Execution on n0180.lr6
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ePolyScat Version E3
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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).
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Starting at 2022-01-14 20:27:12.261 (GMT -0800)
Using 20 processors
Current git commit sha-1 836b26dfd5ffae0073e0f736b518bccf827345c3
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+ Start of Input Records
#
# input file for test33
#
# BF3 Three dimensional vibrational average with non-linear fit
#
IPot 21.5 # IPot, ionization potential
VibAveNInp
3 2 # DimModes number of modes, VibType = 1 for harmonic, = 2 for Morse expansion
11 11 11 # NumXV - number of points in each dimension used to define the geometries of the photoionization calcs
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # XV - computed matrix elements are defined
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # on a direct product grid of the points given
-0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 # This is the "X" coordinate system
-9.728536137257 16.8503188729994 13.3540794094839 # XtoQDef - transformation from the "X"
19.457072274514 0.0000000000000 13.3540794094839
-9.728536137257 -16.8503188729994 13.3540794094839
1558.0 1558.0 949.4 # OmegaQDef, frequencies used in the calculation of the "Q" coordinates
0.0 0.0 0.0 # XEIni, position of the minimum for the initial states in the "X" coordinate system
1463. 1463. 888.0 # OmegaIni, cm-1, frequency of initial state vibrations, or of the harmonic basis in the Morse
# potential calculation
2.153587085E-02 2.153587085E-02 2.153587085E-02 # XEIon, displacement to get ion normal modes in the "X" coordinates
2040.6 2040.6 806.6 # OmegaIon, cm-1, frequency of ion normal modes
7 7 7 # VMax_Ini, number of harmonic oscillator functions in each "Q" mode used in the initial state
7 7 7 # VMax_Ion, number of basis functions in the ion state.
1 8 # Nv_Ini_Out, Nv_Ion_Out, number of vibrational state, ordered by eigen value to compute the
# matrix elements over for the initial and ion states
20 # number of terms in the initial state potential
2.710681030E+00 2.710681030E+00 2.710681030E+00 # beta
-5.982498928E-03 -5.982498928E-03 -5.982498928E-03 # x0
2.535000732E+01 0 0 0
-1.048578508E+03 1 0 0
-1.048578508E+03 0 1 0
-1.048578508E+03 0 0 1
4.954999915E+04 2 0 0
4.954999915E+04 0 2 0
4.954999915E+04 0 0 2
-4.378422603E+02 3 0 0
-4.378422603E+02 0 3 0
-4.378422603E+02 0 0 3
-1.714647099E+04 1 1 0
-1.714647099E+04 0 1 1
-1.714647099E+04 1 0 1
-3.834751155E+04 1 1 1
1.053988196E+04 2 1 0
1.053988196E+04 2 0 1
1.053988196E+04 1 2 0
1.053988196E+04 0 2 1
1.053988196E+04 1 0 2
1.053988196E+04 0 1 2
20 # number of terms in the ion potential
3.068549333E+00 3.068549333E+00 3.068549333E+00 # beta
1.233176510E-01 1.233176510E-01 1.233176510E-01 # x0
5.029058022E+03 0 0 0
9.543881011E+03 1 0 0
9.543881011E+03 0 1 0
9.543881011E+03 0 0 1
3.971616237E+04 2 0 0
3.971616237E+04 0 2 0
3.971616237E+04 0 0 2
-1.297849938E+03 3 0 0
-1.297849938E+03 0 3 0
-1.297849938E+03 0 0 3
-2.506928176E+04 1 1 0
-2.506928176E+04 0 1 1
-2.506928176E+04 1 0 1
-5.223755821E+04 1 1 1
1.083725651E+04 2 1 0
1.083725651E+04 2 0 1
1.083725651E+04 1 2 0
