Execution on n0205.lr6
----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------
Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
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 2022-01-14 17:34:46.939 (GMT -0800)
Using 20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3
----------------------------------------------------------------------
+ Start of Input Records
#
# input file for test21
#
# electron scattering from C60
#
LMax 25
EMax 50.0
EngForm
0 0
FegeEng 7.6 # IP
VCorr 'PZ'
LMaxK 6
ScatContSym 'AG'
#
Convert '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.g03' 'gaussian'
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
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test21.g03' 'gaussian'
----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------
Conversion using g03
Changing the conversion factor for Bohr to Angstroms
New Value is 0.5291772083000000
Expansion center is (in Angstroms) -
0.0000000000 0.0000000000 0.0000000000
Command line = #HF/3-21G 6D 10F SCF=TIGHT GFINPUT PUNCH=MO
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 = 0.0417 Delta time = 0.0417 End GaussianCnv
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 = 0.3303 Delta time = 0.2886 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 3.54841 6 3.54841
3 0.00000 -0.19600 0.98060 6 3.54841 6 3.54841
4 -0.33173 0.40102 0.85389 6 3.54841 6 3.54841
5 -0.33173 -0.40102 0.85389 6 3.54841 6 3.54841
6 0.33173 0.40102 0.85389 6 3.54841 6 3.54841
7 0.33173 -0.40102 0.85389 6 3.54841 6 3.54841
8 -0.64887 0.20502 0.73276 6 3.54841 6 3.54841
9 -0.64887 -0.20502 0.73276 6 3.54841 6 3.54841
10 0.64887 0.20502 0.73276 6 3.54841 6 3.54841
11 0.64887 -0.20502 0.73276 6 3.54841 6 3.54841
12 -0.20502 0.73276 0.64887 6 3.54841 6 3.54841
13 -0.20502 -0.73276 0.64887 6 3.54841 6 3.54841
14 0.20502 0.73276 0.64887 6 3.54841 6 3.54841
15 0.20502 -0.73276 0.64887 6 3.54841 6 3.54841
16 -0.85389 0.33173 0.40102 6 3.54841 6 3.54841
17 -0.85389 -0.33173 0.40102 6 3.54841 6 3.54841
18 0.85389 0.33173 0.40102 6 3.54841 6 3.54841
19 0.85389 -0.33173 0.40102 6 3.54841 6 3.54841
20 0.40102 0.85389 0.33173 6 3.54841 6 3.54841
21 -0.40102 0.85389 0.33173 6 3.54841 6 3.54841
22 -0.40102 -0.85389 0.33173 6 3.54841 6 3.54841
23 0.40102 -0.85389 0.33173 6 3.54841 6 3.54841
24 -0.73276 0.64887 0.20502 6 3.54841 6 3.54841
25 -0.73276 -0.64887 0.20502 6 3.54841 6 3.54841
26 0.73276 0.64887 0.20502 6 3.54841 6 3.54841
27 0.73276 -0.64887 0.20502 6 3.54841 6 3.54841
28 -0.98060 0.00000 0.19600 6 3.54841 6 3.54841
29 0.98060 0.00000 0.19600 6 3.54841 6 3.54841
30 -0.19600 0.98060 0.00000 6 3.54841 6 3.54841
31 -0.19600 -0.98060 0.00000 6 3.54841 6 3.54841
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 = 22
Determining angular grid in GetAxMax LMax = 25 LMaxA = 22 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 = 6.5057 Delta time = 6.1754 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) 21( 7) 22( 8)
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) 21( 9) 22( 11)
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) 21( 9) 22( 11)
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) 21( 9) 22( 11)
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) 21( 9) 22( 11)
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) 21( 9) 22( 11)
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) 21( 9) 22( 11)
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) 21( 15) 22( 18)
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) 21( 15) 22( 18)
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) 21( 15) 22( 18)
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) 21( 15) 22( 18)
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) 21( 22) 22( 26)
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) 21( 22) 22( 26)
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) 21( 22) 22( 26)
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) 21( 22) 22( 26)
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) 21( 22) 22( 26)
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) 21( 2) 22( 2)
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) 21( 16) 22( 16)
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) 21( 16) 22( 16)
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) 21( 16) 22( 16)
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) 21( 15) 22( 15)
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) 21( 15) 22( 15)
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) 21( 15) 22( 15)
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) 21( 17) 22( 17)
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) 21( 17) 22( 17)
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) 21( 17) 22( 17)
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) 21( 17) 22( 17)
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) 21( 18) 22( 18)
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) 21( 18) 22( 18)
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) 21( 18) 22( 18)
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) 21( 18) 22( 18)
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) 21( 18) 22( 18)
----------------------------------------------------------------------
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 = 7.2669 Delta time = 0.7612 End SymGen
+ Command ExpOrb
+
In GetRMax, RMaxEps = 0.10000000E-05 RMax = 8.6576686280 Angs
----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------
HFacGauss 10.00000
HFacWave 10.00000
GridFac 1
