----------------------------------------------------------------------
ePolyScat Version E2
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
http://www.chem.tamu.edu/rgroup/lucchese/ePolyScat.E2.manual/manual.html
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2009-03-13  12:00:25.000 (GMT -0500)
Using    16 processors

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for test26
#
# electron scattering from C60
#
 LMax   25
 EMax   50.0
 EngForm
  0 0
 FegeEng 7.6      # IP
 VCorr 'PZ'
 LMaxK   6
 ScatContSym 'AG'
#
 Convert '/scratch/rrl581a/ePolyScat.E2/tests/test26.g03' 'g03'
 GetBlms
 ExpOrb
 GetPot
 Scat 1.0
+ End of input reached
+ Data Record LMax - 25
+ Data Record EMax - 50.0
+ Data Record EngForm - 0 0
+ Data Record FegeEng - 7.6
+ Data Record VCorr - 'PZ'
+ Data Record LMaxK - 6
+ Data Record ScatContSym - 'AG'

+ Command Convert
+ '/scratch/rrl581a/ePolyScat.E2/tests/test26.g03' 'g03'

----------------------------------------------------------------------
g03cnv - read input from G03 output
----------------------------------------------------------------------

Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to   180  number already selected     0
Number of orbitals selected is   180
Highest orbital read in is =  180
Time Now =         0.1679  Delta time =         0.1679 End g03cnv

Atoms found   60  Coordinates in Angstroms
Z =  6 ZS =  6 r =   0.0000000000   0.6955000000   3.4795800000
Z =  6 ZS =  6 r =   0.0000000000  -0.6955000000   3.4795800000
Z =  6 ZS =  6 r =  -1.1771200000   1.4230000000   3.0299600000
Z =  6 ZS =  6 r =  -1.1771200000  -1.4230000000   3.0299600000
Z =  6 ZS =  6 r =   1.1771200000   1.4230000000   3.0299600000
Z =  6 ZS =  6 r =   1.1771200000  -1.4230000000   3.0299600000
Z =  6 ZS =  6 r =  -2.3024600000   0.7275000000   2.6001200000
Z =  6 ZS =  6 r =  -2.3024600000  -0.7275000000   2.6001200000
Z =  6 ZS =  6 r =   2.3024600000   0.7275000000   2.6001200000
Z =  6 ZS =  6 r =   2.3024600000  -0.7275000000   2.6001200000
Z =  6 ZS =  6 r =  -0.7275000000   2.6001200000   2.3024600000
Z =  6 ZS =  6 r =  -0.7275000000  -2.6001200000   2.3024600000
Z =  6 ZS =  6 r =   0.7275000000   2.6001200000   2.3024600000
Z =  6 ZS =  6 r =   0.7275000000  -2.6001200000   2.3024600000
Z =  6 ZS =  6 r =  -3.0299600000   1.1771200000   1.4230000000
Z =  6 ZS =  6 r =  -3.0299600000  -1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   3.0299600000   1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   3.0299600000  -1.1771200000   1.4230000000
Z =  6 ZS =  6 r =   1.4230000000   3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000   3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000  -3.0299600000   1.1771200000
Z =  6 ZS =  6 r =   1.4230000000  -3.0299600000   1.1771200000
Z =  6 ZS =  6 r =  -2.6001200000   2.3024600000   0.7275000000
Z =  6 ZS =  6 r =  -2.6001200000  -2.3024600000   0.7275000000
Z =  6 ZS =  6 r =   2.6001200000   2.3024600000   0.7275000000
Z =  6 ZS =  6 r =   2.6001200000  -2.3024600000   0.7275000000
Z =  6 ZS =  6 r =  -3.4795800000   0.0000000000   0.6955000000
Z =  6 ZS =  6 r =   3.4795800000   0.0000000000   0.6955000000
Z =  6 ZS =  6 r =  -0.6955000000   3.4795800000   0.0000000000
Z =  6 ZS =  6 r =  -0.6955000000  -3.4795800000   0.0000000000
Z =  6 ZS =  6 r =   0.6955000000   3.4795800000   0.0000000000
Z =  6 ZS =  6 r =   0.6955000000  -3.4795800000   0.0000000000
Z =  6 ZS =  6 r =  -3.4795800000   0.0000000000  -0.6955000000
Z =  6 ZS =  6 r =   3.4795800000   0.0000000000  -0.6955000000
Z =  6 ZS =  6 r =  -2.6001200000   2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =  -2.6001200000  -2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =   2.6001200000   2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =   2.6001200000  -2.3024600000  -0.7275000000
Z =  6 ZS =  6 r =  -1.4230000000   3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =  -1.4230000000  -3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =   1.4230000000   3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =   1.4230000000  -3.0299600000  -1.1771200000
Z =  6 ZS =  6 r =  -3.0299600000   1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =  -3.0299600000  -1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =   3.0299600000   1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =   3.0299600000  -1.1771200000  -1.4230000000
Z =  6 ZS =  6 r =  -0.7275000000   2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =  -0.7275000000  -2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =   0.7275000000   2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =   0.7275000000  -2.6001200000  -2.3024600000
Z =  6 ZS =  6 r =  -2.3024600000   0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =  -2.3024600000  -0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =   2.3024600000   0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =   2.3024600000  -0.7275000000  -2.6001200000
Z =  6 ZS =  6 r =  -1.1771200000   1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =  -1.1771200000  -1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   1.1771200000   1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   1.1771200000  -1.4230000000  -3.0299600000
Z =  6 ZS =  6 r =   0.0000000000   0.6955000000  -3.4795800000
Z =  6 ZS =  6 r =   0.0000000000  -0.6955000000  -3.4795800000
Maximum distance from expansion center is    3.5484084201

