum(   35) =   0.0003249210
 Sum(   36) =   0.0002616799
 Sum(   37) =   0.0001237826
 Sum(   38) =   0.0002474327
 Sum(   39) =   0.0001786392
 Sum(   40) =   0.0001604253
 Sum(   41) =   0.0003135321
 Sum(   42) =   0.0001865970
 Sum(   43) =   0.0001582894
 Sum(   44) =   0.0000756840
 Sum(   45) =   0.0004200679
 Sum(   46) =   0.0001416305
 Sum(   47) =   0.0001118331
 Sum(   48) =   0.0001025809
 Sum(   49) =   0.0001637005
 Sum(   50) =   0.0001163777
 Sum(   51) =   0.0001021663
 Sum(   52) =   0.0000492349
 Sum(   53) =   0.0001520984
 Sum(   54) =   0.0000894099
 Sum(   55) =   0.0000745400
 Sum(   56) =   0.0000694294
 Sum(   57) =   0.0002975824
 Sum(   58) =   0.0000993167
 Sum(   59) =   0.0000773482
 Sum(   60) =   0.0000695592
 Sum(   61) =   0.0000337207
 Sum(   62) =   0.0000858151
 Sum(   63) =   0.0000603307
 Sum(   64) =   0.0000521543
 Sum(   65) =   0.0000491399
 Total      =   0.9970882839
 Orbital    14 of  A1P   1 symmetry
     Normalization coefficient =   1.00145905

 Normalization integral
 Sum(    1) =   0.2574537730
 Sum(    2) =   0.2048146118
 Sum(    3) =   0.0870085506
 Sum(    4) =   0.0790869284
 Sum(    5) =   0.1159565668
 Sum(    6) =   0.0562582312
 Sum(    7) =   0.0277887865
 Sum(    8) =   0.0034941071
 Sum(    9) =   0.0340590158
 Sum(   10) =   0.0139889064
 Sum(   11) =   0.0236630805
 Sum(   12) =   0.0095194697
 Sum(   13) =   0.0119269245
 Sum(   14) =   0.0003802050
 Sum(   15) =   0.0112416043
 Sum(   16) =   0.0009917093
 Sum(   17) =   0.0088233450
 Sum(   18) =   0.0036465542
 Sum(   19) =   0.0041138719
 Sum(   20) =   0.0000630721
 Sum(   21) =   0.0055658563
 Sum(   22) =   0.0041237199
 Sum(   23) =   0.0044878128
 Sum(   24) =   0.0001405256
 Sum(   25) =   0.0033925955
 Sum(   26) =   0.0014764467
 Sum(   27) =   0.0003118019
 Sum(   28) =   0.0000126935
 Sum(   29) =   0.0021449467
 Sum(   30) =   0.0016442196
 Sum(   31) =   0.0011421869
 Sum(   32) =   0.0021652088
 Sum(   33) =   0.0000261739
 Sum(   34) =   0.0014336187
 Sum(   35) =   0.0006463393
 Sum(   36) =   0.0013581292
 Sum(   37) =   0.0000478236
 Sum(   38) =   0.0000029574
 Sum(   39) =   0.0009107446
 Sum(   40) =   0.0007441980
 Sum(   41) =   0.0000862180
 Sum(   42) =   0.0000061326
 Sum(   43) =   0.0009506877
 Sum(   44) =   0.0006839119
 Sum(   45) =   0.0003158630
 Sum(   46) =   0.0003372906
 Sum(   47) =   0.0007133897
 Sum(   48) =   0.0000104526
 Sum(   49) =   0.0000008147
 Sum(   50) =   0.0004487165
 Sum(   51) =   0.0003844148
 Sum(   52) =   0.0007859978
 Sum(   53) =   0.0000148408
 Sum(   54) =   0.0000018127
 Sum(   55) =   0.0004630835
 Sum(   56) =   0.0003628253
 Sum(   57) =   0.0001704485
 Sum(   58) =   0.0000289674
 Sum(   59) =   0.0000029423
 Sum(   60) =   0.0000002636
 Sum(   61) =   0.0003542820
 Sum(   62) =   0.0002471456
 Sum(   63) =   0.0002189681
 Sum(   64) =   0.0001613148
 Sum(   65) =   0.0004156626
 Sum(   66) =   0.0000038829
 Sum(   67) =   0.0000006344
 Sum(   68) =   0.0002519224
 Sum(   69) =   0.0002092109
 Sum(   70) =   0.0000995003
 Sum(   71) =   0.0003435138
 Sum(   72) =   0.0000055374
 Sum(   73) =   0.0000009728
 Sum(   74) =   0.0000000947
 Sum(   75) =   0.0001932912
 Sum(   76) =   0.0001479332
 Sum(   77) =   0.0001342753
 Sum(   78) =   0.0000142573
 Sum(   79) =   0.0000012578
 Sum(   80) =   0.0000002397
 Sum(   81) =   0.0002186703
 Sum(   82) =   0.0001498670
 Sum(   83) =   0.0001294997
 Sum(   84) =   0.0000621518
 Sum(   85) =   0.0000705614
 Sum(   86) =   0.0001960374
 Sum(   87) =   0.0000014951
 Sum(   88) =   0.0000003470
 Sum(   89) =   0.0000000355
 Sum(   90) =   0.0001165699
 Sum(   91) =   0.0000949404
 Sum(   92) =   0.0000877194
 Sum(   93) =   0.0002224009
 Sum(   94) =   0.0000027934
 Sum(   95) =   0.0000004465
 Sum(   96) =   0.0000000925
 Sum(   97) =   0.0001269452
 Sum(   98) =   0.0000958743
 Sum(   99) =   0.0000852026
 Sum(  100) =   0.0000411730
 Sum(  101) =   0.0000063557
 Sum(  102) =   0.0000004745
 Sum(  103) =   0.0001121944
 Sum(  104) =   0.0000001278
 Sum(  105) =   0.0000000135
 Sum(  106) =   0.0000759255
 Sum(  107) =   0.0000645176
 Sum(  108) =   0.0000604109
 Sum(  109) =   0.0000502954
 Sum(  110) =   0.0001352587
 Sum(  111) =   0.0000007651
 Sum(  112) =   0.0000001659
 Sum(  113) =   0.0000000362
 Sum(  114) =   0.0000805240
 Sum(  115) =   0.0000648197
 Sum(  116) =   0.0000587992
 Sum(  117) =   0.0000285641
 Total      =   0.9970723555
 Orbital    15 of  EP    1 symmetry
     Normalization coefficient =   1.00146704