MinExpFac 300.00000
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 = 8.1661 Delta time = 0.8992 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) = 22
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 = 22
Actual value of lmasym found = 22
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 = 22 from ( 8) 0.09892 to ( 175) 2.51898
3 L = 25 from ( 176) 2.52943 to ( 560) 4.98053
4 L = 22 from ( 561) 4.99289 to ( 776) 8.65767
There are 2 angular regions for computing spherical harmonics
1 lval = 22
2 lval = 25
Maximum number of processors is 96
Last grid points by processor WorkExp = 1.500
Proc id = -1 Last grid point = 1
Proc id = 0 Last grid point = 56
Proc id = 1 Last grid point = 96
Proc id = 2 Last grid point = 136
Proc id = 3 Last grid point = 184
Proc id = 4 Last grid point = 216
Proc id = 5 Last grid point = 248
Proc id = 6 Last grid point = 288
Proc id = 7 Last grid point = 320
Proc id = 8 Last grid point = 360
Proc id = 9 Last grid point = 392
Proc id = 10 Last grid point = 424
Proc id = 11 Last grid point = 464
Proc id = 12 Last grid point = 496
Proc id = 13 Last grid point = 528
Proc id = 14 Last grid point = 568
Proc id = 15 Last grid point = 608
Proc id = 16 Last grid point = 656
Proc id = 17 Last grid point = 696
Proc id = 18 Last grid point = 736
Proc id = 19 Last grid point = 776
Time Now = 8.8168 Delta time = 0.6507 End AngGCt
----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------
R of maximum density
1 Orig 1 Eng = -11.251424 T2G 1 at max irg = 352 r = 3.54841
2 Orig 2 Eng = -11.251424 T2G 2 at max irg = 352 r = 3.54841
3 Orig 3 Eng = -11.251424 T2G 3 at max irg = 352 r = 3.54841
4 Orig 4 Eng = -11.251401 HU 1 at max irg = 352 r = 3.54841
5 Orig 5 Eng = -11.251401 HU 2 at max irg = 352 r = 3.54841
6 Orig 6 Eng = -11.251401 HU 3 at max irg = 352 r = 3.54841
7 Orig 7 Eng = -11.251401 HU 4 at max irg = 352 r = 3.54841
8 Orig 8 Eng = -11.251401 HU 5 at max irg = 352 r = 3.54841
9 Orig 9 Eng = -11.251355 GU 1 at max irg = 352 r = 3.54841
10 Orig 10 Eng = -11.251355 GU 2 at max irg = 352 r = 3.54841
11 Orig 11 Eng = -11.251355 GU 3 at max irg = 352 r = 3.54841
12 Orig 12 Eng = -11.251354 GU 4 at max irg = 352 r = 3.54841
13 Orig 13 Eng = -11.251283 T1G 1 at max irg = 352 r = 3.54841
14 Orig 14 Eng = -11.251283 T1G 2 at max irg = 352 r = 3.54841
15 Orig 15 Eng = -11.251283 T1G 3 at max irg = 352 r = 3.54841
16 Orig 16 Eng = -11.251281 GG 1 at max irg = 352 r = 3.54841
17 Orig 17 Eng = -11.251281 GG 2 at max irg = 352 r = 3.54841
18 Orig 18 Eng = -11.251281 GG 3 at max irg = 352 r = 3.54841
19 Orig 19 Eng = -11.251281 GG 4 at max irg = 352 r = 3.54841
20 Orig 20 Eng = -11.251170 HG 1 at max irg = 352 r = 3.54841
21 Orig 21 Eng = -11.251170 HG 2 at max irg = 352 r = 3.54841
22 Orig 22 Eng = -11.251170 HG 3 at max irg = 352 r = 3.54841
23 Orig 23 Eng = -11.251170 HG 4 at max irg = 352 r = 3.54841
24 Orig 24 Eng = -11.251170 HG 5 at max irg = 352 r = 3.54841
25 Orig 25 Eng = -11.251015 HU 1 at max irg = 352 r = 3.54841
26 Orig 26 Eng = -11.251015 HU 2 at max irg = 352 r = 3.54841
27 Orig 27 Eng = -11.251015 HU 3 at max irg = 352 r = 3.54841
28 Orig 28 Eng = -11.251015 HU 4 at max irg = 352 r = 3.54841
29 Orig 29 Eng = -11.251015 HU 5 at max irg = 352 r = 3.54841
30 Orig 30 Eng = -11.250939 T1U 1 at max irg = 352 r = 3.54841
31 Orig 31 Eng = -11.250939 T1U 2 at max irg = 352 r = 3.54841
32 Orig 32 Eng = -11.250939 T1U 3 at max irg = 352 r = 3.54841
33 Orig 33 Eng = -11.250861 T2U 1 at max irg = 352 r = 3.54841
34 Orig 34 Eng = -11.250861 T2U 2 at max irg = 352 r = 3.54841
35 Orig 35 Eng = -11.250861 T2U 3 at max irg = 352 r = 3.54841
36 Orig 36 Eng = -11.250651 GG 1 at max irg = 352 r = 3.54841
37 Orig 37 Eng = -11.250651 GG 2 at max irg = 352 r = 3.54841
38 Orig 38 Eng = -11.250651 GG 3 at max irg = 352 r = 3.54841
39 Orig 39 Eng = -11.250651 GG 4 at max irg = 352 r = 3.54841
40 Orig 40 Eng = -11.250550 HG 1 at max irg = 352 r = 3.54841
41 Orig 41 Eng = -11.250550 HG 2 at max irg = 352 r = 3.54841
42 Orig 42 Eng = -11.250550 HG 3 at max irg = 352 r = 3.54841
43 Orig 43 Eng = -11.250550 HG 4 at max irg = 352 r = 3.54841
44 Orig 44 Eng = -11.250550 HG 5 at max irg = 352 r = 3.54841
45 Orig 45 Eng = -11.250250 GU 1 at max irg = 352 r = 3.54841
46 Orig 46 Eng = -11.250250 GU 2 at max irg = 352 r = 3.54841
47 Orig 47 Eng = -11.250250 GU 3 at max irg = 352 r = 3.54841
48 Orig 48 Eng = -11.250250 GU 4 at max irg = 352 r = 3.54841
49 Orig 49 Eng = -11.250199 T2U 1 at max irg = 352 r = 3.54841
50 Orig 50 Eng = -11.250199 T2U 2 at max irg = 352 r = 3.54841
51 Orig 51 Eng = -11.250199 T2U 3 at max irg = 352 r = 3.54841
52 Orig 52 Eng = -11.249851 HG 1 at max irg = 352 r = 3.54841
53 Orig 53 Eng = -11.249851 HG 2 at max irg = 352 r = 3.54841
54 Orig 54 Eng = -11.249851 HG 3 at max irg = 352 r = 3.54841
55 Orig 55 Eng = -11.249851 HG 4 at max irg = 352 r = 3.54841
56 Orig 56 Eng = -11.249851 HG 5 at max irg = 352 r = 3.54841
57 Orig 57 Eng = -11.249465 T1U 1 at max irg = 352 r = 3.54841
58 Orig 58 Eng = -11.249465 T1U 2 at max irg = 352 r = 3.54841
59 Orig 59 Eng = -11.249465 T1U 3 at max irg = 352 r = 3.54841
60 Orig 60 Eng = -11.249161 AG 1 at max irg = 352 r = 3.54841
61 Orig 61 Eng = -1.315094 AG 1 at max irg = 336 r = 3.54239
62 Orig 62 Eng = -1.290462 T1U 1 at max irg = 344 r = 3.54651
63 Orig 63 Eng = -1.290462 T1U 2 at max irg = 344 r = 3.54651
64 Orig 64 Eng = -1.290462 T1U 3 at max irg = 344 r = 3.54651
65 Orig 65 Eng = -1.242694 HG 1 at max irg = 344 r = 3.54651