+ Command GetBlms
+

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  Ih
Reduce angular grid using nthd =  2  nphid =  4
Found point group for abelian subgroup D2h
Time Now =         0.7153  Delta time =         0.5474 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2  0.00000  0.19600  0.98060   6  6.70552   6  6.70552
  3  0.00000 -0.19600  0.98060   6  6.70552   6  6.70552
  4 -0.33173  0.40102  0.85389   6  6.70552   6  6.70552
  5 -0.33173 -0.40102  0.85389   6  6.70552   6  6.70552
  6  0.33173  0.40102  0.85389   6  6.70552   6  6.70552
  7  0.33173 -0.40102  0.85389   6  6.70552   6  6.70552
  8 -0.64887  0.20502  0.73276   6  6.70552   6  6.70552
  9 -0.64887 -0.20502  0.73276   6  6.70552   6  6.70552
 10  0.64887  0.20502  0.73276   6  6.70552   6  6.70552
 11  0.64887 -0.20502  0.73276   6  6.70552   6  6.70552
 12 -0.20502  0.73276  0.64887   6  6.70552   6  6.70552
 13 -0.20502 -0.73276  0.64887   6  6.70552   6  6.70552
 14  0.20502  0.73276  0.64887   6  6.70552   6  6.70552
 15  0.20502 -0.73276  0.64887   6  6.70552   6  6.70552
 16 -0.85389  0.33173  0.40102   6  6.70552   6  6.70552
 17 -0.85389 -0.33173  0.40102   6  6.70552   6  6.70552
 18  0.85389  0.33173  0.40102   6  6.70552   6  6.70552
 19  0.85389 -0.33173  0.40102   6  6.70552   6  6.70552
 20  0.40102  0.85389  0.33173   6  6.70552   6  6.70552
 21 -0.40102  0.85389  0.33173   6  6.70552   6  6.70552
 22 -0.40102 -0.85389  0.33173   6  6.70552   6  6.70552
 23  0.40102 -0.85389  0.33173   6  6.70552   6  6.70552
 24 -0.73276  0.64887  0.20502   6  6.70552   6  6.70552
 25 -0.73276 -0.64887  0.20502   6  6.70552   6  6.70552
 26  0.73276  0.64887  0.20502   6  6.70552   6  6.70552
 27  0.73276 -0.64887  0.20502   6  6.70552   6  6.70552
 28 -0.98060  0.00000  0.19600   6  6.70552   6  6.70552
 29  0.98060  0.00000  0.19600   6  6.70552   6  6.70552
 30 -0.19600  0.98060  0.00000   6  6.70552   6  6.70552
 31 -0.19600 -0.98060  0.00000   6  6.70552   6  6.70552
List of corresponding x axes
  N  Vector
  1  1.00000 -0.00000 -0.00000
  2  1.00000 -0.00000 -0.00000
  3  1.00000  0.00000 -0.00000
  4  0.94337  0.14102  0.30027
  5  0.94337 -0.14102  0.30027
  6  0.94337 -0.14102 -0.30027
  7  0.94337  0.14102 -0.30027
  8  0.76090  0.17484  0.62487
  9  0.76090 -0.17484  0.62487
 10  0.76090 -0.17484 -0.62487
 11  0.76090  0.17484 -0.62487
 12  0.97876  0.15349  0.13592
 13  0.97876 -0.15349  0.13592
 14  0.97876 -0.15349 -0.13592
 15  0.97876  0.15349 -0.13592
 16  0.52045  0.54427  0.65796
 17  0.52045 -0.54427  0.65796
 18  0.52045 -0.54427 -0.65796
 19  0.52045  0.54427 -0.65796
 20  0.91607 -0.37381 -0.14522
 21  0.91607  0.37381  0.14522
 22  0.91607 -0.37381  0.14522
 23  0.91607  0.37381 -0.14522
 24  0.68049  0.69871  0.22077
 25  0.68049 -0.69871  0.22077
 26  0.68049 -0.69871 -0.22077
 27  0.68049  0.69871 -0.22077
 28  0.19600  0.00000  0.98060
 29  0.19600 -0.00000 -0.98060
 30  0.98060  0.19600  0.00000
 31  0.98060 -0.19600  0.00000
Computed default value of LMaxA =   20
Determineing angular grid in GetAxMax  LMax =   25  LMaxA =   20  LMaxAb =   50
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    16  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    17  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    18  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    19  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    20  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    21  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    22  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    23  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    24  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    25  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    26  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    27  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    28  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    29  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    30  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
For axis    31  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    16  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    17  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    18  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    19  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    20  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    21  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    22  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    23  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    24  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    25  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    26  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    27  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    28  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    29  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    30  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis    31  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Ih
LMax = =   25
 The dimension of each irreducable representation is
    AG    (  1)    T1G   (  3)    T2G   (  3)    GG    (  4)    HG    (  5)
    AU    (  1)    T1U   (  3)    T2U   (  3)    GU    (  4)    HU    (  5)
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
    18    29    30     2     5     4     3
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1          9       1  1  1  1  1  1  1
 T1G       1         2         13      -1 -1  1  1 -1 -1  1
 T1G       2         3         13      -1  1 -1  1 -1  1 -1
 T1G       3         4         13       1 -1 -1  1  1 -1 -1
 T2G       1         5         13      -1 -1  1  1 -1 -1  1
 T2G       2         6         13      -1  1 -1  1 -1  1 -1
 T2G       3         7         13       1 -1 -1  1  1 -1 -1
 GG        1         8         22      -1 -1  1  1 -1 -1  1
 GG        2         9         22      -1  1 -1  1 -1  1 -1
 GG        3        10         22       1 -1 -1  1  1 -1 -1
 GG        4        11         22       1  1  1  1  1  1  1
 HG        1        12         30      -1 -1  1  1 -1 -1  1
 HG        2        13         30      -1  1 -1  1 -1  1 -1
 HG        3        14         30       1 -1 -1  1  1 -1 -1
 HG        4        15         30       1  1  1  1  1  1  1
 HG        5        16         30       1  1  1  1  1  1  1
 AU        1        17          3       1  1  1 -1 -1 -1 -1
 T1U       1        18         21      -1 -1  1 -1  1  1 -1
 T1U       2        19         21      -1  1 -1 -1  1 -1  1
 T1U       3        20         21       1 -1 -1 -1 -1  1  1
 T2U       1        21         21      -1 -1  1 -1  1  1 -1
 T2U       2        22         21      -1  1 -1 -1  1 -1  1
 T2U       3        23         21       1 -1 -1 -1 -1  1  1
 GU        1        24         23      -1 -1  1 -1  1  1 -1
 GU        2        25         23      -1  1 -1 -1  1 -1  1
 GU        3        26         23       1 -1 -1 -1 -1  1  1
 GU        4        27         23       1  1  1 -1 -1 -1 -1
 HU        1        28         26      -1 -1  1 -1  1  1 -1
 HU        2        29         26      -1  1 -1 -1  1 -1  1
 HU        3        30         26       1 -1 -1 -1 -1  1  1
 HU        4        31         26       1  1  1 -1 -1 -1 -1
 HU        5        32         26       1  1  1 -1 -1 -1 -1
Time Now =        17.5816  Delta time =        16.8663 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AG    1    0(   1)    1(   1)    2(   1)    3(   1)    4(   1)    5(   1)    6(   2)    7(   2)    8(   2)    9(   2)
          10(   3)   11(   3)   12(   4)   13(   4)   14(   4)   15(   4)   16(   5)   17(   5)   18(   6)   19(   6)
          20(   7)
T1G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)
T1G   2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)
T1G   3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   1)    7(   1)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   6)   17(   6)   18(   7)   19(   7)
          20(   9)
T2G   1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)
T2G   2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)
T2G   3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   1)    9(   1)
          10(   2)   11(   2)   12(   3)   13(   3)   14(   4)   15(   4)   16(   5)   17(   5)   18(   7)   19(   7)
          20(   9)
GG    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)
GG    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)
GG    3    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)
GG    4    0(   0)    1(   0)    2(   0)    3(   0)    4(   1)    5(   1)    6(   2)    7(   2)    8(   3)    9(   3)
          10(   4)   11(   4)   12(   6)   13(   6)   14(   8)   15(   8)   16(  10)   17(  10)   18(  13)   19(  13)
          20(  15)
HG    1    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)
HG    2    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)
HG    3    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)
HG    4    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)
HG    5    0(   0)    1(   0)    2(   1)    3(   1)    4(   2)    5(   2)    6(   3)    7(   3)    8(   5)    9(   5)
          10(   7)   11(   7)   12(   9)   13(   9)   14(  12)   15(  12)   16(  15)   17(  15)   18(  18)   19(  18)
          20(  22)
AU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   0)    6(   0)    7(   0)    8(   0)    9(   0)
          10(   0)   11(   0)   12(   0)   13(   0)   14(   0)   15(   1)   16(   1)   17(   1)   18(   1)   19(   1)
          20(   1)
T1U   1    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
T1U   2    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
T1U   3    0(   0)    1(   1)    2(   1)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   6)   12(   6)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
T2U   1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
T2U   2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
T2U   3    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   2)    6(   2)    7(   3)    8(   3)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  13)
          20(  13)
GU    1    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)
GU    2    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)
GU    3    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)
GU    4    0(   0)    1(   0)    2(   0)    3(   1)    4(   1)    5(   1)    6(   1)    7(   2)    8(   2)    9(   4)
          10(   4)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  11)   18(  11)   19(  14)
          20(  14)
HU    1    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)
HU    2    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)
HU    3    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)
HU    4    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)
HU    5    0(   0)    1(   0)    2(   0)    3(   0)    4(   0)    5(   1)    6(   1)    7(   2)    8(   2)    9(   3)
          10(   3)   11(   5)   12(   5)   13(   7)   14(   7)   15(   9)   16(   9)   17(  12)   18(  12)   19(  15)
          20(  15)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is D2h
LMax = =   50
 The dimension of each irreducable representation is
    AG    (  1)    B1G   (  1)    B2G   (  1)    B3G   (  1)    AU    (  1)
    B1U   (  1)    B2U   (  1)    B3U   (  1)
Abelian axes
    1       1.000000       0.000000      -0.000000
    2      -0.000000       1.000000      -0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000       1.000000 ang =  1  2 type = 2 axis = 3
  3      -0.000000       1.000000      -0.000000 ang =  1  2 type = 2 axis = 2
  4       1.000000       0.000000      -0.000000 ang =  1  2 type = 2 axis = 1
  5       0.000000       0.000000       1.000000 ang =  1  2 type = 3 axis = 3
  6       0.000000       0.000000       1.000000 ang =  0  1 type = 1 axis = 3
  7      -0.000000       1.000000      -0.000000 ang =  0  1 type = 1 axis = 2
  8       1.000000       0.000000      -0.000000 ang =  0  1 type = 1 axis = 1
irep =    1  sym =AG    1  eigs =   1   1   1   1   1   1   1   1
irep =    2  sym =B1G   1  eigs =   1   1  -1  -1   1   1  -1  -1
irep =    3  sym =B2G   1  eigs =   1  -1   1  -1   1  -1   1  -1
irep =    4  sym =B3G   1  eigs =   1  -1  -1   1   1  -1  -1   1
irep =    5  sym =AU    1  eigs =   1   1   1   1  -1  -1  -1  -1
irep =    6  sym =B1U   1  eigs =   1   1  -1  -1  -1  -1   1   1
irep =    7  sym =B2U   1  eigs =   1  -1   1  -1  -1   1  -1   1
irep =    8  sym =B3U   1  eigs =   1  -1  -1   1  -1   1   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    7
 The operations are -
     2     3     4     5     6     7     8
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AG        1         1        351       1  1  1  1  1  1  1
 B1G       1         2        325       1 -1 -1  1  1 -1 -1
 B2G       1         3        325      -1  1 -1  1 -1  1 -1
 B3G       1         4        325      -1 -1  1  1 -1 -1  1
 AU        1         5        300       1  1  1 -1 -1 -1 -1
 B1U       1         6        325       1 -1 -1 -1 -1  1  1
 B2U       1         7        325      -1  1 -1 -1  1 -1  1
 B3U       1         8        325      -1 -1  1 -1  1  1 -1
Time Now =        19.6543  Delta time =         2.0727 End SymGen

+ Command ExpOrb
+
In GetRMax, RMaxEps =  0.10000000E-05  RMax =    8.6576686280 Angs

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

Maximum R in the grid (RMax) =     8.65767 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =   8.65767 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     3.54841 Angs  Alpha Max = 0.10800E+05