 Normalization integral
 Sum(    1) =   0.4898979877
 Sum(    2) =   0.0782408830
 Sum(    3) =   0.0315638713
 Sum(    4) =   0.1403188225
 Sum(    5) =   0.0408715048
 Sum(    6) =   0.0824442626
 Sum(    7) =   0.0211552322
 Sum(    8) =   0.0073878132
 Sum(    9) =   0.0114917741
 Sum(   10) =   0.0102983814
 Sum(   11) =   0.0210932486
 Sum(   12) =   0.0072545366
 Sum(   13) =   0.0095758211
 Sum(   14) =   0.0009086959
 Sum(   15) =   0.0029801988
 Sum(   16) =   0.0012980161
 Sum(   17) =   0.0065950098
 Sum(   18) =   0.0025606110
 Sum(   19) =   0.0035490363
 Sum(   20) =   0.0001815784
 Sum(   21) =   0.0019117014
 Sum(   22) =   0.0010223572
 Sum(   23) =   0.0071180525
 Sum(   24) =   0.0003217345
 Sum(   25) =   0.0024600356
 Sum(   26) =   0.0010364530
 Sum(   27) =   0.0005707725
 Sum(   28) =   0.0000474448
 Sum(   29) =   0.0006502808
 Sum(   30) =   0.0004302980
 Sum(   31) =   0.0009919836
 Sum(   32) =   0.0019723796
 Sum(   33) =   0.0000979034
 Sum(   34) =   0.0010597389
 Sum(   35) =   0.0004696530
 Sum(   36) =   0.0014799414
 Sum(   37) =   0.0001605359
 Sum(   38) =   0.0000150283
 Sum(   39) =   0.0002686750
 Sum(   40) =   0.0002029628
 Sum(   41) =   0.0001929867
 Sum(   42) =   0.0000349625
 Sum(   43) =   0.0007389386
 Sum(   44) =   0.0004947366
 Sum(   45) =   0.0002263176
 Sum(   46) =   0.0002719856
 Sum(   47) =   0.0003103291
 Sum(   48) =   0.0000564559
 Sum(   49) =   0.0000055713
 Sum(   50) =   0.0001266303
 Sum(   51) =   0.0001033576
 Sum(   52) =   0.0009983422
 Sum(   53) =   0.0000681562
 Sum(   54) =   0.0000140718
 Sum(   55) =   0.0003236082
 Sum(   56) =   0.0002448851
 Sum(   57) =   0.0001143493
 Sum(   58) =   0.0000788713
 Sum(   59) =   0.0000224328
 Sum(   60) =   0.0000022830
 Sum(   61) =   0.0001126720
 Sum(   62) =   0.0000654580
 Sum(   63) =   0.0000560722
 Sum(   64) =   0.0001514115
 Sum(   65) =   0.0003118440
 Sum(   66) =   0.0000275442
 Sum(   67) =   0.0000060087
 Sum(   68) =   0.0001581399
 Sum(   69) =   0.0001286258
 Sum(   70) =   0.0000609140
 Sum(   71) =   0.0002899954
 Sum(   72) =   0.0000307265
 Sum(   73) =   0.0000094173
 Sum(   74) =   0.0000009778
 Sum(   75) =   0.0000522858
 Sum(   76) =   0.0000361622
 Sum(   77) =   0.0000320235
 Sum(   78) =   0.0000357790
 Sum(   79) =   0.0000116168
 Sum(   80) =   0.0000026165
 Sum(   81) =   0.0001315222
 Sum(   82) =   0.0000840664
 Sum(   83) =   0.0000716475
 Sum(   84) =   0.0000342781
 Sum(   85) =   0.0000326399
 Sum(   86) =   0.0000706863
 Sum(   87) =   0.0000127055
 Sum(   88) =   0.0000040501
 Sum(   89) =   0.0000004264
 Sum(   90) =   0.0000274449
 Sum(   91) =   0.0000209907
 Sum(   92) =   0.0000190462
 Sum(   93) =   0.0001975323
 Sum(   94) =   0.0000137059
 Sum(   95) =   0.0000050146
 Sum(   96) =   0.0000011537
 Sum(   97) =   0.0000654653
 Sum(   98) =   0.0000477065
 Sum(   99) =   0.0000419930
 Sum(  100) =   0.0000202446
 Sum(  101) =   0.0000121903
 Sum(  102) =   0.0000054654
 Sum(  103) =   0.0000275854
 Sum(  104) =   0.0000017866
 Sum(  105) =   0.0000001900
 Sum(  106) =   0.0000155727
 Sum(  107) =   0.0000127004
 Sum(  108) =   0.0000117361
 Sum(  109) =   0.0000276472
 Sum(  110) =   0.0000711845
 Sum(  111) =   0.0000058197
 Sum(  112) =   0.0000022410
 Sum(  113) =   0.0000005234
 Sum(  114) =   0.0000361150
 Sum(  115) =   0.0000284611
 Sum(  116) =   0.0000256403
 Sum(  117) =   0.0000124333
 Total      =   0.9991643930
 Orbital    16 of  EP    1 symmetry
     Normalization coefficient =   1.00041807