66 Orig 66 Eng = -1.242694 HG 2 at max irg = 344 r = 3.54651
67 Orig 67 Eng = -1.242694 HG 3 at max irg = 344 r = 3.54651
68 Orig 68 Eng = -1.242694 HG 4 at max irg = 344 r = 3.54651
69 Orig 69 Eng = -1.242694 HG 5 at max irg = 344 r = 3.54651
70 Orig 70 Eng = -1.190588 T2U 1 at max irg = 344 r = 3.54651
71 Orig 71 Eng = -1.190588 T2U 2 at max irg = 344 r = 3.54651
72 Orig 72 Eng = -1.190588 T2U 3 at max irg = 344 r = 3.54651
73 Orig 73 Eng = -1.154129 GU 1 at max irg = 344 r = 3.54651
74 Orig 74 Eng = -1.154129 GU 2 at max irg = 344 r = 3.54651
75 Orig 75 Eng = -1.154129 GU 3 at max irg = 344 r = 3.54651
76 Orig 76 Eng = -1.154129 GU 4 at max irg = 344 r = 3.54651
77 Orig 77 Eng = -1.087512 HG 1 at max irg = 352 r = 3.54841
78 Orig 78 Eng = -1.087512 HG 2 at max irg = 352 r = 3.54841
79 Orig 79 Eng = -1.087512 HG 3 at max irg = 352 r = 3.54841
80 Orig 80 Eng = -1.087512 HG 4 at max irg = 352 r = 3.54841
81 Orig 81 Eng = -1.087512 HG 5 at max irg = 352 r = 3.54841
82 Orig 82 Eng = -1.068908 GG 1 at max irg = 352 r = 3.54841
83 Orig 83 Eng = -1.068908 GG 2 at max irg = 352 r = 3.54841
84 Orig 84 Eng = -1.068908 GG 3 at max irg = 352 r = 3.54841
85 Orig 85 Eng = -1.068907 GG 4 at max irg = 352 r = 3.54841
86 Orig 86 Eng = -0.998481 HU 1 at max irg = 352 r = 3.54841
87 Orig 87 Eng = -0.998481 HU 2 at max irg = 352 r = 3.54841
88 Orig 88 Eng = -0.998480 HU 3 at max irg = 352 r = 3.54841
89 Orig 89 Eng = -0.998480 HU 4 at max irg = 352 r = 3.54841
90 Orig 90 Eng = -0.998480 HU 5 at max irg = 352 r = 3.54841
91 Orig 91 Eng = -0.972246 T1U 1 at max irg = 360 r = 3.55248
92 Orig 92 Eng = -0.972246 T1U 2 at max irg = 360 r = 3.55248
93 Orig 93 Eng = -0.972246 T1U 3 at max irg = 360 r = 3.55248
94 Orig 94 Eng = -0.916472 T2U 1 at max irg = 368 r = 3.55682
95 Orig 95 Eng = -0.916472 T2U 2 at max irg = 368 r = 3.55682
96 Orig 96 Eng = -0.916472 T2U 3 at max irg = 368 r = 3.55682
97 Orig 97 Eng = -0.873697 HG 1 at max irg = 368 r = 3.55682
98 Orig 98 Eng = -0.873697 HG 2 at max irg = 368 r = 3.55682
99 Orig 99 Eng = -0.873697 HG 3 at max irg = 368 r = 3.55682
100 Orig 100 Eng = -0.873696 HG 4 at max irg = 368 r = 3.55682
101 Orig 101 Eng = -0.873696 HG 5 at max irg = 368 r = 3.55682
102 Orig 102 Eng = -0.870880 T1G 1 at max irg = 360 r = 3.55248
103 Orig 103 Eng = -0.870880 T1G 2 at max irg = 360 r = 3.55248
104 Orig 104 Eng = -0.870880 T1G 3 at max irg = 360 r = 3.55248
105 Orig 105 Eng = -0.827074 AG 1 at max irg = 392 r = 3.58321
106 Orig 106 Eng = -0.777153 GG 1 at max irg = 376 r = 3.56218
107 Orig 107 Eng = -0.777153 GG 2 at max irg = 376 r = 3.56218
108 Orig 108 Eng = -0.777153 GG 3 at max irg = 376 r = 3.56218
109 Orig 109 Eng = -0.777153 GG 4 at max irg = 376 r = 3.56218
110 Orig 110 Eng = -0.753386 HU 1 at max irg = 368 r = 3.55682
111 Orig 111 Eng = -0.753386 HU 2 at max irg = 368 r = 3.55682
112 Orig 112 Eng = -0.753385 HU 3 at max irg = 368 r = 3.55682
113 Orig 113 Eng = -0.753385 HU 4 at max irg = 368 r = 3.55682
114 Orig 114 Eng = -0.753385 HU 5 at max irg = 368 r = 3.55682
115 Orig 115 Eng = -0.727733 T1U 1 at max irg = 384 r = 3.57030
116 Orig 116 Eng = -0.727733 T1U 2 at max irg = 384 r = 3.57030
117 Orig 117 Eng = -0.727733 T1U 3 at max irg = 384 r = 3.57030
118 Orig 118 Eng = -0.691316 T2U 1 at max irg = 392 r = 3.58321
119 Orig 119 Eng = -0.691316 T2U 2 at max irg = 392 r = 3.58321
120 Orig 120 Eng = -0.691316 T2U 3 at max irg = 392 r = 3.58321
121 Orig 121 Eng = -0.666445 AG 1 at max irg = 464 r = 4.05112
122 Orig 122 Eng = -0.659420 GU 1 at max irg = 384 r = 3.57030
123 Orig 123 Eng = -0.659419 GU 2 at max irg = 384 r = 3.57030
124 Orig 124 Eng = -0.659419 GU 3 at max irg = 384 r = 3.57030
125 Orig 125 Eng = -0.659419 GU 4 at max irg = 384 r = 3.57030
126 Orig 126 Eng = -0.640229 HG 1 at max irg = 392 r = 3.58321
127 Orig 127 Eng = -0.640229 HG 2 at max irg = 392 r = 3.58321
128 Orig 128 Eng = -0.640229 HG 3 at max irg = 392 r = 3.58321
129 Orig 129 Eng = -0.640229 HG 4 at max irg = 392 r = 3.58321
130 Orig 130 Eng = -0.640229 HG 5 at max irg = 392 r = 3.58321
131 Orig 131 Eng = -0.635414 T1U 1 at max irg = 464 r = 4.05112
132 Orig 132 Eng = -0.635414 T1U 2 at max irg = 464 r = 4.05112
133 Orig 133 Eng = -0.635414 T1U 3 at max irg = 464 r = 4.05112
134 Orig 134 Eng = -0.622850 GG 1 at max irg = 384 r = 3.57030
135 Orig 135 Eng = -0.622850 GG 2 at max irg = 384 r = 3.57030
136 Orig 136 Eng = -0.622850 GG 3 at max irg = 384 r = 3.57030
137 Orig 137 Eng = -0.622849 GG 4 at max irg = 384 r = 3.57030
138 Orig 138 Eng = -0.604416 T2G 1 at max irg = 384 r = 3.57030
139 Orig 139 Eng = -0.604416 T2G 2 at max irg = 384 r = 3.57030
140 Orig 140 Eng = -0.604416 T2G 3 at max irg = 384 r = 3.57030
141 Orig 141 Eng = -0.587037 GU 1 at max irg = 392 r = 3.58321
142 Orig 142 Eng = -0.587037 GU 2 at max irg = 392 r = 3.58321
143 Orig 143 Eng = -0.587037 GU 3 at max irg = 392 r = 3.58321
144 Orig 144 Eng = -0.587037 GU 4 at max irg = 392 r = 3.58321
145 Orig 145 Eng = -0.574223 HG 1 at max irg = 464 r = 4.05112
146 Orig 146 Eng = -0.574223 HG 2 at max irg = 464 r = 4.05112
147 Orig 147 Eng = -0.574223 HG 3 at max irg = 464 r = 4.05112
148 Orig 148 Eng = -0.574223 HG 4 at max irg = 464 r = 4.05112
149 Orig 149 Eng = -0.574223 HG 5 at max irg = 464 r = 4.05112
150 Orig 150 Eng = -0.524153 HG 1 at max irg = 392 r = 3.58321
151 Orig 151 Eng = -0.524153 HG 2 at max irg = 392 r = 3.58321
152 Orig 152 Eng = -0.524152 HG 3 at max irg = 392 r = 3.58321
153 Orig 153 Eng = -0.524152 HG 4 at max irg = 392 r = 3.58321
154 Orig 154 Eng = -0.524152 HG 5 at max irg = 392 r = 3.58321