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.12365E-01     0.09892
    2    8    16    0.17173E-01     0.23630
    3    8    24    0.18151E-01     0.38151
    4    8    32    0.17756E-01     0.52356
    5    8    40    0.17361E-01     0.66245
    6    8    48    0.16963E-01     0.79815
    7    8    56    0.16565E-01     0.93067
    8    8    64    0.16165E-01     1.05999
    9    8    72    0.15764E-01     1.18610
   10    8    80    0.15362E-01     1.30900
   11    8    88    0.14958E-01     1.42866
   12    8    96    0.14553E-01     1.54509
   13    8   104    0.14147E-01     1.65826
   14    8   112    0.13740E-01     1.76819
   15    8   120    0.13332E-01     1.87484
   16    8   128    0.12923E-01     1.97823
   17    8   136    0.12513E-01     2.07834
   18    8   144    0.12102E-01     2.17516
   19    8   152    0.11691E-01     2.26868
   20    8   160    0.11278E-01     2.35890
   21    8   168    0.10865E-01     2.44582
   22    8   176    0.10451E-01     2.52943
   23    8   184    0.10036E-01     2.60972
   24    8   192    0.96210E-02     2.68669
   25    8   200    0.92054E-02     2.76033
   26    8   208    0.87893E-02     2.83064
   27    8   216    0.83729E-02     2.89763
   28    8   224    0.79563E-02     2.96128
   29   64   288    0.75592E-02     3.44506
   30    8   296    0.47068E-02     3.48272
   31    8   304    0.29918E-02     3.50665
   32    8   312    0.19017E-02     3.52187
   33    8   320    0.12088E-02     3.53154
   34    8   328    0.77343E-03     3.53772
   35    8   336    0.58269E-03     3.54239
   36    8   344    0.51604E-03     3.54651
   37    8   352    0.23663E-03     3.54841
   38    8   360    0.50920E-03     3.55248
   39    8   368    0.54286E-03     3.55682
   40    8   376    0.66917E-03     3.56218
   41    8   384    0.10153E-02     3.57030
   42    8   392    0.16142E-02     3.58321
   43    8   400    0.25663E-02     3.60374
   44    8   408    0.40801E-02     3.63638
   45    8   416    0.64868E-02     3.68828
   46   56   472    0.75592E-02     4.11159
   47    8   480    0.77964E-02     4.17396
   48    8   488    0.82131E-02     4.23967
   49    8   496    0.86296E-02     4.30871
   50    8   504    0.90458E-02     4.38107
   51    8   512    0.94616E-02     4.45676
   52    8   520    0.98769E-02     4.53578
   53    8   528    0.10292E-01     4.61811
   54    8   536    0.10706E-01     4.70376
   55    8   544    0.11120E-01     4.79272
   56    8   552    0.11532E-01     4.88498
   57    8   560    0.11944E-01     4.98053
   58    8   568    0.12356E-01     5.07938
   59    8   576    0.12766E-01     5.18151
   60    8   584    0.13175E-01     5.28691
   61    8   592    0.13584E-01     5.39558
   62    8   600    0.13991E-01     5.50751
   63    8   608    0.14398E-01     5.62269
   64    8   616    0.14803E-01     5.74111
   65    8   624    0.15207E-01     5.86277
   66    8   632    0.15610E-01     5.98765
   67    8   640    0.16011E-01     6.11574
   68    8   648    0.16412E-01     6.24703
   69    8   656    0.16811E-01     6.38151
   70    8   664    0.17208E-01     6.51918
   71    8   672    0.17605E-01     6.66002
   72    8   680    0.17999E-01     6.80401
   73    8   688    0.18393E-01     6.95116
   74    8   696    0.18785E-01     7.10144
   75    8   704    0.19175E-01     7.25484
   76    8   712    0.19564E-01     7.41135
   77    8   720    0.19952E-01     7.57097
   78    8   728    0.20337E-01     7.73367
   79    8   736    0.20722E-01     7.89944
   80    8   744    0.21104E-01     8.06827
   81    8   752    0.21485E-01     8.24016
   82    8   760    0.21864E-01     8.41507
   83    8   768    0.22242E-01     8.59300
   84    8   776    0.80830E-02     8.65767
Time Now =        22.3252  Delta time =         2.6709 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   25
Maximum scattering m (mmaxs) =   25
Maximum numerical integration l (lmaxi) =   50
Maximum numerical integration m (mmaxi) =   50
Maximum l to include in the asymptotic region (lmasym) =   20
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   20
 Actual value of lmasym found =     20
Number of regions of the same l expansion (NAngReg) =    4
Angular regions
    1 L =    2  from (    1)         0.01236  to (    7)         0.08655
    2 L =   20  from (    8)         0.09892  to (  167)         2.43496
    3 L =   25  from (  168)         2.44582  to (  576)         5.18151
    4 L =   20  from (  577)         5.19468  to (  776)         8.65767
Angular regions for computing spherical harmonics
    1 lval =   20
    2 lval =   25
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =      72
Proc id =    1  Last grid point =     128
Proc id =    2  Last grid point =     184
Proc id =    3  Last grid point =     224
Proc id =    4  Last grid point =     264
Proc id =    5  Last grid point =     304
Proc id =    6  Last grid point =     352
Proc id =    7  Last grid point =     392
Proc id =    8  Last grid point =     432
Proc id =    9  Last grid point =     472
Proc id =   10  Last grid point =     512
Proc id =   11  Last grid point =     560
Proc id =   12  Last grid point =     608
Proc id =   13  Last grid point =     664
Proc id =   14  Last grid point =     720
Proc id =   15  Last grid point =     776
Time Now =        23.6367  Delta time =         1.3115 End AngGCt