 Normalization integral
 Sum(    1) =   0.2772967902
 Sum(    2) =   0.1160281064
 Sum(    3) =   0.4615461696
 Sum(    4) =   0.0234534536
 Sum(    5) =   0.0548870674
 Sum(    6) =   0.0205082859
 Sum(    7) =   0.0044390217
 Sum(    8) =   0.0101368161
 Sum(    9) =   0.0038224574
 Sum(   10) =   0.0013643670
 Sum(   11) =   0.0081178820
 Sum(   12) =   0.0030855067
 Sum(   13) =   0.0014120068
 Sum(   14) =   0.0005806008
 Sum(   15) =   0.0019386378
 Sum(   16) =   0.0012603972
 Sum(   17) =   0.0017793699
 Sum(   18) =   0.0006398488
 Sum(   19) =   0.0002808961
 Sum(   20) =   0.0007497414
 Sum(   21) =   0.0005744794
 Sum(   22) =   0.0004956279
 Sum(   23) =   0.0003081490
 Sum(   24) =   0.0001403226
 Sum(   25) =   0.0009722945
 Sum(   26) =   0.0003389770
 Sum(   27) =   0.0002815663
 Sum(   28) =   0.0002094753
 Sum(   29) =   0.0001547064
 Sum(   30) =   0.0000720739
 Sum(   31) =   0.0002808543
 Sum(   32) =   0.0001700724
 Sum(   33) =   0.0001481159
 Sum(   34) =   0.0002963907
 Sum(   35) =   0.0001013188
 Sum(   36) =   0.0000816010
 Sum(   37) =   0.0000386002
 Sum(   38) =   0.0001277079
 Sum(   39) =   0.0000921947
 Sum(   40) =   0.0000827913
 Sum(   41) =   0.0000897608
 Sum(   42) =   0.0000534243
 Sum(   43) =   0.0000453214
 Sum(   44) =   0.0000216701
 Sum(   45) =   0.0001981439
 Sum(   46) =   0.0000667976
 Sum(   47) =   0.0000527390
 Sum(   48) =   0.0000483731
 Sum(   49) =   0.0000423227
 Sum(   50) =   0.0000300905
 Sum(   51) =   0.0000264173
 Sum(   52) =   0.0000127310
 Sum(   53) =   0.0000639304
 Sum(   54) =   0.0000375742
 Sum(   55) =   0.0000313208
 Sum(   56) =   0.0000291712
 Sum(   57) =   0.0000688076
 Sum(   58) =   0.0000229674
 Sum(   59) =   0.0000178888
 Sum(   60) =   0.0000160884
 Sum(   61) =   0.0000077994
 Sum(   62) =   0.0000315597
 Sum(   63) =   0.0000221818
 Sum(   64) =   0.0000191718
 Sum(   65) =   0.0000180618
 Total      =   0.9993690567
 Orbital    17 of  A1P   1 symmetry
     Normalization coefficient =   1.00031562

 Normalization integral
 Sum(    1) =   0.2919747558
 Sum(    2) =   0.1484463284
 Sum(    3) =   0.0519610844
 Sum(    4) =   0.1749912685
 Sum(    5) =   0.0764169000
 Sum(    6) =   0.1508686101
 Sum(    7) =   0.0095739527
 Sum(    8) =   0.0108348794
 Sum(    9) =   0.0134220535
 Sum(   10) =   0.0116924707
 Sum(   11) =   0.0094781732
 Sum(   12) =   0.0012874270
 Sum(   13) =   0.0074334319
 Sum(   14) =   0.0018157330
 Sum(   15) =   0.0025966655
 Sum(   16) =   0.0031053519
 Sum(   17) =   0.0011175689
 Sum(   18) =   0.0002708778
 Sum(   19) =   0.0096847872
 Sum(   20) =   0.0004407377
 Sum(   21) =   0.0006416970
 Sum(   22) =   0.0007255367
 Sum(   23) =   0.0068496644
 Sum(   24) =   0.0008639457
 Sum(   25) =   0.0002652576
 Sum(   26) =   0.0000868048
 Sum(   27) =   0.0016708687
 Sum(   28) =   0.0001241347
 Sum(   29) =   0.0002556474
 Sum(   30) =   0.0002494278
 Sum(   31) =   0.0018475070
 Sum(   32) =   0.0005769854
 Sum(   33) =   0.0002644604
 Sum(   34) =   0.0000921682
 Sum(   35) =   0.0000351687
 Sum(   36) =   0.0013384353
 Sum(   37) =   0.0004631416
 Sum(   38) =   0.0000401989
 Sum(   39) =   0.0001047169
 Sum(   40) =   0.0000962671
 Sum(   41) =   0.0005077165
 Sum(   42) =   0.0000934970
 Sum(   43) =   0.0001043690
 Sum(   44) =   0.0000377727
 Sum(   45) =   0.0000156806
 Sum(   46) =   0.0010466592
 Sum(   47) =   0.0001139371
 Sum(   48) =   0.0001604824
 Sum(   49) =   0.0000150377
 Sum(   50) =   0.0000456429
 Sum(   51) =   0.0000414706
 Sum(   52) =   0.0008378717
 Sum(   53) =   0.0001864141
 Sum(   54) =   0.0000374201
 Sum(   55) =   0.0000320800
 Sum(   56) =   0.0000169742
 Sum(   57) =   0.0000074071
 Sum(   58) =   0.0002688781
 Sum(   59) =   0.0000633534
 Sum(   60) =   0.0000062052
 Sum(   61) =   0.0000335706
 Sum(   62) =   0.0000220944
 Sum(   63) =   0.0000201141
 Sum(   64) =   0.0003147504
 Sum(   65) =   0.0000874191
 Sum(   66) =   0.0000754679
 Sum(   67) =   0.0000159637
 Sum(   68) =   0.0000129939
 Sum(   69) =   0.0000084167
 Sum(   70) =   0.0000037957
 Sum(   71) =   0.0002659709
 Sum(   72) =   0.0000977804
 Sum(   73) =   0.0000265344
 Sum(   74) =   0.0000026732
 Sum(   75) =   0.0000157146
 Sum(   76) =   0.0000118388
 Sum(   77) =   0.0000108607
 Sum(   78) =   0.0001007860
 Sum(   79) =   0.0000317372
 Sum(   80) =   0.0000069565
 Sum(   81) =   0.0000185796
 Sum(   82) =   0.0000063602
 Sum(   83) =   0.0000046669
 Sum(   84) =   0.0000021556
 Sum(   85) =   0.0001736851
 Sum(   86) =   0.0000285243
 Sum(   87) =   0.0000390115
 Sum(   88) =   0.0000114041
 Sum(   89) =   0.0000011712
 Sum(   90) =   0.0000084867
 Sum(   91) =   0.0000068400
 Sum(   92) =   0.0000063386
 Sum(   93) =   0.0001500989
 Sum(   94) =   0.0000393680
 Sum(   95) =   0.0000136551
 Sum(   96) =   0.0000030701
 Sum(   97) =   0.0000069027
 Sum(   98) =   0.0000035786
 Sum(   99) =   0.0000028519
 Sum(  100) =   0.0000013411
 Sum(  101) =   0.0000495024
 Sum(  102) =   0.0000164313
 Sum(  103) =   0.0000086933
 Sum(  104) =   0.0000050296
 Sum(  105) =   0.0000005237
 Sum(  106) =   0.0000049198
 Sum(  107) =   0.0000041441
 Sum(  108) =   0.0000038796
 Sum(  109) =   0.0000532077
 Sum(  110) =   0.0000188149
 Sum(  111) =   0.0000165557
 Sum(  112) =   0.0000060837
 Sum(  113) =   0.0000013936
 Sum(  114) =   0.0000034146
 Sum(  115) =   0.0000022032
 Sum(  116) =   0.0000018559
 Sum(  117) =   0.0000008842
 Total      =   0.9995350284
 Orbital    18 of  EP    1 symmetry
     Normalization coefficient =   1.00023257