155 Orig 155 Eng = -0.510221 HU 1 at max irg = 392 r = 3.58321
156 Orig 156 Eng = -0.510221 HU 2 at max irg = 392 r = 3.58321
157 Orig 157 Eng = -0.510221 HU 3 at max irg = 392 r = 3.58321
158 Orig 158 Eng = -0.510221 HU 4 at max irg = 392 r = 3.58321
159 Orig 159 Eng = -0.510221 HU 5 at max irg = 392 r = 3.58321
160 Orig 160 Eng = -0.491988 T2U 1 at max irg = 464 r = 4.05112
161 Orig 161 Eng = -0.491988 T2U 2 at max irg = 464 r = 4.05112
162 Orig 162 Eng = -0.491988 T2U 3 at max irg = 464 r = 4.05112
163 Orig 163 Eng = -0.475553 GU 1 at max irg = 464 r = 4.05112
164 Orig 164 Eng = -0.475553 GU 2 at max irg = 464 r = 4.05112
165 Orig 165 Eng = -0.475553 GU 3 at max irg = 464 r = 4.05112
166 Orig 166 Eng = -0.475553 GU 4 at max irg = 464 r = 4.05112
167 Orig 167 Eng = -0.377215 GG 1 at max irg = 464 r = 4.05112
168 Orig 168 Eng = -0.377215 GG 2 at max irg = 464 r = 4.05112
169 Orig 169 Eng = -0.377215 GG 3 at max irg = 464 r = 4.05112
170 Orig 170 Eng = -0.377214 GG 4 at max irg = 464 r = 4.05112
171 Orig 171 Eng = -0.366338 HG 1 at max irg = 472 r = 4.11159
172 Orig 172 Eng = -0.366338 HG 2 at max irg = 472 r = 4.11159
173 Orig 173 Eng = -0.366338 HG 3 at max irg = 472 r = 4.11159
174 Orig 174 Eng = -0.366338 HG 4 at max irg = 472 r = 4.11159
175 Orig 175 Eng = -0.366338 HG 5 at max irg = 472 r = 4.11159
176 Orig 176 Eng = -0.302702 HU 1 at max irg = 472 r = 4.11159
177 Orig 177 Eng = -0.302702 HU 2 at max irg = 472 r = 4.11159
178 Orig 178 Eng = -0.302702 HU 3 at max irg = 472 r = 4.11159
179 Orig 179 Eng = -0.302702 HU 4 at max irg = 472 r = 4.11159
180 Orig 180 Eng = -0.302702 HU 5 at max irg = 472 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
1 -0.0000004550 2 0.0000007322 3 1.0000000000 4 0.0000004866
5 -0.0000012575
Rotation coefficients for orbital 5 grp = 2 HU 2
1 -0.0000006761 2 -1.0000000000 3 0.0000007322 4 -0.0000005717
5 -0.0000007110
Rotation coefficients for orbital 6 grp = 2 HU 3
1 -1.0000000000 2 0.0000006761 3 -0.0000004550 4 0.0000014602
5 -0.0000002160
Rotation coefficients for orbital 7 grp = 2 HU 4
1 0.0000011620 2 0.0000001220 3 -0.0000012471 4 0.6884612492
5 -0.7252731267
Rotation coefficients for orbital 8 grp = 2 HU 5
1 0.0000009103 2 -0.0000009041 3 0.0000005128 4 0.7252731267
5 0.6884612492
Rotation coefficients for orbital 9 grp = 3 GU 1
1 -0.0000010017 2 1.0000000000 3 0.0000016208 4 0.0000014807
Rotation coefficients for orbital 10 grp = 3 GU 2
1 -0.0000014879 2 0.0000016208 3 -1.0000000000 4 -0.0000010013
Rotation coefficients for orbital 11 grp = 3 GU 3
1 -1.0000000000 2 -0.0000010017 3 0.0000014879 4 -0.0000016219
Rotation coefficients for orbital 12 grp = 3 GU 4
1 -0.0000016219 2 -0.0000014807 3 -0.0000010013 4 1.0000000000
Rotation coefficients for orbital 13 grp = 4 T1G 1
1 -0.0000002179 2 0.0000001345 3 1.0000000000
Rotation coefficients for orbital 14 grp = 4 T1G 2
1 1.0000000000 2 -0.0000002055 3 0.0000002179
Rotation coefficients for orbital 15 grp = 4 T1G 3
1 -0.0000002055 2 -1.0000000000 3 0.0000001345
Rotation coefficients for orbital 16 grp = 5 GG 1
1 0.0000011482 2 -0.0000018611 3 1.0000000000 4 0.0000016961
Rotation coefficients for orbital 17 grp = 5 GG 2
1 -0.0000016934 2 1.0000000000 3 0.0000018611 4 0.0000011439
Rotation coefficients for orbital 18 grp = 5 GG 3
1 -1.0000000000 2 -0.0000016934 3 0.0000011482 4 -0.0000018695
Rotation coefficients for orbital 19 grp = 5 GG 4
1 0.0000018695 2 0.0000011439 3 0.0000016961 4 -1.0000000000
Rotation coefficients for orbital 20 grp = 6 HG 1
1 0.0000001085 2 -0.0000003918 3 1.0000000000 4 0.0000002264
5 -0.0000001345
Rotation coefficients for orbital 21 grp = 6 HG 2
1 0.0000002671 2 -0.0000000648 3 0.0000002264 4 -1.0000000000
5 -0.0000002120
Rotation coefficients for orbital 22 grp = 6 HG 3
1 -0.0000003054 2 -0.0000003152 3 -0.0000001345 4 0.0000002120
5 -1.0000000000
Rotation coefficients for orbital 23 grp = 6 HG 4
1 -0.7183117985 2 0.6957213236 3 0.0000003505 4 -0.0000002370
5 0.0000000001
Rotation coefficients for orbital 24 grp = 6 HG 5
1 0.6957213236 2 0.7183117985 3 0.0000002059 4 0.0000001393
5 -0.0000004389
Rotation coefficients for orbital 25 grp = 7 HU 1
1 0.0000001381 2 1.0000000000 3 -0.0000002202 4 -0.0000004045
5 -0.0000000100
Rotation coefficients for orbital 26 grp = 7 HU 2
1 0.0000002024 2 -0.0000002202 3 -1.0000000000 4 -0.0000001418
5 0.0000002342
Rotation coefficients for orbital 27 grp = 7 HU 3
1 -1.0000000000 2 0.0000001381 3 -0.0000002024 4 -0.0000002148
5 -0.0000003860
Rotation coefficients for orbital 28 grp = 7 HU 4
1 -0.0000003508 2 0.0000003750 3 -0.0000000368 4 0.9172119235
5 0.3983996578
Rotation coefficients for orbital 29 grp = 7 HU 5
1 -0.0000002685 2 -0.0000001520 3 0.0000002713 4 -0.3983996578
5 0.9172119235
Rotation coefficients for orbital 30 grp = 8 T1U 1
1 1.0000000000 2 0.0000000557 3 -0.0000000866
Rotation coefficients for orbital 31 grp = 8 T1U 2
1 -0.0000000866 2 0.0000000830 3 -1.0000000000
Rotation coefficients for orbital 32 grp = 8 T1U 3
1 0.0000000557 2 -1.0000000000 3 -0.0000000830
Rotation coefficients for orbital 33 grp = 9 T2U 1
1 1.0000000000 2 -0.0000000009 3 -0.0000000016
Rotation coefficients for orbital 34 grp = 9 T2U 2
1 0.0000000016 2 -0.0000000002 3 1.0000000000
Rotation coefficients for orbital 35 grp = 9 T2U 3
1 0.0000000009 2 1.0000000000 3 0.0000000002
Rotation coefficients for orbital 36 grp = 10 GG 1
1 0.0000014907 2 1.0000000000 3 0.0000016336 4 -0.0000010054
Rotation coefficients for orbital 37 grp = 10 GG 2