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


 R of maximum density
     1  T2G   1 at max irg =   44  r =   3.54841
     2  T2G   2 at max irg =   44  r =   3.54841
     3  T2G   3 at max irg =   44  r =   3.54841
     4  HU    1 at max irg =   44  r =   3.54841
     5  HU    2 at max irg =   44  r =   3.54841
     6  HU    3 at max irg =   44  r =   3.54841
     7  HU    4 at max irg =   44  r =   3.54841
     8  HU    5 at max irg =   44  r =   3.54841
     9  GU    1 at max irg =   44  r =   3.54841
    10  GU    2 at max irg =   44  r =   3.54841
    11  GU    3 at max irg =   44  r =   3.54841
    12  GU    4 at max irg =   44  r =   3.54841
    13  T1G   1 at max irg =   44  r =   3.54841
    14  T1G   2 at max irg =   44  r =   3.54841
    15  T1G   3 at max irg =   44  r =   3.54841
    16  GG    1 at max irg =   44  r =   3.54841
    17  GG    2 at max irg =   44  r =   3.54841
    18  GG    3 at max irg =   44  r =   3.54841
    19  GG    4 at max irg =   44  r =   3.54841
    20  HG    1 at max irg =   44  r =   3.54841
    21  HG    2 at max irg =   44  r =   3.54841
    22  HG    3 at max irg =   44  r =   3.54841
    23  HG    4 at max irg =   44  r =   3.54841
    24  HG    5 at max irg =   44  r =   3.54841
    25  HU    1 at max irg =   44  r =   3.54841
    26  HU    2 at max irg =   44  r =   3.54841
    27  HU    3 at max irg =   44  r =   3.54841
    28  HU    4 at max irg =   44  r =   3.54841
    29  HU    5 at max irg =   44  r =   3.54841
    30  T1U   1 at max irg =   44  r =   3.54841
    31  T1U   2 at max irg =   44  r =   3.54841
    32  T1U   3 at max irg =   44  r =   3.54841
    33  T2U   1 at max irg =   44  r =   3.54841
    34  T2U   2 at max irg =   44  r =   3.54841
    35  T2U   3 at max irg =   44  r =   3.54841
    36  GG    1 at max irg =   44  r =   3.54841
    37  GG    2 at max irg =   44  r =   3.54841
    38  GG    3 at max irg =   44  r =   3.54841
    39  GG    4 at max irg =   44  r =   3.54841
    40  HG    1 at max irg =   44  r =   3.54841
    41  HG    2 at max irg =   44  r =   3.54841
    42  HG    3 at max irg =   44  r =   3.54841
    43  HG    4 at max irg =   44  r =   3.54841
    44  HG    5 at max irg =   44  r =   3.54841
    45  GU    1 at max irg =   44  r =   3.54841
    46  GU    2 at max irg =   44  r =   3.54841
    47  GU    3 at max irg =   44  r =   3.54841
    48  GU    4 at max irg =   44  r =   3.54841
    49  T2U   1 at max irg =   44  r =   3.54841
    50  T2U   2 at max irg =   44  r =   3.54841
    51  T2U   3 at max irg =   44  r =   3.54841
    52  HG    1 at max irg =   44  r =   3.54841
    53  HG    2 at max irg =   44  r =   3.54841
    54  HG    3 at max irg =   44  r =   3.54841
    55  HG    4 at max irg =   44  r =   3.54841
    56  HG    5 at max irg =   44  r =   3.54841
    57  T1U   1 at max irg =   44  r =   3.54841
    58  T1U   2 at max irg =   44  r =   3.54841
    59  T1U   3 at max irg =   44  r =   3.54841
    60  AG    1 at max irg =   44  r =   3.54841
    61  AG    1 at max irg =   42  r =   3.54239
    62  T1U   1 at max irg =   43  r =   3.54651
    63  T1U   2 at max irg =   43  r =   3.54651
    64  T1U   3 at max irg =   43  r =   3.54651
    65  HG    1 at max irg =   43  r =   3.54651
    66  HG    2 at max irg =   43  r =   3.54651
    67  HG    3 at max irg =   43  r =   3.54651
    68  HG    4 at max irg =   43  r =   3.54651
    69  HG    5 at max irg =   43  r =   3.54651
    70  T2U   1 at max irg =   43  r =   3.54651
    71  T2U   2 at max irg =   43  r =   3.54651
    72  T2U   3 at max irg =   43  r =   3.54651
    73  GU    1 at max irg =   43  r =   3.54651
    74  GU    2 at max irg =   43  r =   3.54651
    75  GU    3 at max irg =   43  r =   3.54651
    76  GU    4 at max irg =   43  r =   3.54651
    77  HG    1 at max irg =   44  r =   3.54841
    78  HG    2 at max irg =   44  r =   3.54841
    79  HG    3 at max irg =   44  r =   3.54841
    80  HG    4 at max irg =   44  r =   3.54841
    81  HG    5 at max irg =   44  r =   3.54841
    82  GG    1 at max irg =   44  r =   3.54841
    83  GG    2 at max irg =   44  r =   3.54841
    84  GG    3 at max irg =   44  r =   3.54841
    85  GG    4 at max irg =   44  r =   3.54841
    86  HU    1 at max irg =   44  r =   3.54841
    87  HU    2 at max irg =   44  r =   3.54841
    88  HU    3 at max irg =   44  r =   3.54841
    89  HU    4 at max irg =   44  r =   3.54841
    90  HU    5 at max irg =   44  r =   3.54841
    91  T1U   1 at max irg =   45  r =   3.55248
    92  T1U   2 at max irg =   45  r =   3.55248
    93  T1U   3 at max irg =   45  r =   3.55248
    94  T2U   1 at max irg =   46  r =   3.55682
    95  T2U   2 at max irg =   46  r =   3.55682
    96  T2U   3 at max irg =   46  r =   3.55682
    97  HG    1 at max irg =   46  r =   3.55682
    98  HG    2 at max irg =   46  r =   3.55682
    99  HG    3 at max irg =   46  r =   3.55682
   100  HG    4 at max irg =   46  r =   3.55682
   101  HG    5 at max irg =   46  r =   3.55682
   102  T1G   1 at max irg =   45  r =   3.55248
   103  T1G   2 at max irg =   45  r =   3.55248
   104  T1G   3 at max irg =   45  r =   3.55248
   105  AG    1 at max irg =   49  r =   3.58321
   106  GG    1 at max irg =   47  r =   3.56218
   107  GG    2 at max irg =   47  r =   3.56218
   108  GG    3 at max irg =   47  r =   3.56218
   109  GG    4 at max irg =   47  r =   3.56218
   110  HU    1 at max irg =   46  r =   3.55682
   111  HU    2 at max irg =   46  r =   3.55682
   112  HU    3 at max irg =   46  r =   3.55682
   113  HU    4 at max irg =   46  r =   3.55682
   114  HU    5 at max irg =   46  r =   3.55682
   115  T1U   1 at max irg =   48  r =   3.57030
   116  T1U   2 at max irg =   48  r =   3.57030
   117  T1U   3 at max irg =   48  r =   3.57030
   118  T2U   1 at max irg =   49  r =   3.58321
   119  T2U   2 at max irg =   49  r =   3.58321
   120  T2U   3 at max irg =   49  r =   3.58321
   121  AG    1 at max irg =   58  r =   4.05112
   122  GU    1 at max irg =   48  r =   3.57030
   123  GU    2 at max irg =   48  r =   3.57030
   124  GU    3 at max irg =   48  r =   3.57030
   125  GU    4 at max irg =   48  r =   3.57030
   126  HG    1 at max irg =   49  r =   3.58321
   127  HG    2 at max irg =   49  r =   3.58321
   128  HG    3 at max irg =   49  r =   3.58321
   129  HG    4 at max irg =   49  r =   3.58321
   130  HG    5 at max irg =   49  r =   3.58321
   131  T1U   1 at max irg =   58  r =   4.05112
   132  T1U   2 at max irg =   58  r =   4.05112
   133  T1U   3 at max irg =   58  r =   4.05112
   134  GG    1 at max irg =   48  r =   3.57030
   135  GG    2 at max irg =   48  r =   3.57030
   136  GG    3 at max irg =   48  r =   3.57030
   137  GG    4 at max irg =   48  r =   3.57030
   138  T2G   1 at max irg =   48  r =   3.57030
   139  T2G   2 at max irg =   48  r =   3.57030
   140  T2G   3 at max irg =   48  r =   3.57030
   141  GU    1 at max irg =   49  r =   3.58321
   142  GU    2 at max irg =   49  r =   3.58321
   143  GU    3 at max irg =   49  r =   3.58321
   144  GU    4 at max irg =   49  r =   3.58321
   145  HG    1 at max irg =   58  r =   4.05112
   146  HG    2 at max irg =   58  r =   4.05112
   147  HG    3 at max irg =   58  r =   4.05112
   148  HG    4 at max irg =   58  r =   4.05112
   149  HG    5 at max irg =   58  r =   4.05112
   150  HG    1 at max irg =   49  r =   3.58321
   151  HG    2 at max irg =   49  r =   3.58321
   152  HG    3 at max irg =   49  r =   3.58321
   153  HG    4 at max irg =   49  r =   3.58321
   154  HG    5 at max irg =   49  r =   3.58321
   155  HU    1 at max irg =   49  r =   3.58321
   156  HU    2 at max irg =   49  r =   3.58321
   157  HU    3 at max irg =   49  r =   3.58321
   158  HU    4 at max irg =   49  r =   3.58321
   159  HU    5 at max irg =   49  r =   3.58321
   160  T2U   1 at max irg =   58  r =   4.05112
   161  T2U   2 at max irg =   58  r =   4.05112
   162  T2U   3 at max irg =   58  r =   4.05112
   163  GU    1 at max irg =   58  r =   4.05112
   164  GU    2 at max irg =   58  r =   4.05112
   165  GU    3 at max irg =   58  r =   4.05112
   166  GU    4 at max irg =   58  r =   4.05112
   167  GG    1 at max irg =   58  r =   4.05112
   168  GG    2 at max irg =   58  r =   4.05112
   169  GG    3 at max irg =   58  r =   4.05112
   170  GG    4 at max irg =   58  r =   4.05112
   171  HG    1 at max irg =   59  r =   4.11159
   172  HG    2 at max irg =   59  r =   4.11159
   173  HG    3 at max irg =   59  r =   4.11159
   174  HG    4 at max irg =   59  r =   4.11159
   175  HG    5 at max irg =   59  r =   4.11159
   176  HU    1 at max irg =   59  r =   4.11159
   177  HU    2 at max irg =   59  r =   4.11159
   178  HU    3 at max irg =   59  r =   4.11159
   179  HU    4 at max irg =   59  r =   4.11159
   180  HU    5 at max irg =   59  r =   4.11159

Rotation coefficients for orbital     1  grp =    1 T2G   1
     1  0.0000000008    2  1.0000000000    3  0.0000000023

Rotation coefficients for orbital     2  grp =    1 T2G   2
     1  0.0000000014    2  0.0000000023    3 -1.0000000000

Rotation coefficients for orbital     3  grp =    1 T2G   3
     1  1.0000000000    2 -0.0000000008    3  0.0000000014

Rotation coefficients for orbital     4  grp =    2 HU    1
     4 -0.0000004550    5  0.0000007322    6  1.0000000000    7  0.0000004866
     8 -0.0000012575

Rotation coefficients for orbital     5  grp =    2 HU    2
     4 -0.0000006761    5 -1.0000000000    6  0.0000007322    7 -0.0000005717
     8 -0.0000007110

Rotation coefficients for orbital     6  grp =    2 HU    3
     4 -1.0000000000    5  0.0000006761    6 -0.0000004550    7  0.0000014602
     8 -0.0000002160

Rotation coefficients for orbital     7  grp =    2 HU    4
     4  0.0000011620    5  0.0000001220    6 -0.0000012471    7  0.6884612492
     8 -0.7252731267

Rotation coefficients for orbital     8  grp =    2 HU    5
     4  0.0000009103    5 -0.0000009041    6  0.0000005128    7  0.7252731267
     8  0.6884612492

Rotation coefficients for orbital     9  grp =    3 GU    1
     9 -0.0000010017   10  1.0000000000   11  0.0000016208   12  0.0000014807

Rotation coefficients for orbital    10  grp =    3 GU    2
     9 -0.0000014879   10  0.0000016208   11 -1.0000000000   12 -0.0000010013

Rotation coefficients for orbital    11  grp =    3 GU    3
     9 -1.0000000000   10 -0.0000010017   11  0.0000014879   12 -0.0000016219

Rotation coefficients for orbital    12  grp =    3 GU    4
     9 -0.0000016219   10 -0.0000014807   11 -0.0000010013   12  1.0000000000

Rotation coefficients for orbital    13  grp =    4 T1G   1
    13 -0.0000002179   14  0.0000001345   15  1.0000000000