1.083725651E+04 0 2 1
1.083725651E+04 1 0 2
1.083725651E+04 0 1 2
64 -.2 .4 # grid for vibrational integration
64 -.2 .4
64 -.2 .4
80. # parameter for cutoff function
55 # NumXVTotal, number of geometries considered
1 6 6
2 6 6
3 6 6
4 6 6
5 6 6
7 6 6
8 6 6
9 6 6
10 6 6
11 6 6
6 1 6
6 2 6
6 3 6
6 4 6
6 5 6
6 7 6
6 8 6
6 9 6
6 10 6
6 11 6
6 6 1
6 6 2
6 6 3
6 6 4
6 6 5
6 6 7
6 6 8
6 6 9
6 6 10
6 6 11
3 3 3
4 4 4
5 5 5
6 6 6
7 7 7
8 8 8
9 9 9
3 3 9
4 4 8
5 5 7
7 7 5
8 8 4
9 9 3
3 9 3
4 8 4
5 7 5
7 5 7
8 4 8
9 3 9
9 3 3
8 4 4
7 5 5
5 7 7
4 8 8
3 9 9
1 # X_nType = 1 for Gaussian quadrature
16 -.15 .15
16 -.15 .15
16 -.15 .15
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d10.idy' 1.0 0
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d06.idy' 1.0 0
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d02.idy' 1.0 0
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d00.idy' 1.0 2 1 180. 3 180.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d02.idy' 1.0 2 1 180. 3 180.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d06.idy' 1.0 2 1 180. 3 180.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d10.idy' 1.0 2 1 180. 3 180.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 270.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 30.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 150.
'/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 150.
1 30 0 6 0 # NFitStep, NLIterMax, WeightsNLFlag, WeightsIdyFlag, WeightsEnergy
7 1000000. # only use matrix element 7, 101, 4, 97, 2, 94 to optimize
101 1000000.
4 1000000.
97 1000000.
2 1000000.
94 1000000.
2
10 4
1 1 1.0 0 0 0 0 1
1 1 1.0 0 1 0 0 1
1 1 1.0 0 0 1 0 1
1 1 1.0 0 0 0 1 1
1 1 1.0 0 2 0 0 1
1 1 1.0 0 0 2 0 1
1 1 1.0 0 0 0 2 1
1 1 1.0 0 1 1 0 1
1 1 1.0 0 1 0 1 1
1 1 1.0 0 0 1 1 1
1 1 1.0 1 0 0 0 0
1 1 1.0 0 0 0 0 1
3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 1
6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 1
10 4
1 1 1.0 0 0 0 0 1
1 1 1.0 0 1 0 0 1
1 1 1.0 0 0 1 0 1
1 1 1.0 0 0 0 1 1
1 1 1.0 0 2 0 0 1
1 1 1.0 0 0 2 0 1
1 1 1.0 0 0 0 2 1
1 1 1.0 0 1 1 0 1
1 1 1.0 0 1 0 1 1
1 1 1.0 0 0 1 1 1
1 1 1.0 1 0 0 0 0
1 1 1.0 0 0 0 0 -1 1 2
3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 -1 1 3
6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 -1 -1 4
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
-0.1364901543E+02 -0.2546985586E+01
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
0.1364901543E+02 0.2546985586E+01
# reference parameters
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
-0.1364901543E+02 -0.2546985586E+01
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
0.1364901543E+02 0.2546985586E+01
16 -4
1 1 1.0 1 1 1 # 1
1 1 1.0 2 1 1 # 2
1 1 1.0 1 2 1 # 3
1 1 1.0 1 1 2 # 4
1 1 1.0 3 1 1 # 5
1 1 1.0 1 3 1 # 6
1 1 1.0 1 1 3 # 7
1 1 1.0 2 2 1 # 8
1 1 1.0 2 1 2 # 9
1 1 1.0 1 2 2 # 10
1 1 1.0 4 1 1 # 11
1 1 1.0 1 4 1 # 12
1 1 1.0 1 1 4 # 13
2 1 1.0 3 2 1 1.0 1 2 3 # 14
2 1 1.0 3 1 2 1.0 1 3 2 # 15
2 1 1.0 2 1 3 1.0 2 3 1 # 16
0.006 0.04 # EpsNLFit, Gamma
3 1. 28.5 # do all energies # usually 301
4 10 1000. 3.0 # interp type (Spline), OrderX EpsNLFit, WeightsMax for last interpolation
1 1 1.0 1 1 1
1 1 1.0 2 1 1
1 1 1.0 1 2 1
1 1 1.0 1 1 2
1 1 1.0 3 1 1
1 1 1.0 1 3 1
1 1 1.0 1 1 3
1 1 1.0 2 2 1
1 1 1.0 2 1 2