 Normalization integral
 Sum(    1) =   0.3380069401
 Sum(    2) =   0.0862391028
 Sum(    3) =   0.2397962072
 Sum(    4) =   0.0527892417
 Sum(    5) =   0.0926228443
 Sum(    6) =   0.0293833962
 Sum(    7) =   0.0239724678
 Sum(    8) =   0.0344516645
 Sum(    9) =   0.0165468678
 Sum(   10) =   0.0106310733
 Sum(   11) =   0.0078478665
 Sum(   12) =   0.0142865187
 Sum(   13) =   0.0079618401
 Sum(   14) =   0.0046603785
 Sum(   15) =   0.0043879784
 Sum(   16) =   0.0061132826
 Sum(   17) =   0.0019427396
 Sum(   18) =   0.0037165454
 Sum(   19) =   0.0020732110
 Sum(   20) =   0.0022367019
 Sum(   21) =   0.0027869204
 Sum(   22) =   0.0012618211
 Sum(   23) =   0.0018305550
 Sum(   24) =   0.0009923650
 Sum(   25) =   0.0006030818
 Sum(   26) =   0.0011870074
 Sum(   27) =   0.0013916741
 Sum(   28) =   0.0007469910
 Sum(   29) =   0.0009626052
 Sum(   30) =   0.0005122677
 Sum(   31) =   0.0004390835
 Sum(   32) =   0.0006526977
 Sum(   33) =   0.0007368952
 Sum(   34) =   0.0002150816
 Sum(   35) =   0.0004312202
 Sum(   36) =   0.0005201583
 Sum(   37) =   0.0002733101
 Sum(   38) =   0.0002727722
 Sum(   39) =   0.0003590034
 Sum(   40) =   0.0003951789
 Sum(   41) =   0.0001601842
 Sum(   42) =   0.0002420247
 Sum(   43) =   0.0002799841
 Sum(   44) =   0.0001457734
 Sum(   45) =   0.0000780135
 Sum(   46) =   0.0001584507
 Sum(   47) =   0.0001946924
 Sum(   48) =   0.0002104997
 Sum(   49) =   0.0000997005
 Sum(   50) =   0.0001331329
 Sum(   51) =   0.0001496739
 Sum(   52) =   0.0000773985
 Sum(   53) =   0.0000585711
 Sum(   54) =   0.0000895344
 Sum(   55) =   0.0001052782
 Sum(   56) =   0.0001123294
 Sum(   57) =   0.0000287966
 Sum(   58) =   0.0000590520
 Sum(   59) =   0.0000735052
 Sum(   60) =   0.0000809541
 Sum(   61) =   0.0000416448
 Total      =   0.9988167522
 Orbital    19 of  A2PP  1 symmetry
     Normalization coefficient =   1.00059215