Rotation coefficients for orbital    14  grp =    4 T1G   2
    13  1.0000000000   14 -0.0000002055   15  0.0000002179

Rotation coefficients for orbital    15  grp =    4 T1G   3
    13 -0.0000002055   14 -1.0000000000   15  0.0000001345

Rotation coefficients for orbital    16  grp =    5 GG    1
    16 -0.0000007281   17  0.0000011779   18  1.0000000000   19 -0.0000010834

Rotation coefficients for orbital    17  grp =    5 GG    2
    16  0.0000010814   17  1.0000000000   18 -0.0000011779   19 -0.0000007255

Rotation coefficients for orbital    18  grp =    5 GG    3
    16 -1.0000000000   17  0.0000010814   18 -0.0000007281   19  0.0000011811

Rotation coefficients for orbital    19  grp =    5 GG    4
    16 -0.0000011811   17 -0.0000007255   18 -0.0000010834   19 -1.0000000000

Rotation coefficients for orbital    20  grp =    6 HG    1
    20  0.0000001085   21 -0.0000003918   22  1.0000000000   23  0.0000002264
    24 -0.0000001345

Rotation coefficients for orbital    21  grp =    6 HG    2
    20  0.0000002671   21 -0.0000000648   22  0.0000002264   23 -1.0000000000
    24 -0.0000002120

Rotation coefficients for orbital    22  grp =    6 HG    3
    20 -0.0000003054   21 -0.0000003152   22 -0.0000001345   23  0.0000002120
    24 -1.0000000000

Rotation coefficients for orbital    23  grp =    6 HG    4
    20 -0.7183117985   21  0.6957213236   22  0.0000003505   23 -0.0000002370
    24  0.0000000001

Rotation coefficients for orbital    24  grp =    6 HG    5
    20  0.6957213236   21  0.7183117985   22  0.0000002059   23  0.0000001393
    24 -0.0000004389

Rotation coefficients for orbital    25  grp =    7 HU    1
    25 -0.0000001381   26 -1.0000000000   27  0.0000002202   28  0.0000004045
    29  0.0000000100

Rotation coefficients for orbital    26  grp =    7 HU    2
    25 -0.0000002024   26  0.0000002202   27  1.0000000000   28  0.0000001418
    29 -0.0000002342

Rotation coefficients for orbital    27  grp =    7 HU    3
    25  1.0000000000   26 -0.0000001381   27  0.0000002024   28  0.0000002148
    29  0.0000003860

Rotation coefficients for orbital    28  grp =    7 HU    4
    25  0.0000003508   26 -0.0000003750   27  0.0000000368   28 -0.9172119235
    29 -0.3983996578

Rotation coefficients for orbital    29  grp =    7 HU    5
    25  0.0000002685   26  0.0000001520   27 -0.0000002713   28  0.3983996578
    29 -0.9172119235

Rotation coefficients for orbital    30  grp =    8 T1U   1
    30  1.0000000000   31  0.0000001384   32 -0.0000002189

Rotation coefficients for orbital    31  grp =    8 T1U   2
    30 -0.0000002189   31  0.0000002016   32 -1.0000000000

Rotation coefficients for orbital    32  grp =    8 T1U   3
    30  0.0000001384   31 -1.0000000000   32 -0.0000002016

Rotation coefficients for orbital    33  grp =    9 T2U   1
    33  1.0000000000   34  0.0000000017   35 -0.0000000003

Rotation coefficients for orbital    34  grp =    9 T2U   2
    33  0.0000000003   34  0.0000000057   35  1.0000000000

Rotation coefficients for orbital    35  grp =    9 T2U   3
    33 -0.0000000017   34  1.0000000000   35 -0.0000000057

Rotation coefficients for orbital    36  grp =   10 GG    1
    36 -0.0000013848   37 -1.0000000000   38 -0.0000015175   39  0.0000009333

Rotation coefficients for orbital    37  grp =   10 GG    2
    36 -0.0000009416   37  0.0000015175   38 -1.0000000000   39 -0.0000013898

Rotation coefficients for orbital    38  grp =   10 GG    3
    36  0.0000015072   37  0.0000009333   38 -0.0000013898   39  1.0000000000

Rotation coefficients for orbital    39  grp =   10 GG    4
    36 -1.0000000000   37  0.0000013848   38  0.0000009416   39  0.0000015072

Rotation coefficients for orbital    40  grp =   11 HG    1
    40  1.0000000000   41 -0.0000001146   42  0.0000000712   43 -0.0000000417
    44  0.0000002124

Rotation coefficients for orbital    41  grp =   11 HG    2
    40 -0.0000001146   41 -1.0000000000   42  0.0000000982   43 -0.0000001366
    44  0.0000000520

Rotation coefficients for orbital    42  grp =   11 HG    3
    40  0.0000000712   41 -0.0000000982   42 -1.0000000000   43  0.0000001795
    44  0.0000001464

Rotation coefficients for orbital    43  grp =   11 HG    4
    40 -0.0000001918   41  0.0000001261   42  0.0000000019   43 -0.6256233279
    44  0.7801252794

Rotation coefficients for orbital    44  grp =   11 HG    5
    40 -0.0000001004   41 -0.0000000741   42  0.0000002317   43  0.7801252794
    44  0.6256233279

Rotation coefficients for orbital    45  grp =   12 GU    1
    45 -0.0000008050   46  1.0000000000   47  0.0000004960   48  0.0000007301

Rotation coefficients for orbital    46  grp =   12 GU    2
    45 -1.0000000000   46 -0.0000008050   47  0.0000007449   48 -0.0000004961

Rotation coefficients for orbital    47  grp =   12 GU    3
    45 -0.0000007449   46  0.0000004960   47 -1.0000000000   48 -0.0000008056

Rotation coefficients for orbital    48  grp =   12 GU    4
    45  0.0000004961   46  0.0000007301   47  0.0000008056   48 -1.0000000000

Rotation coefficients for orbital    49  grp =   13 T2U   1
    49 -0.0000000008   50  0.0000000006   51 -1.0000000000

Rotation coefficients for orbital    50  grp =   13 T2U   2
    49 -0.0000000032   50  1.0000000000   51  0.0000000006

Rotation coefficients for orbital    51  grp =   13 T2U   3
    49  1.0000000000   50  0.0000000032   51 -0.0000000008

Rotation coefficients for orbital    52  grp =   14 HG    1
    52 -0.0000005000   53  0.0000006362   54 -0.0000002737   55  0.0000004429
    56  1.0000000000

Rotation coefficients for orbital    53  grp =   14 HG    2
    52 -0.0000005418   53 -0.0000000777   54 -0.0000004046   55 -1.0000000000
    56  0.0000004429

Rotation coefficients for orbital    54  grp =   14 HG    3
    52  0.0000003294   53  0.0000008222   54 -1.0000000000   55  0.0000004046
    56 -0.0000002737

Rotation coefficients for orbital    55  grp =   14 HG    4
    52  0.9282578574   53 -0.3719372933   54 -0.0000000000   55 -0.0000004741
    56  0.0000007008

Rotation coefficients for orbital    56  grp =   14 HG    5
    52 -0.3719372933   53 -0.9282578574   54 -0.0000008857   55  0.0000002737
    56  0.0000004046

Rotation coefficients for orbital    57  grp =   15 T1U   1
    57  0.0000037559   58  1.0000000000   59 -0.0000023283

Rotation coefficients for orbital    58  grp =   15 T1U   2
    57 -1.0000000000   58  0.0000037559   59 -0.0000034466

Rotation coefficients for orbital    59  grp =   15 T1U   3
    57  0.0000034466   58 -0.0000023283   59 -1.0000000000

Rotation coefficients for orbital    60  grp =   16 AG    1
    60  1.0000000000

Rotation coefficients for orbital    61  grp =   17 AG    1
    61  1.0000000000

Rotation coefficients for orbital    62  grp =   18 T1U   1
    62  0.0000004429   63 -1.0000000000   64 -0.0000002737

Rotation coefficients for orbital    63  grp =   18 T1U   2
    62  1.0000000000   63  0.0000004429   64 -0.0000004046

Rotation coefficients for orbital    64  grp =   18 T1U   3
    62  0.0000004046   63 -0.0000002737   64  1.0000000000

Rotation coefficients for orbital    65  grp =   19 HG    1
    65  1.0000000000   66 -0.0000002737   67  0.0000004429   68 -0.0000001353
    69 -0.0000007978

Rotation coefficients for orbital    66  grp =   19 HG    2
    65  0.0000004429   66 -0.0000004046   67 -1.0000000000   68  0.0000004216
    69 -0.0000003491

Rotation coefficients for orbital    67  grp =   19 HG    3
    65 -0.0000002737   66 -1.0000000000   67  0.0000004046   68 -0.0000008303
    69 -0.0000003083

Rotation coefficients for orbital    68  grp =   19 HG    4
    65  0.0000007008   66 -0.0000000000   67 -0.0000004741   68 -0.3481037804
    69  0.9374560033

Rotation coefficients for orbital    69  grp =   19 HG    5
    65  0.0000004046   66 -0.0000008857   67  0.0000002737   68  0.9374560033
    69  0.3481037804

Rotation coefficients for orbital    70  grp =   20 T2U   1
    70 -0.0000000003   71 -1.0000000000   72  0.0000000002