1 1 1.0 1 2 2
7 0.1 # number of rays, cut off for smallest spline sample
1.0 1.0 1.0
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
-1.0 1.0 1.0
1.0 -1.0 1.0
1.0 1.0 -1.0
VibAveN
+ End of input reached
+ Data Record IPot - 21.5
+ Data Record VibAveNInp
+ 3 2 / 11 11 11 / -0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18
+ -0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18 / -0.18 -0.14 -.10 -.06 -.02 0. .02 .06 .10 0.14 0.18
+ -9.728536137257 16.8503188729994 13.3540794094839 / 19.457072274514 0.0000000000000 13.3540794094839
+ -9.728536137257 -16.8503188729994 13.3540794094839 / 1558.0 1558.0 949.4 / 0.0 0.0 0.0 / 1463. 1463. 888.0
+ 2.153587085E-02 2.153587085E-02 2.153587085E-02 / 2040.6 2040.6 806.6 / 7 7 7 / 7 7 7 / 1 8 / 20
+ 2.710681030E+00 2.710681030E+00 2.710681030E+00 / -5.982498928E-03 -5.982498928E-03 -5.982498928E-03
+ 2.535000732E+01 0 0 0 / -1.048578508E+03 1 0 0
+ -1.048578508E+03 0 1 0 / -1.048578508E+03 0 0 1
+ 4.954999915E+04 2 0 0 / 4.954999915E+04 0 2 0
+ 4.954999915E+04 0 0 2 / -4.378422603E+02 3 0 0
+ -4.378422603E+02 0 3 0 / -4.378422603E+02 0 0 3
+ -1.714647099E+04 1 1 0 / -1.714647099E+04 0 1 1
+ -1.714647099E+04 1 0 1 / -3.834751155E+04 1 1 1
+ 1.053988196E+04 2 1 0 / 1.053988196E+04 2 0 1
+ 1.053988196E+04 1 2 0 / 1.053988196E+04 0 2 1
+ 1.053988196E+04 1 0 2 / 1.053988196E+04 0 1 2 / 20
+ 3.068549333E+00 3.068549333E+00 3.068549333E+00 / 1.233176510E-01 1.233176510E-01 1.233176510E-01
+ 5.029058022E+03 0 0 0 / 9.543881011E+03 1 0 0
+ 9.543881011E+03 0 1 0 / 9.543881011E+03 0 0 1
+ 3.971616237E+04 2 0 0 / 3.971616237E+04 0 2 0
+ 3.971616237E+04 0 0 2 / -1.297849938E+03 3 0 0
+ -1.297849938E+03 0 3 0 / -1.297849938E+03 0 0 3
+ -2.506928176E+04 1 1 0 / -2.506928176E+04 0 1 1
+ -2.506928176E+04 1 0 1 / -5.223755821E+04 1 1 1
+ 1.083725651E+04 2 1 0 / 1.083725651E+04 2 0 1
+ 1.083725651E+04 1 2 0 / 1.083725651E+04 0 2 1
+ 1.083725651E+04 1 0 2 / 1.083725651E+04 0 1 2 / 64 -.2 .4 / 64 -.2 .4
+ 64 -.2 .4 / 80. / 55 / 1 6 6 / 2 6 6 / 3 6 6 / 4 6 6 / 5 6 6 / 7 6 6 / 8 6 6 / 9 6 6 / 10 6 6
+ 11 6 6 / 6 1 6 / 6 2 6 / 6 3 6 / 6 4 6 / 6 5 6 / 6 7 6 / 6 8 6 / 6 9 6 / 6 10 6 / 6 11 6 / 6 6 1
+ 6 6 2 / 6 6 3 / 6 6 4 / 6 6 5 / 6 6 7 / 6 6 8 / 6 6 9 / 6 6 10 / 6 6 11 / 3 3 3 / 4 4 4 / 5 5 5
+ 6 6 6 / 7 7 7 / 8 8 8 / 9 9 9 / 3 3 9 / 4 4 8 / 5 5 7 / 7 7 5 / 8 8 4 / 9 9 3 / 3 9 3 / 4 8 4
+ 5 7 5 / 7 5 7 / 8 4 8 / 9 3 9 / 9 3 3 / 8 4 4 / 7 5 5 / 5 7 7 / 4 8 8 / 3 9 9 / 1 / 16 -.15 .15
+ 16 -.15 .15 / 16 -.15 .15
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d10.idy' 1.0 0
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d06.idy' 1.0 0
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d02.idy' 1.0 0
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d00.idy' 1.0 2 1 180. 3 180.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d02.idy' 1.0 2 1 180. 3 180.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d06.idy' 1.0 2 1 180. 3 180.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d10.idy' 1.0 2 1 180. 3 180.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 270.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 30.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy' 1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy' -1.0 2 2 270. 3 150.