 Normalization integral
 Sum(    1) =   0.0696756004
 Sum(    2) =   0.3206970480
 Sum(    3) =   0.0222728129
 Sum(    4) =   0.1961678627
 Sum(    5) =   0.0371318023
 Sum(    6) =   0.1189278076
 Sum(    7) =   0.0049035963
 Sum(    8) =   0.0198498126
 Sum(    9) =   0.0115274712
 Sum(   10) =   0.0682534197
 Sum(   11) =   0.0021171464
 Sum(   12) =   0.0011651635
 Sum(   13) =   0.0322594889
 Sum(   14) =   0.0041090570
 Sum(   15) =   0.0033723462
 Sum(   16) =   0.0109397183
 Sum(   17) =   0.0005852106
 Sum(   18) =   0.0004411917
 Sum(   19) =   0.0226214513
 Sum(   20) =   0.0011031617
 Sum(   21) =   0.0016676456
 Sum(   22) =   0.0012252574
 Sum(   23) =   0.0093999261
 Sum(   24) =   0.0027562760
 Sum(   25) =   0.0003421251
 Sum(   26) =   0.0002028653
 Sum(   27) =   0.0044787378
 Sum(   28) =   0.0003333920
 Sum(   29) =   0.0005041371
 Sum(   30) =   0.0005333060
 Sum(   31) =   0.0078913865
 Sum(   32) =   0.0002539102
 Sum(   33) =   0.0008224636
 Sum(   34) =   0.0001869996
 Sum(   35) =   0.0001003178
 Sum(   36) =   0.0030531490
 Sum(   37) =   0.0013069653
 Sum(   38) =   0.0001121666
 Sum(   39) =   0.0002520356
 Sum(   40) =   0.0002551700
 Sum(   41) =   0.0017857617
 Sum(   42) =   0.0002863320
 Sum(   43) =   0.0000677291
 Sum(   44) =   0.0001013164
 Sum(   45) =   0.0000521978
 Sum(   46) =   0.0032742077
 Sum(   47) =   0.0001658611
 Sum(   48) =   0.0004596900
 Sum(   49) =   0.0000425290
 Sum(   50) =   0.0001310932
 Sum(   51) =   0.0001291219
 Sum(   52) =   0.0010857342
 Sum(   53) =   0.0006073828
 Sum(   54) =   0.0001131122
 Sum(   55) =   0.0000471164
 Sum(   56) =   0.0000565486
 Sum(   57) =   0.0000286102
 Sum(   58) =   0.0008170333
 Sum(   59) =   0.0001818006
 Sum(   60) =   0.0000176023
 Sum(   61) =   0.0000665144
 Sum(   62) =   0.0000708574
 Sum(   63) =   0.0000690225
 Sum(   64) =   0.0013930647
 Sum(   65) =   0.0000307598
 Sum(   66) =   0.0002371334
 Sum(   67) =   0.0000478354
 Sum(   68) =   0.0000306369
 Sum(   69) =   0.0000329121
 Sum(   70) =   0.0000164873
 Sum(   71) =   0.0004615366
 Sum(   72) =   0.0002919028
 Sum(   73) =   0.0000761320
 Sum(   74) =   0.0000075935
 Sum(   75) =   0.0000406210
 Sum(   76) =   0.0000402671
 Sum(   77) =   0.0000390362
 Sum(   78) =   0.0003648013
 Sum(   79) =   0.0000980047
 Sum(   80) =   0.0000207657
 Sum(   81) =   0.0000124447
 Sum(   82) =   0.0000196104
 Sum(   83) =   0.0000199466
 Sum(   84) =   0.0000099300
 Sum(   85) =   0.0006180960
 Sum(   86) =   0.0000288026
 Sum(   87) =   0.0001154104
 Sum(   88) =   0.0000327500
 Sum(   89) =   0.0000033343
 Sum(   90) =   0.0000251524
 Sum(   91) =   0.0000240062
 Sum(   92) =   0.0000232254
 Sum(   93) =   0.0001620943
 Sum(   94) =   0.0001327934
 Sum(   95) =   0.0000418552
 Sum(   96) =   0.0000091647
 Sum(   97) =   0.0000110376
 Sum(   98) =   0.0000126768
 Sum(   99) =   0.0000125340
 Sum(  100) =   0.0000062155
 Sum(  101) =   0.0001612243
 Sum(  102) =   0.0000484094
 Sum(  103) =   0.0000154506
 Sum(  104) =   0.0000144729
 Sum(  105) =   0.0000014956
 Sum(  106) =   0.0000158395
 Sum(  107) =   0.0000148976
 Sum(  108) =   0.0000144108
 Sum(  109) =   0.0002726570
 Sum(  110) =   0.0000044585
 Sum(  111) =   0.0000541268
 Sum(  112) =   0.0000186018
 Sum(  113) =   0.0000041693
 Sum(  114) =   0.0000082110
 Sum(  115) =   0.0000083487
 Sum(  116) =   0.0000081388
 Sum(  117) =   0.0000040275
 Total      =   0.9986760874
 Orbital    20 of  EP    1 symmetry
     Normalization coefficient =   1.00066261

 Normalization integral
 Sum(    1) =   0.5461949682
 Sum(    2) =   0.0512684637
 Sum(    3) =   0.2282758256
 Sum(    4) =   0.0101580129
 Sum(    5) =   0.0290406284
 Sum(    6) =   0.0616721414
 Sum(    7) =   0.0026045550
 Sum(    8) =   0.0067047049
 Sum(    9) =   0.0105493587
 Sum(   10) =   0.0007620796
 Sum(   11) =   0.0209453229
 Sum(   12) =   0.0018829565
 Sum(   13) =   0.0028683730
 Sum(   14) =   0.0002442113
 Sum(   15) =   0.0039430734
 Sum(   16) =   0.0006128908
 Sum(   17) =   0.0075977482
 Sum(   18) =   0.0009536484
 Sum(   19) =   0.0000880179
 Sum(   20) =   0.0012480544
 Sum(   21) =   0.0002304379
 Sum(   22) =   0.0016760067
 Sum(   23) =   0.0003654030
 Sum(   24) =   0.0000353606
 Sum(   25) =   0.0031180224
 Sum(   26) =   0.0004737339
 Sum(   27) =   0.0000953866
 Sum(   28) =   0.0005822560
 Sum(   29) =   0.0001513430
 Sum(   30) =   0.0000151018
 Sum(   31) =   0.0007332469
 Sum(   32) =   0.0001939711
 Sum(   33) =   0.0000411389
 Sum(   34) =   0.0013240864
 Sum(   35) =   0.0002277996
 Sum(   36) =   0.0000647598
 Sum(   37) =   0.0000066005
 Sum(   38) =   0.0002598154
 Sum(   39) =   0.0000821038
 Sum(   40) =   0.0000180210
 Sum(   41) =   0.0003140598
 Sum(   42) =   0.0000942084
 Sum(   43) =   0.0000282776
 Sum(   44) =   0.0000029267
 Sum(   45) =   0.0005509056
 Sum(   46) =   0.0001034481
 Sum(   47) =   0.0000358133
 Sum(   48) =   0.0000080526
 Sum(   49) =   0.0001142313
 Sum(   50) =   0.0000409820
 Sum(   51) =   0.0000127557
 Sum(   52) =   0.0000013355
 Total      =   0.9986166269
 Orbital    21 of  A2P   1 symmetry
     Normalization coefficient =   1.00069241