Rotation coefficients for orbital    71  grp =   20 T2U   2
    70  1.0000000000   71 -0.0000000003   72  0.0000000001

Rotation coefficients for orbital    72  grp =   20 T2U   3
    70 -0.0000000001   71  0.0000000002   72  1.0000000000

Rotation coefficients for orbital    73  grp =   21 GU    1
    73 -0.0000004046   74  0.0000004430   75  1.0000000000   76 -0.0000002738

Rotation coefficients for orbital    74  grp =   21 GU    2
    73  0.0000002737   74 -1.0000000000   75  0.0000004430   76 -0.0000004043

Rotation coefficients for orbital    75  grp =   21 GU    3
    73  0.0000004429   74  0.0000004043   75 -0.0000002738   76 -1.0000000000

Rotation coefficients for orbital    76  grp =   21 GU    4
    73 -1.0000000000   74 -0.0000002737   75 -0.0000004046   76 -0.0000004429

Rotation coefficients for orbital    77  grp =   22 HG    1
    77 -1.0000000000   78  0.0000005907   79 -0.0000003649   80 -0.0000003124
    81 -0.0000010326

Rotation coefficients for orbital    78  grp =   22 HG    2
    77  0.0000005907   78  1.0000000000   79 -0.0000005386   80 -0.0000007111
    81 -0.0000001657

Rotation coefficients for orbital    79  grp =   22 HG    3
    77 -0.0000003649   78  0.0000005386   79  1.0000000000   80  0.0000008081
    81 -0.0000008607

Rotation coefficients for orbital    80  grp =   22 HG    4
    77  0.0000009341   78 -0.0000006320   79  0.0000000008   80 -0.7294867725
    81 -0.6839949186

Rotation coefficients for orbital    81  grp =   22 HG    5
    77  0.0000005396   78  0.0000003655   79 -0.0000011806   80  0.6839949186
    81 -0.7294867725

Rotation coefficients for orbital    82  grp =   23 GG    1
    82  1.0000000000   83  0.0000007381   84  0.0000004562   85 -0.0000006743

Rotation coefficients for orbital    83  grp =   23 GG    2
    82  0.0000007381   83 -1.0000000000   84 -0.0000006744   85 -0.0000004567

Rotation coefficients for orbital    84  grp =   23 GG    3
    82  0.0000004562   83  0.0000006744   84 -1.0000000000   85  0.0000007372

Rotation coefficients for orbital    85  grp =   23 GG    4
    82  0.0000006743   83 -0.0000004567   84  0.0000007372   85  1.0000000000

Rotation coefficients for orbital    86  grp =   24 HU    1
    86 -0.0000001945   87  0.0000003548   88 -1.0000000000   89  0.0000002218
    90 -0.0000001367

Rotation coefficients for orbital    87  grp =   24 HU    2
    86 -0.0000002736   87  0.0000000060   88  0.0000002218   89  1.0000000000
    90 -0.0000002023

Rotation coefficients for orbital    88  grp =   24 HU    3
    86  0.0000002298   87  0.0000003785   88 -0.0000001367   89  0.0000002023
    90  1.0000000000

Rotation coefficients for orbital    89  grp =   24 HU    4
    86  0.1131424373   87 -0.9935787784   88 -0.0000003745   89  0.0000000370
    90  0.0000003501

Rotation coefficients for orbital    90  grp =   24 HU    5
    86 -0.9935787784   87 -0.1131424373   88  0.0000001531   89 -0.0000002712
    90  0.0000002712

Rotation coefficients for orbital    91  grp =   25 T1U   1
    91  0.0000006841   92 -0.0000011074   93 -1.0000000000

Rotation coefficients for orbital    92  grp =   25 T1U   2
    91  0.0000010117   92  1.0000000000   93 -0.0000011074

Rotation coefficients for orbital    93  grp =   25 T1U   3
    91  1.0000000000   92 -0.0000010117   93  0.0000006841

Rotation coefficients for orbital    94  grp =   26 T2U   1
    94 -0.0000000004   95 -0.0000000000   96  1.0000000000

Rotation coefficients for orbital    95  grp =   26 T2U   2
    94  0.0000000003   95  1.0000000000   96  0.0000000000

Rotation coefficients for orbital    96  grp =   26 T2U   3
    94  1.0000000000   95 -0.0000000003   96  0.0000000004

Rotation coefficients for orbital    97  grp =   27 HG    1
    97  0.0000002222   98  1.0000000000   99 -0.0000001372  100 -0.0000003766
   101  0.0000001482

Rotation coefficients for orbital    98  grp =   27 HG    2
    97 -1.0000000000   98  0.0000002222   99 -0.0000002008  100 -0.0000000402
   101  0.0000002710

Rotation coefficients for orbital    99  grp =   27 HG    3
    97  0.0000002008   98 -0.0000001372   99 -1.0000000000  100 -0.0000003461
   101 -0.0000002755

Rotation coefficients for orbital   100  grp =   27 HG    4
    97 -0.0000002372   98  0.0000003503   99  0.0000000003  100  0.6222366668
   101 -0.7828291835

Rotation coefficients for orbital   101  grp =   27 HG    5
    97  0.0000001372   98  0.0000002026   99 -0.0000004424  100  0.7828291835
   101  0.6222366668

Rotation coefficients for orbital   102  grp =   28 T1G   1
   102  1.0000000000  103 -0.0000002208  104  0.0000001372

Rotation coefficients for orbital   103  grp =   28 T1G   2
   102  0.0000002208  103  1.0000000000  104 -0.0000002015

Rotation coefficients for orbital   104  grp =   28 T1G   3
   102  0.0000001372  103 -0.0000002015  104 -1.0000000000

Rotation coefficients for orbital   105  grp =   29 AG    1
   105  1.0000000000

Rotation coefficients for orbital   106  grp =   30 GG    1
   106  0.0000008098  107  1.0000000000  108  0.0000008858  109 -0.0000005469

Rotation coefficients for orbital   107  grp =   30 GG    2
   106  0.0000005468  107 -0.0000008858  108  1.0000000000  109  0.0000008093

Rotation coefficients for orbital   108  grp =   30 GG    3
   106 -0.0000008859  107 -0.0000005469  108  0.0000008093  109 -1.0000000000

Rotation coefficients for orbital   109  grp =   30 GG    4
   106  1.0000000000  107 -0.0000008098  108 -0.0000005468  109 -0.0000008859

Rotation coefficients for orbital   110  grp =   31 HU    1
   110  0.0000011326  111  0.0000007312  112 -0.0000004565  113  1.0000000000
   114  0.0000007386

Rotation coefficients for orbital   111  grp =   31 HU    2
   110 -0.0000000454  111  0.0000009115  112 -0.0000006739  113  0.0000007386
   114 -1.0000000000

Rotation coefficients for orbital   112  grp =   31 HU    3
   110  0.0000013139  111 -0.0000006728  112 -1.0000000000  113 -0.0000004565
   114  0.0000006739

Rotation coefficients for orbital   113  grp =   31 HU    4
   110  0.9828688785  111  0.1843061792  112  0.0000011674  113 -0.0000012480
   114  0.0000001234

Rotation coefficients for orbital   114  grp =   31 HU    5
   110  0.1843061792  111 -0.9828688785  112  0.0000009035  113  0.0000005099
   114 -0.0000009043

Rotation coefficients for orbital   115  grp =   32 T1U   1
   115  0.0000017719  116  0.0000010951  117  1.0000000000

Rotation coefficients for orbital   116  grp =   32 T1U   2
   115  1.0000000000  116  0.0000016179  117 -0.0000017719

Rotation coefficients for orbital   117  grp =   32 T1U   3
   115  0.0000016179  116 -1.0000000000  117  0.0000010951

Rotation coefficients for orbital   118  grp =   33 T2U   1
   118 -0.0000000002  119  1.0000000000  120 -0.0000000000

Rotation coefficients for orbital   119  grp =   33 T2U   2
   118 -1.0000000000  119 -0.0000000002  120 -0.0000000000

Rotation coefficients for orbital   120  grp =   33 T2U   3
   118  0.0000000000  119 -0.0000000000  120 -1.0000000000

Rotation coefficients for orbital   121  grp =   34 AG    1
   121  1.0000000000

Rotation coefficients for orbital   122  grp =   35 GU    1
   122 -0.0000010789  123  1.0000000000  124  0.0000007297  125 -0.0000011811

Rotation coefficients for orbital   123  grp =   35 GU    2
   122  0.0000007300  123 -0.0000011811  124  0.0000010788  125 -1.0000000000

Rotation coefficients for orbital   124  grp =   35 GU    3
   122  0.0000011808  123  0.0000007297  124 -1.0000000000  125 -0.0000010788

Rotation coefficients for orbital   125  grp =   35 GU    4
   122  1.0000000000  123  0.0000010789  124  0.0000011808  125  0.0000007300

Rotation coefficients for orbital   126  grp =   36 HG    1
   126  1.0000000000  127 -0.0000004650  128 -0.0000007525  129  0.0000013713
   130  0.0000000987

Rotation coefficients for orbital   127  grp =   36 HG    2
   126  0.0000007525  127 -0.0000006875  128  1.0000000000  129  0.0000005219
   130 -0.0000007704