+ '/global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy' -1.0 2 2 270. 3 150. / 1 30 0 6 0
+ 7 1000000. / 101 1000000. / 4 1000000. / 97 1000000. / 2 1000000. / 94 1000000. / 2 / 10 4
+ 1 1 1.0 0 0 0 0 1 / 1 1 1.0 0 1 0 0 1 / 1 1 1.0 0 0 1 0 1
+ 1 1 1.0 0 0 0 1 1 / 1 1 1.0 0 2 0 0 1 / 1 1 1.0 0 0 2 0 1
+ 1 1 1.0 0 0 0 2 1 / 1 1 1.0 0 1 1 0 1 / 1 1 1.0 0 1 0 1 1
+ 1 1 1.0 0 0 1 1 1 / 1 1 1.0 1 0 0 0 0 / 1 1 1.0 0 0 0 0 1
+ 3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 1
+ 6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 1 / 10 4
+ 1 1 1.0 0 0 0 0 1 / 1 1 1.0 0 1 0 0 1 / 1 1 1.0 0 0 1 0 1
+ 1 1 1.0 0 0 0 1 1 / 1 1 1.0 0 2 0 0 1 / 1 1 1.0 0 0 2 0 1
+ 1 1 1.0 0 0 0 2 1 / 1 1 1.0 0 1 1 0 1 / 1 1 1.0 0 1 0 1 1
+ 1 1 1.0 0 0 1 1 1 / 1 1 1.0 1 0 0 0 0 / 1 1 1.0 0 0 0 0 -1 1 2
+ 3 1 1.0 0 1 0 0 1.0 0 0 1 0 1.0 0 0 0 1 -1 1 3
+ 6 -1 2.0 0 2 0 0 2.0 0 0 2 0 2.0 0 0 0 2 -2.0 0 1 1 0 -2.0 0 1 0 1 -2.0 0 0 1 1 -1 -1 4
+ 0.1000000000E+01 0.0000000000E+00 / -0.8041253604E+01 -0.2524387281E+01 / 0.1134731500E+02 0.1510723883E+01
+ -0.1364901543E+02 -0.2546985586E+01 / 0.1000000000E+01 0.0000000000E+00 / -0.8041253604E+01 -0.2524387281E+01
+ 0.1134731500E+02 0.1510723883E+01 / 0.1364901543E+02 0.2546985586E+01 / 0.1000000000E+01 0.0000000000E+00
+ -0.8041253604E+01 -0.2524387281E+01 / 0.1134731500E+02 0.1510723883E+01 / -0.1364901543E+02 -0.2546985586E+01
+ 0.1000000000E+01 0.0000000000E+00 / -0.8041253604E+01 -0.2524387281E+01 / 0.1134731500E+02 0.1510723883E+01
+ 0.1364901543E+02 0.2546985586E+01 / 16 -4 / 1 1 1.0 1 1 1 / 1 1 1.0 2 1 1 / 1 1 1.0 1 2 1 / 1 1 1.0 1 1 2
+ 1 1 1.0 3 1 1 / 1 1 1.0 1 3 1 / 1 1 1.0 1 1 3 / 1 1 1.0 2 2 1 / 1 1 1.0 2 1 2 / 1 1 1.0 1 2 2 / 1 1 1.0 4 1 1
+ 1 1 1.0 1 4 1 / 1 1 1.0 1 1 4 / 2 1 1.0 3 2 1 1.0 1 2 3 / 2 1 1.0 3 1 2 1.0 1 3 2 / 2 1 1.0 2 1 3 1.0 2 3 1
+ 0.006 0.04 / 3 1. 28.5 / 4 10 1000. 3.0 / 1 1 1.0 1 1 1 / 1 1 1.0 2 1 1 / 1 1 1.0 1 2 1 / 1 1 1.0 1 1 2
+ 1 1 1.0 3 1 1 / 1 1 1.0 1 3 1 / 1 1 1.0 1 1 3 / 1 1 1.0 2 2 1 / 1 1 1.0 2 1 2 / 1 1 1.0 1 2 2 / 7 0.1
+ 1.0 1.0 1.0 / 1.0 0.0 0.0 / 0.0 1.0 0.0 / 0.0 0.0 1.0 / -1.0 1.0 1.0 / 1.0 -1.0 1.0 / 1.0 1.0 -1.0
+ Command VibAveN
+
----------------------------------------------------------------------
VibAveN - compute photoionization cross section with vibrational averaging with N modes
----------------------------------------------------------------------
Ionization potential (IPot) = 21.5000 eV
Use all asympotic partial waves in continuum (LMaxK) = -1