1 0.0000010143 2 -0.0000016336 3 1.0000000000 4 0.0000014964
Rotation coefficients for orbital 38 grp = 10 GG 3
1 -0.0000016235 2 -0.0000010054 3 0.0000014964 4 -1.0000000000
Rotation coefficients for orbital 39 grp = 10 GG 4
1 1.0000000000 2 -0.0000014907 3 -0.0000010143 4 -0.0000016235
Rotation coefficients for orbital 40 grp = 11 HG 1
1 1.0000000000 2 0.0000001681 3 -0.0000001034 4 0.0000000372
5 -0.0000002982
Rotation coefficients for orbital 41 grp = 11 HG 2
1 0.0000001681 2 -1.0000000000 3 -0.0000001641 4 0.0000001913
5 -0.0000000770
Rotation coefficients for orbital 42 grp = 11 HG 3
1 -0.0000001034 2 0.0000001641 3 -1.0000000000 4 -0.0000002628
5 -0.0000002110
Rotation coefficients for orbital 43 grp = 11 HG 4
1 0.0000002559 2 -0.0000001798 3 -0.0000000002 4 -0.6257032771
5 0.7800611573
Rotation coefficients for orbital 44 grp = 11 HG 5
1 0.0000001576 2 0.0000001010 3 -0.0000003370 4 0.7800611573
5 0.6257032771
Rotation coefficients for orbital 45 grp = 12 GU 1
1 -0.0000017130 2 1.0000000000 3 0.0000010588 4 0.0000015649
Rotation coefficients for orbital 46 grp = 12 GU 2
1 -1.0000000000 2 -0.0000017130 3 0.0000015762 4 -0.0000010610
Rotation coefficients for orbital 47 grp = 12 GU 3
1 -0.0000015762 2 0.0000010588 3 -1.0000000000 4 -0.0000017143
Rotation coefficients for orbital 48 grp = 12 GU 4
1 0.0000010610 2 0.0000015649 3 0.0000017143 4 -1.0000000000
Rotation coefficients for orbital 49 grp = 13 T2U 1
1 0.0000000008 2 -0.0000000006 3 1.0000000000
Rotation coefficients for orbital 50 grp = 13 T2U 2
1 0.0000000032 2 -1.0000000000 3 -0.0000000006
Rotation coefficients for orbital 51 grp = 13 T2U 3
1 -1.0000000000 2 -0.0000000032 3 0.0000000008
Rotation coefficients for orbital 52 grp = 14 HG 1
1 0.0000022769 2 -0.0000028796 3 0.0000012513 4 -0.0000020098
5 1.0000000000
Rotation coefficients for orbital 53 grp = 14 HG 2
1 0.0000024564 2 0.0000003629 3 0.0000018379 4 -1.0000000000
5 -0.0000020098
Rotation coefficients for orbital 54 grp = 14 HG 3
1 -0.0000014979 2 -0.0000037307 3 -1.0000000000 4 -0.0000018379
5 0.0000012513
Rotation coefficients for orbital 55 grp = 14 HG 4
1 0.9289087631 2 -0.3703086683 3 -0.0000000100 4 0.0000021474
5 -0.0000031814
Rotation coefficients for orbital 56 grp = 14 HG 5
1 -0.3703086683 2 -0.9289087631 3 0.0000040201 4 -0.0000012467
5 -0.0000018318
Rotation coefficients for orbital 57 grp = 15 T1U 1
1 0.0000023258 2 1.0000000000 3 -0.0000014497
Rotation coefficients for orbital 58 grp = 15 T1U 2
1 -1.0000000000 2 0.0000023258 3 -0.0000021482
Rotation coefficients for orbital 59 grp = 15 T1U 3
1 0.0000021482 2 -0.0000014497 3 -1.0000000000
Rotation coefficients for orbital 60 grp = 16 AG 1
1 1.0000000000
Rotation coefficients for orbital 61 grp = 17 AG 1
1 1.0000000000
Rotation coefficients for orbital 62 grp = 18 T1U 1
1 -0.0000004429 2 1.0000000000 3 0.0000002737
Rotation coefficients for orbital 63 grp = 18 T1U 2
1 -1.0000000000 2 -0.0000004429 3 0.0000004046
Rotation coefficients for orbital 64 grp = 18 T1U 3
1 -0.0000004046 2 0.0000002737 3 -1.0000000000
Rotation coefficients for orbital 65 grp = 19 HG 1
1 1.0000000000 2 -0.0000002737 3 0.0000004429 4 -0.0000001353
5 -0.0000007978
Rotation coefficients for orbital 66 grp = 19 HG 2
1 0.0000004429 2 -0.0000004046 3 -1.0000000000 4 0.0000004216
5 -0.0000003491
Rotation coefficients for orbital 67 grp = 19 HG 3
1 -0.0000002737 2 -1.0000000000 3 0.0000004046 4 -0.0000008303
5 -0.0000003083
Rotation coefficients for orbital 68 grp = 19 HG 4
1 0.0000007008 2 -0.0000000000 3 -0.0000004741 4 -0.3481037804
5 0.9374560033
Rotation coefficients for orbital 69 grp = 19 HG 5
1 0.0000004046 2 -0.0000008857 3 0.0000002737 4 0.9374560033
5 0.3481037804
Rotation coefficients for orbital 70 grp = 20 T2U 1
1 0.0000000003 2 1.0000000000 3 -0.0000000002
Rotation coefficients for orbital 71 grp = 20 T2U 2
1 -1.0000000000 2 0.0000000003 3 -0.0000000001
Rotation coefficients for orbital 72 grp = 20 T2U 3
1 0.0000000001 2 -0.0000000002 3 -1.0000000000
Rotation coefficients for orbital 73 grp = 21 GU 1
1 -0.0000004046 2 0.0000004430 3 1.0000000000 4 -0.0000002738
Rotation coefficients for orbital 74 grp = 21 GU 2
1 0.0000002737 2 -1.0000000000 3 0.0000004430 4 -0.0000004043
Rotation coefficients for orbital 75 grp = 21 GU 3
1 0.0000004429 2 0.0000004043 3 -0.0000002738 4 -1.0000000000
Rotation coefficients for orbital 76 grp = 21 GU 4
1 -1.0000000000 2 -0.0000002737 3 -0.0000004046 4 -0.0000004429
Rotation coefficients for orbital 77 grp = 22 HG 1
1 1.0000000000 2 -0.0000005907 3 0.0000003649 4 0.0000003124
5 0.0000010326
Rotation coefficients for orbital 78 grp = 22 HG 2
1 -0.0000005907 2 -1.0000000000 3 0.0000005386 4 0.0000007111
5 0.0000001657
Rotation coefficients for orbital 79 grp = 22 HG 3
1 0.0000003649 2 -0.0000005386 3 -1.0000000000 4 -0.0000008081
5 0.0000008607
Rotation coefficients for orbital 80 grp = 22 HG 4
1 -0.0000009341 2 0.0000006320 3 -0.0000000008 4 0.7294867725
5 0.6839949186
Rotation coefficients for orbital 81 grp = 22 HG 5
1 -0.0000005396 2 -0.0000003655 3 0.0000011806 4 -0.6839949186
5 0.7294867725
Rotation coefficients for orbital 82 grp = 23 GG 1
1 1.0000000000 2 0.0000007381 3 0.0000004562 4 -0.0000006743
Rotation coefficients for orbital 83 grp = 23 GG 2
1 0.0000007381 2 -1.0000000000 3 -0.0000006744 4 -0.0000004567
Rotation coefficients for orbital 84 grp = 23 GG 3
1 0.0000004562 2 0.0000006744 3 -1.0000000000 4 0.0000007372
Rotation coefficients for orbital 85 grp = 23 GG 4
1 0.0000006743 2 -0.0000004567 3 0.0000007372 4 1.0000000000