Rotation coefficients for orbital   128  grp =   36 HG    3
   126 -0.0000004650  127 -1.0000000000  128 -0.0000006875  129  0.0000006572
   130  0.0000013540

Rotation coefficients for orbital   129  grp =   36 HG    4
   126  0.0000011906  127 -0.0000000002  128  0.0000008059  129 -0.8996706865
   130  0.4365691879

Rotation coefficients for orbital   130  grp =   36 HG    5
   126  0.0000006875  127 -0.0000015051  128 -0.0000004653  129 -0.4365691879
   130 -0.8996706865

Rotation coefficients for orbital   131  grp =   37 T1U   1
   131  0.0000004429  132  1.0000000000  133 -0.0000002737

Rotation coefficients for orbital   132  grp =   37 T1U   2
   131  1.0000000000  132 -0.0000004429  133 -0.0000004046

Rotation coefficients for orbital   133  grp =   37 T1U   3
   131  0.0000004046  132  0.0000002737  133  1.0000000000

Rotation coefficients for orbital   134  grp =   38 GG    1
   134  1.0000000000  135  0.0000011811  136 -0.0000007300  137  0.0000010785

Rotation coefficients for orbital   135  grp =   38 GG    2
   134 -0.0000011811  135  1.0000000000  136  0.0000010787  137  0.0000007300

Rotation coefficients for orbital   136  grp =   38 GG    3
   134 -0.0000007300  135  0.0000010787  136 -1.0000000000  137 -0.0000011811

Rotation coefficients for orbital   137  grp =   38 GG    4
   134 -0.0000010785  135 -0.0000007300  136 -0.0000011811  137  1.0000000000

Rotation coefficients for orbital   138  grp =   39 T2G   1
   138  0.0000000001  139 -0.0000000001  140  1.0000000000

Rotation coefficients for orbital   139  grp =   39 T2G   2
   138  0.0000000000  139 -1.0000000000  140 -0.0000000001

Rotation coefficients for orbital   140  grp =   39 T2G   3
   138  1.0000000000  139  0.0000000000  140 -0.0000000001

Rotation coefficients for orbital   141  grp =   40 GU    1
   141 -0.0000000780  142 -0.0000000528  143 -0.0000000854  144  1.0000000000

Rotation coefficients for orbital   142  grp =   40 GU    2
   141  0.0000000528  142 -0.0000000778  143  1.0000000000  144  0.0000000854

Rotation coefficients for orbital   143  grp =   40 GU    3
   141  0.0000000854  142 -1.0000000000  143 -0.0000000778  144 -0.0000000528

Rotation coefficients for orbital   144  grp =   40 GU    4
   141 -1.0000000000  142 -0.0000000854  143  0.0000000528  144 -0.0000000780

Rotation coefficients for orbital   145  grp =   41 HG    1
   145  1.0000000000  146  0.0000002737  147  0.0000004429  148  0.0000004811
   149 -0.0000006506

Rotation coefficients for orbital   146  grp =   41 HG    2
   145  0.0000004429  146  0.0000004046  147 -1.0000000000  148 -0.0000002184
   149 -0.0000005019

Rotation coefficients for orbital   147  grp =   41 HG    3
   145 -0.0000002737  146  1.0000000000  147  0.0000004046  148  0.0000008800
   149  0.0000001000

Rotation coefficients for orbital   148  grp =   41 HG    4
   145  0.0000007008  146  0.0000000000  147 -0.0000004741  148 -0.1129380467
   149  0.9936020318

Rotation coefficients for orbital   149  grp =   41 HG    5
   145  0.0000004046  146  0.0000008857  147  0.0000002737  148 -0.9936020318
   149 -0.1129380467

Rotation coefficients for orbital   150  grp =   42 HG    1
   150  0.0000000411  151 -0.0000000054  152  0.0000000230  153  1.0000000000
   154  0.0000000140

Rotation coefficients for orbital   151  grp =   42 HG    2
   150  0.0000000170  151  0.0000000223  152 -1.0000000000  153  0.0000000230
   154  0.0000000208

Rotation coefficients for orbital   152  grp =   42 HG    3
   150  0.0000000176  151 -0.0000000420  152  0.0000000208  153 -0.0000000140
   154  1.0000000000

Rotation coefficients for orbital   153  grp =   42 HG    4
   150 -0.9229851673  151 -0.3848355246  152 -0.0000000243  153  0.0000000359
   154  0.0000000001

Rotation coefficients for orbital   154  grp =   42 HG    5
   150 -0.3848355246  151  0.9229851673  152  0.0000000140  153  0.0000000208
   154  0.0000000455

Rotation coefficients for orbital   155  grp =   43 HU    1
   155  1.0000000000  156  0.0000005167  157  0.0000003193  158 -0.0000008226
   159  0.0000004632

Rotation coefficients for orbital   156  grp =   43 HU    2
   155 -0.0000005167  156  1.0000000000  157  0.0000004720  158 -0.0000005496
   159 -0.0000003253

Rotation coefficients for orbital   157  grp =   43 HU    3
   155  0.0000003193  156  0.0000004720  157 -1.0000000000  158 -0.0000000112
   159  0.0000010333

Rotation coefficients for orbital   158  grp =   43 HU    4
   155  0.0000008738  156  0.0000000862  157 -0.0000008170  158  0.6208712178
   159 -0.7839125786

Rotation coefficients for orbital   159  grp =   43 HU    5
   155 -0.0000003573  156 -0.0000006328  157 -0.0000006327  158 -0.7839125786
   159 -0.6208712178

Rotation coefficients for orbital   160  grp =   44 T2U   1
   160 -1.0000000000  161  0.0000000000  162 -0.0000000000

Rotation coefficients for orbital   161  grp =   44 T2U   2
   160  0.0000000000  161  1.0000000000  162 -0.0000000000

Rotation coefficients for orbital   162  grp =   44 T2U   3
   160  0.0000000000  161 -0.0000000000  162 -1.0000000000

Rotation coefficients for orbital   163  grp =   45 GU    1
   163 -0.0000004046  164 -0.0000002737  165  0.0000004428  166 -1.0000000000

Rotation coefficients for orbital   164  grp =   45 GU    2
   163  0.0000002737  164 -0.0000004046  165 -1.0000000000  166 -0.0000004428

Rotation coefficients for orbital   165  grp =   45 GU    3
   163  0.0000004429  164 -1.0000000000  165  0.0000004046  166  0.0000002737

Rotation coefficients for orbital   166  grp =   45 GU    4
   163 -1.0000000000  164 -0.0000004429  165 -0.0000002737  166  0.0000004046

Rotation coefficients for orbital   167  grp =   46 GG    1
   167 -1.0000000000  168  0.0000004562  169  0.0000007381  170 -0.0000006743

Rotation coefficients for orbital   168  grp =   46 GG    2
   167 -0.0000007381  168 -0.0000006743  169 -1.0000000000  170 -0.0000004562

Rotation coefficients for orbital   169  grp =   46 GG    3
   167 -0.0000004562  168 -1.0000000000  169  0.0000006743  170  0.0000007381

Rotation coefficients for orbital   170  grp =   46 GG    4
   167 -0.0000006743  168  0.0000007381  169 -0.0000004562  170  1.0000000000

Rotation coefficients for orbital   171  grp =   47 HG    1
   171 -0.0000003649  172  1.0000000000  173  0.0000005905  174 -0.0000007816
   175 -0.0000007437

Rotation coefficients for orbital   172  grp =   47 HG    2
   171 -0.0000005394  172 -0.0000005905  173  1.0000000000  174 -0.0000007001
   175  0.0000002063

Rotation coefficients for orbital   173  grp =   47 HG    3
   171  1.0000000000  172  0.0000003649  173  0.0000005394  174  0.0000002773
   175 -0.0000011479

Rotation coefficients for orbital   174  grp =   47 HG    4
   171  0.0000000000  172 -0.0000009343  173 -0.0000006321  174 -0.9720480193
   175 -0.2347821290

Rotation coefficients for orbital   175  grp =   47 HG    5
   171 -0.0000011809  172 -0.0000005394  173  0.0000003649  174  0.2347821290
   175 -0.9720480193

Rotation coefficients for orbital   176  grp =   48 HU    1
   176  0.0000001986  177  0.0000003525  178  0.0000002214  179 -0.0000001368
   180  1.0000000000

Rotation coefficients for orbital   177  grp =   48 HU    2
   176  0.0000002737  177  0.0000000028  178  1.0000000000  179 -0.0000002023
   180 -0.0000002214

Rotation coefficients for orbital   178  grp =   48 HU    3
   176 -0.0000002254  177  0.0000003812  178  0.0000002023  179  1.0000000000
   180  0.0000001368

Rotation coefficients for orbital   179  grp =   48 HU    4
   176 -0.1247321588  177 -0.9921904497  178  0.0000000370  179  0.0000003501
   180  0.0000003745