 Normalization integral
 Sum(    1) =   0.4915912926
 Sum(    2) =   0.2651132586
 Sum(    3) =   0.0486077210
 Sum(    4) =   0.0801919287
 Sum(    5) =   0.0096230290
 Sum(    6) =   0.0098860460
 Sum(    7) =   0.0149788573
 Sum(    8) =   0.0242837370
 Sum(    9) =   0.0006098924
 Sum(   10) =   0.0075377457
 Sum(   11) =   0.0062443117
 Sum(   12) =   0.0012093888
 Sum(   13) =   0.0026177500
 Sum(   14) =   0.0088790662
 Sum(   15) =   0.0000757634
 Sum(   16) =   0.0042822576
 Sum(   17) =   0.0027226553
 Sum(   18) =   0.0001721550
 Sum(   19) =   0.0019648570
 Sum(   20) =   0.0036175302
 Sum(   21) =   0.0003507718
 Sum(   22) =   0.0000134223
 Sum(   23) =   0.0005839334
 Sum(   24) =   0.0020677572
 Sum(   25) =   0.0011983627
 Sum(   26) =   0.0000320331
 Sum(   27) =   0.0011395764
 Sum(   28) =   0.0015650668
 Sum(   29) =   0.0000550995
 Sum(   30) =   0.0000029384
 Sum(   31) =   0.0005139381
 Sum(   32) =   0.0009940364
 Sum(   33) =   0.0005503548
 Sum(   34) =   0.0000969918
 Sum(   35) =   0.0000073570
 Sum(   36) =   0.0001664738
 Sum(   37) =   0.0006033002
 Sum(   38) =   0.0007417105
 Sum(   39) =   0.0000119499
 Sum(   40) =   0.0000007814
 Sum(   41) =   0.0003535956
 Sum(   42) =   0.0005051579
 Sum(   43) =   0.0002723344
 Sum(   44) =   0.0000188749
 Sum(   45) =   0.0000020362
 Sum(   46) =   0.0001653712
 Sum(   47) =   0.0003292441
 Sum(   48) =   0.0000322914
 Sum(   49) =   0.0003820342
 Sum(   50) =   0.0000032743
 Sum(   51) =   0.0000002435
 Sum(   52) =   0.0000575412
 Sum(   53) =   0.0002115786
 Sum(   54) =   0.0002686807
 Sum(   55) =   0.0001423896
 Sum(   56) =   0.0000047970
 Sum(   57) =   0.0000006448
 Sum(   58) =   0.0001244086
 Sum(   59) =   0.0001820856
 Sum(   60) =   0.0002039645
 Sum(   61) =   0.0000070640
 Sum(   62) =   0.0000010279
 Sum(   63) =   0.0000000833
 Sum(   64) =   0.0000597171
 Sum(   65) =   0.0001211862
 Sum(   66) =   0.0000119326
 Sum(   67) =   0.0001444963
 Sum(   68) =   0.0000756829
 Sum(   69) =   0.0000014225
 Sum(   70) =   0.0000002203
 Sum(   71) =   0.0000206807
 Sum(   72) =   0.0000768051
 Sum(   73) =   0.0000995643
 Sum(   74) =   0.0001089384
 Sum(   75) =   0.0000018970
 Sum(   76) =   0.0000003466
 Sum(   77) =   0.0000000299
 Sum(   78) =   0.0000452838
 Sum(   79) =   0.0000673736
 Sum(   80) =   0.0000772455
 Sum(   81) =   0.0000401186
 Sum(   82) =   0.0000026821
 Sum(   83) =   0.0000004610
 Sum(   84) =   0.0000000786
 Sum(   85) =   0.0000215554
 Sum(   86) =   0.0000443411
 Sum(   87) =   0.0000043794
 Sum(   88) =   0.0000538239
 Sum(   89) =   0.0000579212
 Sum(   90) =   0.0000005789
 Sum(   91) =   0.0000001227
 Sum(   92) =   0.0000000110
 Sum(   93) =   0.0000075343
 Sum(   94) =   0.0000281857
 Sum(   95) =   0.0000370640
 Sum(   96) =   0.0000413792
 Sum(   97) =   0.0000213559
 Sum(   98) =   0.0000007386
 Sum(   99) =   0.0000001600
 Sum(  100) =   0.0000000293
 Sum(  101) =   0.0000167397
 Sum(  102) =   0.0000252028
 Sum(  103) =   0.0000293533
 Sum(  104) =   0.0000312029
 Sum(  105) =   0.0000010224
 Sum(  106) =   0.0000001954
 Sum(  107) =   0.0000000459
 Sum(  108) =   0.0000000043
 Total      =   0.9995529329
 Orbital    22 of  EPP   1 symmetry
     Normalization coefficient =   1.00022361
 Compute final expansions Fri Jan 26 01:33:30 2001
 delt cpu =   378.1  tot cpu =   378.1  tot wall =   403.0
Fri Jan 26 01:33:31 CST 2001
519.585u 9.097s 9:22.59 93.9% 0+0k 1241+27io 19pf+0w
Rotated geometry (fort.51)
 '# rhf/6-31G scf=direct pop=full test Gfinput                                '
   12
      0.000000    0.000000    1.627300
      0.000000    0.000000    2.946699
      0.000000    1.409282    0.813650
      0.000000    2.369705    1.368148
      0.000000    1.409282   -0.813650
      0.000000    2.551916   -1.473349
      0.000000    0.000000   -1.627300
      0.000000    0.000000   -2.736299
      0.000000   -1.409282   -0.813650
      0.000000   -2.551916   -1.473349
      0.000000   -1.409282    0.813650
      0.000000   -2.369705    1.368148
      6.    9.    6.    1.    6.    9.    6.    1.    6.    9.
      6.    1.