Rotation coefficients for orbital 86 grp = 24 HU 1
1 0.0000001945 2 -0.0000003548 3 1.0000000000 4 -0.0000002218
5 0.0000001367
Rotation coefficients for orbital 87 grp = 24 HU 2
1 0.0000002736 2 -0.0000000060 3 -0.0000002218 4 -1.0000000000
5 0.0000002023
Rotation coefficients for orbital 88 grp = 24 HU 3
1 -0.0000002298 2 -0.0000003785 3 0.0000001367 4 -0.0000002023
5 -1.0000000000
Rotation coefficients for orbital 89 grp = 24 HU 4
1 -0.1131424373 2 0.9935787784 3 0.0000003745 4 -0.0000000370
5 -0.0000003501
Rotation coefficients for orbital 90 grp = 24 HU 5
1 0.9935787784 2 0.1131424373 3 -0.0000001531 4 0.0000002712
5 -0.0000002712
Rotation coefficients for orbital 91 grp = 25 T1U 1
1 -0.0000006841 2 0.0000011074 3 1.0000000000
Rotation coefficients for orbital 92 grp = 25 T1U 2
1 -0.0000010117 2 -1.0000000000 3 0.0000011074
Rotation coefficients for orbital 93 grp = 25 T1U 3
1 -1.0000000000 2 0.0000010117 3 -0.0000006841
Rotation coefficients for orbital 94 grp = 26 T2U 1
1 -0.0000000004 2 -0.0000000000 3 1.0000000000
Rotation coefficients for orbital 95 grp = 26 T2U 2
1 0.0000000003 2 1.0000000000 3 0.0000000000
Rotation coefficients for orbital 96 grp = 26 T2U 3
1 1.0000000000 2 -0.0000000003 3 0.0000000004
Rotation coefficients for orbital 97 grp = 27 HG 1
1 0.0000002222 2 1.0000000000 3 -0.0000001372 4 -0.0000003766
5 0.0000001482
Rotation coefficients for orbital 98 grp = 27 HG 2
1 -1.0000000000 2 0.0000002222 3 -0.0000002008 4 -0.0000000402
5 0.0000002710
Rotation coefficients for orbital 99 grp = 27 HG 3
1 0.0000002008 2 -0.0000001372 3 -1.0000000000 4 -0.0000003461
5 -0.0000002755
Rotation coefficients for orbital 100 grp = 27 HG 4
1 -0.0000002372 2 0.0000003503 3 0.0000000003 4 0.6222366668
5 -0.7828291835
Rotation coefficients for orbital 101 grp = 27 HG 5
1 0.0000001372 2 0.0000002026 3 -0.0000004424 4 0.7828291835
5 0.6222366668
Rotation coefficients for orbital 102 grp = 28 T1G 1
1 1.0000000000 2 -0.0000002208 3 0.0000001372
Rotation coefficients for orbital 103 grp = 28 T1G 2
1 0.0000002208 2 1.0000000000 3 -0.0000002015
Rotation coefficients for orbital 104 grp = 28 T1G 3
1 0.0000001372 2 -0.0000002015 3 -1.0000000000
Rotation coefficients for orbital 105 grp = 29 AG 1
1 1.0000000000
Rotation coefficients for orbital 106 grp = 30 GG 1
1 0.0000008098 2 1.0000000000 3 0.0000008858 4 -0.0000005469
Rotation coefficients for orbital 107 grp = 30 GG 2
1 0.0000005468 2 -0.0000008858 3 1.0000000000 4 0.0000008093
Rotation coefficients for orbital 108 grp = 30 GG 3
1 -0.0000008859 2 -0.0000005469 3 0.0000008093 4 -1.0000000000
Rotation coefficients for orbital 109 grp = 30 GG 4
1 1.0000000000 2 -0.0000008098 3 -0.0000005468 4 -0.0000008859
Rotation coefficients for orbital 110 grp = 31 HU 1
1 0.0000011326 2 0.0000007312 3 -0.0000004565 4 1.0000000000
5 0.0000007386
Rotation coefficients for orbital 111 grp = 31 HU 2
1 -0.0000000454 2 0.0000009115 3 -0.0000006739 4 0.0000007386
5 -1.0000000000
Rotation coefficients for orbital 112 grp = 31 HU 3
1 0.0000013139 2 -0.0000006728 3 -1.0000000000 4 -0.0000004565
5 0.0000006739
Rotation coefficients for orbital 113 grp = 31 HU 4
1 0.9828688785 2 0.1843061792 3 0.0000011674 4 -0.0000012480
5 0.0000001234
Rotation coefficients for orbital 114 grp = 31 HU 5
1 0.1843061792 2 -0.9828688785 3 0.0000009035 4 0.0000005099
5 -0.0000009043
Rotation coefficients for orbital 115 grp = 32 T1U 1
1 0.0000017719 2 0.0000010951 3 1.0000000000
Rotation coefficients for orbital 116 grp = 32 T1U 2
1 1.0000000000 2 0.0000016179 3 -0.0000017719
Rotation coefficients for orbital 117 grp = 32 T1U 3
1 0.0000016179 2 -1.0000000000 3 0.0000010951
Rotation coefficients for orbital 118 grp = 33 T2U 1
1 -0.0000000002 2 1.0000000000 3 -0.0000000000
Rotation coefficients for orbital 119 grp = 33 T2U 2
1 -1.0000000000 2 -0.0000000002 3 -0.0000000000
Rotation coefficients for orbital 120 grp = 33 T2U 3
1 0.0000000000 2 -0.0000000000 3 -1.0000000000
Rotation coefficients for orbital 121 grp = 34 AG 1
1 1.0000000000
Rotation coefficients for orbital 122 grp = 35 GU 1
1 -0.0000010789 2 1.0000000000 3 0.0000007297 4 -0.0000011811
Rotation coefficients for orbital 123 grp = 35 GU 2
1 0.0000007300 2 -0.0000011811 3 0.0000010788 4 -1.0000000000
Rotation coefficients for orbital 124 grp = 35 GU 3
1 0.0000011808 2 0.0000007297 3 -1.0000000000 4 -0.0000010788
Rotation coefficients for orbital 125 grp = 35 GU 4
1 1.0000000000 2 0.0000010789 3 0.0000011808 4 0.0000007300
Rotation coefficients for orbital 126 grp = 36 HG 1
1 1.0000000000 2 -0.0000005647 3 -0.0000009138 4 0.0000016651
5 0.0000001198
Rotation coefficients for orbital 127 grp = 36 HG 2
1 0.0000009138 2 -0.0000008348 3 1.0000000000 4 0.0000006336
5 -0.0000009354
Rotation coefficients for orbital 128 grp = 36 HG 3
1 -0.0000005647 2 -1.0000000000 3 -0.0000008348 4 0.0000007980
5 0.0000016442
Rotation coefficients for orbital 129 grp = 36 HG 4
1 0.0000014457 2 -0.0000000001 3 0.0000009784 4 -0.8996626859
5 0.4365856750
Rotation coefficients for orbital 130 grp = 36 HG 5
1 0.0000008347 2 -0.0000018276 3 -0.0000005649 4 -0.4365856750
5 -0.8996626859
Rotation coefficients for orbital 131 grp = 37 T1U 1
1 0.0000004429 2 1.0000000000 3 -0.0000002737
Rotation coefficients for orbital 132 grp = 37 T1U 2
1 1.0000000000 2 -0.0000004429 3 -0.0000004046
Rotation coefficients for orbital 133 grp = 37 T1U 3
1 0.0000004046 2 0.0000002737 3 1.0000000000
Rotation coefficients for orbital 134 grp = 38 GG 1
1 1.0000000000 2 0.0000011811 3 -0.0000007300 4 0.0000010785