Number modes and generalized coordinates (DimModes) = 3
Treatement of vibrational modes (VibType) (1 for harmonic, 2 for morse expansion) = 2
Number of values of the generalized coordinate 1 = 11
Number of values of the generalized coordinate 2 = 11
Number of values of the generalized coordinate 3 = 11
Coord 1 Values of X:
-0.18000 -0.14000 -0.10000 -0.06000 -0.02000 0.00000 0.02000 0.06000
0.10000 0.14000 0.18000
Coord 2 Values of X:
-0.18000 -0.14000 -0.10000 -0.06000 -0.02000 0.00000 0.02000 0.06000
0.10000 0.14000 0.18000
Coord 3 Values of X:
-0.18000 -0.14000 -0.10000 -0.06000 -0.02000 0.00000 0.02000 0.06000
0.10000 0.14000 0.18000
Transformation from input coordinates to reference normal modes (Q(Def) = T*(X-Xe))
Normal Mode 1 -0.97285361E+01 0.19457072E+02 -0.97285361E+01
Normal Mode 2 0.16850319E+02 0.00000000E+00 -0.16850319E+02
Normal Mode 3 0.13354079E+02 0.13354079E+02 0.13354079E+02
Oscillator frequency in the used to define Q(Def) coordinates for mode 1 = 0.15580000E+04 cm-1
Oscillator frequency in the used to define Q(Def) coordinates for mode 2 = 0.15580000E+04 cm-1
Oscillator frequency in the used to define Q(Def) coordinates for mode 3 = 0.94940000E+03 cm-1
Minimum of the initial state in the X( 1) coordintae = 0.00000000E+00 Angs
Minimum of the initial state in the X( 2) coordintae = 0.00000000E+00 Angs
Minimum of the initial state in the X( 3) coordintae = 0.00000000E+00 Angs
Oscillator frequency in the initial state for mode 1 = 0.14630000E+04 cm-1
Oscillator frequency in the initial state for mode 2 = 0.14630000E+04 cm-1
Oscillator frequency in the initial state for mode 3 = 0.88800000E+03 cm-1
Minimum of the ion state in the X( 1) coordintae = 0.21535871E-01 Angs
Minimum of the ion state in the X( 2) coordintae = 0.21535871E-01 Angs
Minimum of the ion state in the X( 3) coordintae = 0.21535871E-01 Angs
Oscillator frequency in the ion state for mode 1 = 0.20406000E+04 cm-1
Oscillator frequency in the ion state for mode 2 = 0.20406000E+04 cm-1
Oscillator frequency in the ion state for mode 3 = 0.80660000E+03 cm-1
Transformation from input coordinates to initial state normal modes (Q(Ini) = T*(X-Xe))
Normal Mode 1 -0.94272697E+01 0.18854539E+02 -0.94272697E+01
Normal Mode 2 0.16328510E+02 0.00000000E+00 -0.16328510E+02
Normal Mode 3 0.12915042E+02 0.12915042E+02 0.12915042E+02
Transformation from input coordinates to ion state normal modes (Q(Ion) = T*(X-Xe))