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


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

 Begining timer Fri Jan 26 01:33:31 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 Fri Jan 26 01:34:55 2001
 delt cpu =    77.8  tot cpu =    77.8  tot wall =    84.0
Fri Jan 26 01:34:55 CST 2001
74.556u 3.391s 1:24.07 92.7% 0+0k 333+6io 2pf+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 Fri Jan 26 01:34:55 2001
 vasymp =  0.66000000E+02 facnorm =  0.10000000E+01
 Electronic part Fri Jan 26 01:35:09 2001
 delt cpu =    13.0  tot cpu =    13.0  tot wall =    14.0
 Nuclear part Fri Jan 26 01:35:22 2001
 delt cpu =    10.4  tot cpu =    23.4  tot wall =    27.0
Fri Jan 26 01:35:22 CST 2001
96.381u 5.070s 1:51.55 90.9% 0+0k 660+9io 5pf+0w

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

 Begining timer Fri Jan 26 01:35:23 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 Fri Jan 26 01:36:03 2001
 delt cpu =    38.3  tot cpu =    38.3  tot wall =    40.0
Fri Jan 26 01:36:03 CST 2001
131.192u 8.672s 2:32.68 91.6% 0+0k 775+13io 22pf+0w
Fri Jan 26 01:36:04 CST 2001
131.215u 8.729s 2:33.65 91.0% 0+0k 830+14io 41pf+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 Fri Jan 26 01:36:05 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) =  0.35000000E+00  AU
 Do E =  0.30000000E+02 eV (  0.11024793E+01 AU)
 Compute fege potential Fri Jan 26 01:36:48 2001
 delt cpu =    40.1  tot cpu =    40.1  tot wall =    43.0
Fri Jan 26 01:36:48 CST 2001
36.711u 3.637s 0:43.28 93.2% 0+0k 415+5io 7pf+0w
Fri Jan 26 01:36:48 CST 2001
36.714u 3.649s 0:43.31 93.1% 0+0k 416+5io 7pf+0w

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

 Begining timer Fri Jan 26 01:36:49 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) =A1PP
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) =   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) =   40
Factor for number of points in asymptotic region (PntFac) =  30.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-05
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    39
Number of points per region =    41
Number of partial waves (np) =    48
Number of asymptotic solutions on the right (NAsymR) =     7
Number of asymptotic solutions on the left (NAsymL) =     7
 Number of orthogonality constraints (NOrthUse) =    0

 Maximum l used in usual function (lmaxa) =   25
 Maximum m used in usual function (mmaxa) =   25
 Maxamum l used in expanding static potential (lpotct) =   50
 Maximum l used in exapnding the exchange potential (lmaxab) =   50
 Maximum m used potentials (mmaxab) =   50
 Higest l included in the expansion of the wave function (lnp) =   25
 Higest l included in the K matrix (lna) =   10
 Highest l used at large r (lpasym) =   18
 Higest l used in the asymptotic potential (lpzb) =   36