Rotation coefficients for orbital 135 grp = 38 GG 2
1 -0.0000011811 2 1.0000000000 3 0.0000010787 4 0.0000007300
Rotation coefficients for orbital 136 grp = 38 GG 3
1 -0.0000007300 2 0.0000010787 3 -1.0000000000 4 -0.0000011811
Rotation coefficients for orbital 137 grp = 38 GG 4
1 -0.0000010785 2 -0.0000007300 3 -0.0000011811 4 1.0000000000
Rotation coefficients for orbital 138 grp = 39 T2G 1
1 0.0000000001 2 -0.0000000001 3 1.0000000000
Rotation coefficients for orbital 139 grp = 39 T2G 2
1 0.0000000000 2 -1.0000000000 3 -0.0000000001
Rotation coefficients for orbital 140 grp = 39 T2G 3
1 1.0000000000 2 0.0000000000 3 -0.0000000001
Rotation coefficients for orbital 141 grp = 40 GU 1
1 0.0000002859 2 0.0000001934 3 0.0000003129 4 1.0000000000
Rotation coefficients for orbital 142 grp = 40 GU 2
1 -0.0000001934 2 0.0000002861 3 1.0000000000 4 -0.0000003129
Rotation coefficients for orbital 143 grp = 40 GU 3
1 -0.0000003129 2 -1.0000000000 3 0.0000002861 4 0.0000001934
Rotation coefficients for orbital 144 grp = 40 GU 4
1 -1.0000000000 2 0.0000003129 3 -0.0000001934 4 0.0000002859
Rotation coefficients for orbital 145 grp = 41 HG 1
1 1.0000000000 2 0.0000002737 3 0.0000004429 4 0.0000004811
5 -0.0000006506
Rotation coefficients for orbital 146 grp = 41 HG 2
1 0.0000004429 2 0.0000004046 3 -1.0000000000 4 -0.0000002184
5 -0.0000005019
Rotation coefficients for orbital 147 grp = 41 HG 3
1 -0.0000002737 2 1.0000000000 3 0.0000004046 4 0.0000008800
5 0.0000001000
Rotation coefficients for orbital 148 grp = 41 HG 4
1 0.0000007008 2 -0.0000000000 3 -0.0000004741 4 -0.1129380467
5 0.9936020318
Rotation coefficients for orbital 149 grp = 41 HG 5
1 0.0000004046 2 0.0000008857 3 0.0000002737 4 -0.9936020318
5 -0.1129380467
Rotation coefficients for orbital 150 grp = 42 HG 1
1 0.0000000901 2 -0.0000000117 3 0.0000000500 4 1.0000000000
5 0.0000000308
Rotation coefficients for orbital 151 grp = 42 HG 2
1 0.0000000373 2 0.0000000488 3 -1.0000000000 4 0.0000000500
5 0.0000000455
Rotation coefficients for orbital 152 grp = 42 HG 3
1 0.0000000384 2 -0.0000000918 3 0.0000000455 4 -0.0000000308
5 1.0000000000
Rotation coefficients for orbital 153 grp = 42 HG 4
1 -0.9229840536 2 -0.3848381956 3 -0.0000000532 4 0.0000000786
5 0.0000000001
Rotation coefficients for orbital 154 grp = 42 HG 5
1 -0.3848381956 2 0.9229840536 3 0.0000000307 4 0.0000000455
5 0.0000000995
Rotation coefficients for orbital 155 grp = 43 HU 1
1 1.0000000000 2 0.0000005167 3 0.0000003193 4 -0.0000008226
5 0.0000004632
Rotation coefficients for orbital 156 grp = 43 HU 2
1 -0.0000005167 2 1.0000000000 3 0.0000004720 4 -0.0000005496
5 -0.0000003253
Rotation coefficients for orbital 157 grp = 43 HU 3
1 0.0000003193 2 0.0000004720 3 -1.0000000000 4 -0.0000000112
5 0.0000010333
Rotation coefficients for orbital 158 grp = 43 HU 4
1 0.0000008738 2 0.0000000862 3 -0.0000008170 4 0.6208712178
5 -0.7839125786
Rotation coefficients for orbital 159 grp = 43 HU 5
1 -0.0000003573 2 -0.0000006328 3 -0.0000006327 4 -0.7839125786
5 -0.6208712178
Rotation coefficients for orbital 160 grp = 44 T2U 1
1 1.0000000000 2 -0.0000000000 3 0.0000000000
Rotation coefficients for orbital 161 grp = 44 T2U 2
1 -0.0000000000 2 -1.0000000000 3 0.0000000000
Rotation coefficients for orbital 162 grp = 44 T2U 3
1 -0.0000000000 2 0.0000000000 3 1.0000000000
Rotation coefficients for orbital 163 grp = 45 GU 1
1 0.0000004046 2 0.0000002737 3 -0.0000004428 4 1.0000000000
Rotation coefficients for orbital 164 grp = 45 GU 2
1 -0.0000002737 2 0.0000004046 3 1.0000000000 4 0.0000004428
Rotation coefficients for orbital 165 grp = 45 GU 3
1 -0.0000004429 2 1.0000000000 3 -0.0000004046 4 -0.0000002737
Rotation coefficients for orbital 166 grp = 45 GU 4
1 1.0000000000 2 0.0000004429 3 0.0000002737 4 -0.0000004046
Rotation coefficients for orbital 167 grp = 46 GG 1
1 1.0000000000 2 -0.0000004562 3 -0.0000007381 4 0.0000006743
Rotation coefficients for orbital 168 grp = 46 GG 2
1 0.0000007381 2 0.0000006743 3 1.0000000000 4 0.0000004562
Rotation coefficients for orbital 169 grp = 46 GG 3
1 0.0000004562 2 1.0000000000 3 -0.0000006743 4 -0.0000007381
Rotation coefficients for orbital 170 grp = 46 GG 4
1 0.0000006743 2 -0.0000007381 3 0.0000004562 4 -1.0000000000
Rotation coefficients for orbital 171 grp = 47 HG 1
1 -0.0000003649 2 1.0000000000 3 0.0000005905 4 -0.0000007816
5 -0.0000007437
Rotation coefficients for orbital 172 grp = 47 HG 2
1 -0.0000005394 2 -0.0000005905 3 1.0000000000 4 -0.0000007001
5 0.0000002063
Rotation coefficients for orbital 173 grp = 47 HG 3
1 1.0000000000 2 0.0000003649 3 0.0000005394 4 0.0000002773
5 -0.0000011479
Rotation coefficients for orbital 174 grp = 47 HG 4
1 0.0000000000 2 -0.0000009343 3 -0.0000006321 4 -0.9720480193
5 -0.2347821290
Rotation coefficients for orbital 175 grp = 47 HG 5
1 -0.0000011809 2 -0.0000005394 3 0.0000003649 4 0.2347821290
5 -0.9720480193
Rotation coefficients for orbital 176 grp = 48 HU 1
1 0.0000001986 2 0.0000003525 3 0.0000002214 4 -0.0000001368
5 1.0000000000
Rotation coefficients for orbital 177 grp = 48 HU 2
1 0.0000002737 2 0.0000000028 3 1.0000000000 4 -0.0000002023
5 -0.0000002214
Rotation coefficients for orbital 178 grp = 48 HU 3
1 -0.0000002254 2 0.0000003812 3 0.0000002023 4 1.0000000000
5 0.0000001368
Rotation coefficients for orbital 179 grp = 48 HU 4
1 -0.1247321588 2 -0.9921904497 3 0.0000000370 4 0.0000003501
5 0.0000003745
Rotation coefficients for orbital 180 grp = 48 HU 5
1 0.9921904497 2 -0.1247321588 3 -0.0000002712 4 0.0000002712