Rotation coefficients for orbital   180  grp =   48 HU    5
   176  0.9921904497  177 -0.1247321588  178 -0.0000002712  179  0.0000002712
   180 -0.0000001531
Number of orbital groups and degeneracis are        48
  3  5  4  3  4  5  5  3  3  4  5  4  3  5  3  1  1  3  5  3
  4  5  4  5  3  3  5  3  1  4  5  3  3  1  4  5  3  4  3  4
  5  5  5  3  4  4  5  5
Number of orbital groups and number of electrons when fully occupied
        48
  6 10  8  6  8 10 10  6  6  8 10  8  6 10  6  2  2  6 10  6
  8 10  8 10  6  6 10  6  2  8 10  6  6  2  8 10  6  8  6  8
 10 10 10  6  8  8 10 10
Time Now =        81.7514  Delta time =        58.1148 End RotOrb

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

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   48
Orbital     1 of  T2G   1 symmetry normalization integral =  0.55980059
Orbital     2 of  HU    1 symmetry normalization integral =  0.66235394
Orbital     3 of  GU    1 symmetry normalization integral =  0.61599913
Orbital     4 of  T1G   1 symmetry normalization integral =  0.63310141
Orbital     5 of  GG    1 symmetry normalization integral =  0.61441613
Orbital     6 of  HG    1 symmetry normalization integral =  0.63343856
Orbital     7 of  HU    1 symmetry normalization integral =  0.64016461
Orbital     8 of  T1U   1 symmetry normalization integral =  0.65908512
Orbital     9 of  T2U   1 symmetry normalization integral =  0.63353518
Orbital    10 of  GG    1 symmetry normalization integral =  0.62420671
Orbital    11 of  HG    1 symmetry normalization integral =  0.60230492
Orbital    12 of  GU    1 symmetry normalization integral =  0.62301093
Orbital    13 of  T2U   1 symmetry normalization integral =  0.60479313
Orbital    14 of  HG    1 symmetry normalization integral =  0.59945430
Orbital    15 of  T1U   1 symmetry normalization integral =  0.60300261
Orbital    16 of  AG    1 symmetry normalization integral =  0.59141680
Orbital    17 of  AG    1 symmetry normalization integral =  0.96222353
Orbital    18 of  T1U   1 symmetry normalization integral =  0.96352686
Orbital    19 of  HG    1 symmetry normalization integral =  0.96248572
Orbital    20 of  T2U   1 symmetry normalization integral =  0.96411455
Orbital    21 of  GU    1 symmetry normalization integral =  0.96560889
Orbital    22 of  HG    1 symmetry normalization integral =  0.96262569
Orbital    23 of  GG    1 symmetry normalization integral =  0.96444447
Orbital    24 of  HU    1 symmetry normalization integral =  0.96497797
Orbital    25 of  T1U   1 symmetry normalization integral =  0.97700637
Orbital    26 of  T2U   1 symmetry normalization integral =  0.98031931
Orbital    27 of  HG    1 symmetry normalization integral =  0.97372727
Orbital    28 of  T1G   1 symmetry normalization integral =  0.96669768
Orbital    29 of  AG    1 symmetry normalization integral =  0.99288782
Orbital    30 of  GG    1 symmetry normalization integral =  0.98193023
Orbital    31 of  HU    1 symmetry normalization integral =  0.97575548
Orbital    32 of  T1U   1 symmetry normalization integral =  0.98971988
Orbital    33 of  T2U   1 symmetry normalization integral =  0.99076401
Orbital    34 of  AG    1 symmetry normalization integral =  0.99730451
Orbital    35 of  GU    1 symmetry normalization integral =  0.98462327
Orbital    36 of  HG    1 symmetry normalization integral =  0.98687930
Orbital    37 of  T1U   1 symmetry normalization integral =  0.99765458
Orbital    38 of  GG    1 symmetry normalization integral =  0.98315095
Orbital    39 of  T2G   1 symmetry normalization integral =  0.98361882
Orbital    40 of  GU    1 symmetry normalization integral =  0.98488585
Orbital    41 of  HG    1 symmetry normalization integral =  0.99765991
Orbital    42 of  HG    1 symmetry normalization integral =  0.98355541
Orbital    43 of  HU    1 symmetry normalization integral =  0.98773349
Orbital    44 of  T2U   1 symmetry normalization integral =  0.99812279
Orbital    45 of  GU    1 symmetry normalization integral =  0.99815937
Orbital    46 of  GG    1 symmetry normalization integral =  0.99799593
Orbital    47 of  HG    1 symmetry normalization integral =  0.99770613
Orbital    48 of  HU    1 symmetry normalization integral =  0.99804933
Time Now =       100.1435  Delta time =        18.3921 End ExpOrb

+ Command GetPot
+

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

Total density =    360.00006919
Time Now =       100.4680  Delta time =         0.3245 End Den

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

 vasymp =  0.36000007E+03 facnorm =  0.99999981E+00
Time Now =       100.6746  Delta time =         0.2067 Electronic part
Time Now =       100.8788  Delta time =         0.2041 End StPot

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

Time Now =       101.1313  Delta time =         0.2525 End VcpPol

+ Command Scat
+ 1.0

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.76000000E+01  eV
 Do E =  0.10000000E+01 eV (  0.36749326E-01 AU)
Time Now =       101.2796  Delta time =         0.1484 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =   60
Symmetry type of scattering solution (symtps) =AG    1
Form of the Green's operator used (iGrnType) =     0
Flag for dipole operator (DipoleFlag) =     F
Maximum l for computed scattering solutions (LMaxK) =    6
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    55
Number of partial waves (np) =     9
Number of asymptotic solutions on the right (NAsymR) =     2
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   20
Number of partial waves in the asymptotic region (npasym) =    7
Number of orthogonality constraints (NOrthUse) =    0
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  231
Found polarization potential
Maximum l used in usual function (lmax) =   25
Maximum m used in usual function (LMax) =   25
Maxamum l used in expanding static potential (lpotct) =   50
Maximum l used in exapnding the exchange potential (lmaxab) =   50
Higest l included in the expansion of the wave function (lnp) =   24
Higest l included in the K matrix (lna) =    6
Highest l used at large r (lpasym) =   20
Higest l used in the asymptotic potential (lpzb) =   40
Maximum L used in the homogeneous solution (LMaxHomo) =   20
Number of partial waves in the homogeneous solution (npHomo) =    7
Time Now =       101.3448  Delta time =         0.0652 Energy independent setup

Compute solution for E =    1.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  0.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   4  stpote =  0.28969547E-13
 i =  2  lval =   3  stpote =  0.71315252E-06
 i =  3  lval =   3  stpote = -0.31019559E-05
 i =  4  lval =   5  stpote =  0.29154569E-06
For potential     2
 i =  1  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.79490430E-15
 i =  2  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.79618202E-15
 i =  3  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.79871735E-15
 i =  4  exps = -0.65442491E+02 -0.20000000E+01  stpote = -0.80247044E-15
For potential     3
 i =  1  exps = -0.24887850E+01 -0.15381660E+00  stpote = -0.39042240E-05
 i =  2  exps = -0.24887192E+01 -0.15381830E+00  stpote = -0.39062431E-05
 i =  3  exps = -0.24885888E+01 -0.15382169E+00  stpote = -0.39102471E-05
 i =  4  exps = -0.24883963E+01 -0.15382672E+00  stpote = -0.39161680E-05
Number of asymptotic regions =       7
Final point in integration =   0.69891713E+02 Angstroms
Time Now =       109.5551  Delta time =         8.2103 End SolveHomo
iL =   1 Iter =   1 c.s. =     33.48433793 angs^2  rmsk=     0.76262404
iL =   1 Iter =   2 c.s. =     37.25152339 angs^2  rmsk=     0.17354558
iL =   1 Iter =   3 c.s. =     37.75478459 angs^2  rmsk=     0.02944644
iL =   1 Iter =   4 c.s. =     37.73527829 angs^2  rmsk=     0.00120238
iL =   1 Iter =   5 c.s. =     37.73747180 angs^2  rmsk=     0.00013234
iL =   1 Iter =   6 c.s. =     37.73825848 angs^2  rmsk=     0.00004747
iL =   1 Iter =   7 c.s. =     37.73826285 angs^2  rmsk=     0.00000026
iL =   1 Iter =   8 c.s. =     37.73826333 angs^2  rmsk=     0.00000003
iL =   2 Iter =   1 c.s. =     37.73826333 angs^2  rmsk=     0.00046268
iL =   2 Iter =   2 c.s. =     37.73826406 angs^2  rmsk=     0.00008507
iL =   2 Iter =   3 c.s. =     37.73826803 angs^2  rmsk=     0.00020326
iL =   2 Iter =   4 c.s. =     37.73826372 angs^2  rmsk=     0.00024118
iL =   2 Iter =   5 c.s. =     37.73826373 angs^2  rmsk=     0.00000068
iL =   2 Iter =   6 c.s. =     37.73826373 angs^2  rmsk=     0.00000003
     REAL PART -  Final k matrix
     ROW  1
  0.19292345E+01 0.94689375E-03
     ROW  2
  0.94689249E-03 0.36606950E-03
 eigenphases
  0.3656046E-03  0.1092584E+01
 eigenphase sum 0.109295E+01  scattering length=  -7.12253
 eps+pi 0.423454E+01  eps+2*pi 0.737614E+01

MaxIter =   8 c.s. =     37.73826373 angs^2  rmsk=     0.00000003
Time Now =       320.7412  Delta time =       211.1861 End ScatStab
Time Now =       320.7453  Delta time =         0.0040 Finalize