 Radial grid information (standard grid)
 region   no pts  cum pts       h       r end
     1       64       64    0.010341    0.661793
     2       56      120    0.010341    1.240863
     3        8      128    0.010124    1.321853
     4        8      136    0.007992    1.385788
     5        8      144    0.006319    1.436340
     6        8      152    0.004996    1.476311
     7        8      160    0.003951    1.507915
     8        8      168    0.003124    1.532904
     9        8      176    0.002470    1.552663
    10        8      184    0.001953    1.568286
    11        8      192    0.001544    1.580638
    12        8      200    0.001221    1.590405
    13        8      208    0.000965    1.598128
    14        8      216    0.000763    1.604234
    15        8      224    0.000604    1.609062
    16        8      232    0.000477    1.612880
    17        8      240    0.000377    1.615898
    18        8      248    0.000298    1.618285
    19        8      256    0.000236    1.620172
    20        8      264    0.000192    1.621705
    21       24      288    0.000191    1.626287
    22        8      296    0.000127    1.627300
    23       32      328    0.000191    1.633410
    24        8      336    0.000204    1.635040
    25        8      344    0.000258    1.637103
    26        8      352    0.000327    1.639718
    27        8      360    0.000414    1.643029
    28        8      368    0.000524    1.647224
    29        8      376    0.000664    1.652537
    30        8      384    0.000841    1.659266
    31        8      392    0.001066    1.667791
    32        8      400    0.001350    1.678588
    33        8      408    0.001710    1.692265
    34        8      416    0.002165    1.709589
    35        8      424    0.002743    1.731533
    36        8      432    0.003474    1.759328
    37        8      440    0.004401    1.794535
    38        8      448    0.005575    1.839131
    39        8      456    0.007061    1.895620
    40        8      464    0.008944    1.967172
    41       40      504    0.010341    2.380792
    42        8      512    0.009301    2.455204
    43        8      520    0.007355    2.514042
    44        8      528    0.005815    2.560564
    45        8      536    0.004598    2.597348
    46        8      544    0.003636    2.626432
    47        8      552    0.002875    2.649429
    48       32      584    0.002436    2.727367
    49        8      592    0.001116    2.736299
    50       32      624    0.002436    2.814236
    51        8      632    0.002598    2.835020
    52        8      640    0.002922    2.858396
    53        8      648    0.002310    2.876879
    54        8      656    0.001827    2.891494
    55        8      664    0.001444    2.903049
    56        8      672    0.001142    2.912186
    57        8      680    0.000903    2.919410
    58        8      688    0.000714    2.925122
    59        8      696    0.000565    2.929638
    60        8      704    0.000446    2.933209
    61        8      712    0.000353    2.936033
    62        8      720    0.000279    2.938266
    63        8      728    0.000221    2.940031
    64        8      736    0.000174    2.941427
    65        8      744    0.000138    2.942530
    66       32      776    0.000126    2.946561
    67        8      784    0.000017    2.946699
    68       32      816    0.000126    2.950730
    69        8      824    0.000134    2.951805
    70        8      832    0.000170    2.953167
    71        8      840    0.000216    2.954891
    72        8      848    0.000273    2.957076
    73        8      856    0.000346    2.959843
    74        8      864    0.000438    2.963348
    75        8      872    0.000555    2.967788
    76        8      880    0.000703    2.973412
    77        8      888    0.000890    2.980536
    78        8      896    0.001128    2.989559
    79        8      904    0.001429    3.000988
    80        8      912    0.001810    3.015465
    81        8      920    0.002292    3.033803
    82        8      928    0.002903    3.057030
    83        8      936    0.003678    3.086452
    84        8      944    0.004658    3.123720
    85        8      952    0.005901    3.170925
    86        8      960    0.007474    3.230719
    87        8      968    0.009467    3.306458
    88        8      976    0.011992    3.402393
    89       64     1040    0.012467    4.200265
    90       64     1104    0.012467    4.998138
    91       64     1168    0.012467    5.796010
    92       64     1232    0.012467    6.593882
    93       64     1296    0.012467    7.391755
    94       64     1360    0.012467    8.189627
    95       64     1424    0.012467    8.987499
    96       64     1488    0.012467    9.785372
    97       56     1544    0.012467   10.483510
    98        8     1552    0.002061   10.500000

 Energy independent setup Fri Jan 26 01:38:33 2001
 delt cpu =    66.9  tot cpu =    66.9  tot wall =   104.0

 Compute solution for E =   30.0000000000 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 = -0.59147016E+01
 i =  2  lval =   2  stpote = -0.77111833E-05
 i =  3  lval =   3  stpote =  0.20055710E+01
 i =  4  lval =   3  stpote = -0.34738997E+01
Asymptotic region to R =       134.6133  in     44 regions
Iter =   1 c.s. =      1.49169434 (a.u)  rmsk=     0.27654188
Iter =   2 c.s. =      1.71141301 (a.u)  rmsk=     0.17202083
Iter =   3 c.s. =      1.71179684 (a.u)  rmsk=     0.00030551
Iter =   4 c.s. =      1.71179622 (a.u)  rmsk=     0.00000059
Iter =   5 c.s. =      1.71179622 (a.u)  rmsk=     0.00000000
Iter =   6 c.s. =      1.71179622 (a.u)  rmsk=     0.00000000
     REAL PART -  Final k matrix
     ROW  1
  0.30675219E+01-0.41230668E+00 0.13235429E+00-0.33028215E-01-0.10114652E-01
  0.36016239E-02-0.16033534E-02
     ROW  2
 -0.41230665E+00 0.20490110E+00-0.31140809E-01 0.11597614E-01 0.44366668E-02
 -0.93728036E-03 0.29601362E-03
     ROW  3
  0.13235427E+00-0.31140808E-01 0.10298166E+00-0.24440561E-02-0.27620816E-02
  0.13604288E-02-0.94586435E-04
     ROW  4
 -0.33028210E-01 0.11597614E-01-0.24440561E-02 0.57564516E-01 0.92651060E-04
 -0.53424855E-03 0.18736397E-02
     ROW  5
 -0.10114650E-01 0.44366665E-02-0.27620815E-02 0.92651051E-04 0.35415027E-01
  0.10827963E-02-0.92791198E-03
     ROW  6
  0.36016232E-02-0.93728029E-03 0.13604288E-02-0.53424855E-03 0.10827963E-02
  0.16436975E-01-0.14283481E-03
     ROW  7
 -0.16033531E-02 0.29601359E-03-0.94586429E-04 0.18736397E-02-0.92791198E-03
 -0.14283481E-03 0.23437562E-01
 eigenphases
  0.1633912E-01  0.2325901E-01  0.3535666E-01  0.5670820E-01  0.9383451E-01
  0.1490842E+00  0.1261761E+01
 eigenphase sum 0.163634E+01  scattering length=  10.25952
 eps+pi 0.477794E+01  eps+2*pi 0.791953E+01

Iter =   6 c.s. =      1.71179622 (a.u)  rmsk=     0.00000000
 End of this energy Fri Jan 26 02:57:20 2001
 delt cpu =  3689.0  tot cpu =  3755.9  tot wall =  4831.0
Fri Jan 26 02:57:20 CST 2001
3599.845u 196.728s 1:21:16.10 77.8% 0+0k 149420+579io 86pf+0w
Fri Jan 26 02:57:21 CST 2001
12707.923u 640.585s 4:38:31.91 79.8% 0+0k 450464+2807io 562pf+0w