5 -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 = 17.3161 Delta time = 8.4993 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 = 0.61441727
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 = 0.65908524
Orbital 9 of T2U 1 symmetry normalization integral = 0.63353518
Orbital 10 of GG 1 symmetry normalization integral = 0.62420681
Orbital 11 of HG 1 symmetry normalization integral = 0.60230514
Orbital 12 of GU 1 symmetry normalization integral = 0.62301133
Orbital 13 of T2U 1 symmetry normalization integral = 0.60479313
Orbital 14 of HG 1 symmetry normalization integral = 0.59945700
Orbital 15 of T1U 1 symmetry normalization integral = 0.60300441
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 = 0.96411457
Orbital 21 of GU 1 symmetry normalization integral = 0.96560891
Orbital 22 of HG 1 symmetry normalization integral = 0.96262570
Orbital 23 of GG 1 symmetry normalization integral = 0.96444448
Orbital 24 of HU 1 symmetry normalization integral = 0.96497796
Orbital 25 of T1U 1 symmetry normalization integral = 0.97700635
Orbital 26 of T2U 1 symmetry normalization integral = 0.98031925
Orbital 27 of HG 1 symmetry normalization integral = 0.97372724
Orbital 28 of T1G 1 symmetry normalization integral = 0.96669767
Orbital 29 of AG 1 symmetry normalization integral = 0.99288774
Orbital 30 of GG 1 symmetry normalization integral = 0.98193022
Orbital 31 of HU 1 symmetry normalization integral = 0.97575542
Orbital 32 of T1U 1 symmetry normalization integral = 0.98971985
Orbital 33 of T2U 1 symmetry normalization integral = 0.99076400
Orbital 34 of AG 1 symmetry normalization integral = 0.99730451
Orbital 35 of GU 1 symmetry normalization integral = 0.98462318
Orbital 36 of HG 1 symmetry normalization integral = 0.98687886
Orbital 37 of T1U 1 symmetry normalization integral = 0.99765459
Orbital 38 of GG 1 symmetry normalization integral = 0.98315094
Orbital 39 of T2G 1 symmetry normalization integral = 0.98361881
Orbital 40 of GU 1 symmetry normalization integral = 0.98488602
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 = 0.98773352
Orbital 44 of T2U 1 symmetry normalization integral = 0.99812285
Orbital 45 of GU 1 symmetry normalization integral = 0.99815938
Orbital 46 of GG 1 symmetry normalization integral = 0.99799594
Orbital 47 of HG 1 symmetry normalization integral = 0.99770614
Orbital 48 of HU 1 symmetry normalization integral = 0.99804930
Time Now = 21.8339 Delta time = 4.5178 End ExpOrb
+ Command GetPot
+
----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------
Total density = 360.00006919
Time Now = 22.0326 Delta time = 0.1987 End Den
----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------
vasymp = 0.36000007E+03 facnorm = 0.99999981E+00
Time Now = 22.1362 Delta time = 0.1036 Electronic part
Time Now = 22.2465 Delta time = 0.1104 End StPot
----------------------------------------------------------------------
vcppol - VCP polarization potential program
----------------------------------------------------------------------
Time Now = 22.3066 Delta time = 0.0600 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 = 22.3257 Delta time = 0.0192 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) = 22
Number of partial waves in the asymptotic region (npasym) = 8
Number of orthogonality constraints (NOrthUse) = 0
Number of different asymptotic potentials = 3
Maximum number of asymptotic partial waves = 276
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) = 22
Higest l used in the asymptotic potential (lpzb) = 44
Maximum L used in the homogeneous solution (LMaxHomo) = 22
Number of partial waves in the homogeneous solution (npHomo) = 8
Time Now = 22.3628 Delta time = 0.0371 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 = 0 1/r^n n = 4 StPot(RMax) = 0.17763568E-13 Asymp Coef = 0.27157180E-08 (eV Angs^(n))
i = 2 lval = 2 1/r^n n = 3 StPot(RMax) = 0.71313956E-06 Asymp Moment = -0.34796569E-03 (e Angs^(n-1))
i = 3 lval = 2 1/r^n n = 3 StPot(RMax) = -0.31019574E-05 Asymp Moment = 0.15135533E-02 (e Angs^(n-1))
i = 4 lval = 4 1/r^n n = 5 StPot(RMax) = 0.29155236E-06 Asymp Moment = -0.19193442E-01 (e Angs^(n-1))
i = 5 lval = 4 1/r^n n = 5 StPot(RMax) = 0.77395769E-07 Asymp Moment = -0.50951096E-02 (e Angs^(n-1))
i = 6 lval = 4 1/r^n n = 5 StPot(RMax) = 0.22071773E-06 Asymp Moment = -0.14530265E-01 (e Angs^(n-1))
For potential 2
i = 1 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.78715409E-15
i = 2 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.78844974E-15
i = 3 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.79102057E-15
i = 4 exps = -0.65442491E+02 -0.20000000E+01 stpote = -0.79482599E-15
For potential 3
i = 1 exps = -0.24895920E+01 -0.15387662E+00 stpote = -0.38931208E-05
i = 2 exps = -0.24895232E+01 -0.15387809E+00 stpote = -0.38951723E-05
i = 3 exps = -0.24893871E+01 -0.15388101E+00 stpote = -0.38992405E-05
i = 4 exps = -0.24891861E+01 -0.15388537E+00 stpote = -0.39052565E-05
Number of asymptotic regions = 7
Final point in integration = 0.69891722E+02 Angstroms
Time Now = 25.9430 Delta time = 3.5802 End SolveHomo
REAL PART - Final K matrix
ROW 1
0.19292474E+01 0.94667841E-03
ROW 2
0.94667862E-03 0.36608329E-03
eigenphases
0.3656187E-03 0.1092587E+01
eigenphase sum 0.109295E+01 scattering length= -7.12258
eps+pi 0.423455E+01 eps+2*pi 0.737614E+01
MaxIter = 8 c.s. = 37.73837084 rmsk= 0.00000003 Abs eps 0.15294036E-05 Rel eps 0.14715358E-07
Time Now = 184.8097 Delta time = 158.8668 End ScatStab
Time Now = 184.8111 Delta time = 0.0013 Finalize