Normal Mode 1 -0.11133782E+02 0.22267564E+02 -0.11133782E+02
Normal Mode 2 0.19284276E+02 0.00000000E+00 -0.19284276E+02
Normal Mode 3 0.12308878E+02 0.12308878E+02 0.12308878E+02
Maximum vibrational quantum number in each normal mode for the initial state = 7 7 7
Maximum vibrational quantum number in each normal mode for the ion state = 7 7 7
Number of the initial states (Nv_Ini_Out) = 1 and of ion states (Nv_Ion_Out) = 8
Number of terms in the initial state potential = 20
Initial state morse potential exponents
0.27106810E+01 0.27106810E+01 0.27106810E+01
Initial state morse potential expansion point
-0.59824989E-02 -0.59824989E-02 -0.59824989E-02
Initial state potential definition
0.25350007E+02 0 0 0
-0.10485785E+04 1 0 0
-0.10485785E+04 0 1 0
-0.10485785E+04 0 0 1
0.49549999E+05 2 0 0
0.49549999E+05 0 2 0
0.49549999E+05 0 0 2
-0.43784226E+03 3 0 0
-0.43784226E+03 0 3 0
-0.43784226E+03 0 0 3
-0.17146471E+05 1 1 0
-0.17146471E+05 0 1 1
-0.17146471E+05 1 0 1
-0.38347512E+05 1 1 1
0.10539882E+05 2 1 0
0.10539882E+05 2 0 1
0.10539882E+05 1 2 0
0.10539882E+05 0 2 1
0.10539882E+05 1 0 2
0.10539882E+05 0 1 2
Number of terms in the ion state potential = 20
Ion state morse potential exponents
0.30685493E+01 0.30685493E+01 0.30685493E+01
Ion state morse potential expansion point
0.12331765E+00 0.12331765E+00 0.12331765E+00
Iontial state potential definition
0.50290580E+04 0 0 0
0.95438810E+04 1 0 0
0.95438810E+04 0 1 0
0.95438810E+04 0 0 1
0.39716162E+05 2 0 0
0.39716162E+05 0 2 0
0.39716162E+05 0 0 2
-0.12978499E+04 3 0 0
-0.12978499E+04 0 3 0
-0.12978499E+04 0 0 3
-0.25069282E+05 1 1 0
-0.25069282E+05 0 1 1
-0.25069282E+05 1 0 1
-0.52237558E+05 1 1 1
0.10837257E+05 2 1 0
0.10837257E+05 2 0 1
0.10837257E+05 1 2 0
0.10837257E+05 0 2 1
0.10837257E+05 1 0 2
0.10837257E+05 0 1 2
Use Gaussian quadrature grid in the computation of the vibrational states
For mode 1 Number of Points = 64 First point = -0.20000000E+00 Last Point = 0.40000000E+00
For mode 2 Number of Points = 64 First point = -0.20000000E+00 Last Point = 0.40000000E+00
For mode 3 Number of Points = 64 First point = -0.20000000E+00 Last Point = 0.40000000E+00
Exponetial parameter for cutoff functions used on the harmonic oscillator functions (alpha) = 0.80000000E+02
Number of different geometries at which the cross sections have been computed (NumXVTotal) = 55
If NumXVTotal == 0) then only do vibrational part of the problem
If NumXVTotal == -1) then use direct product grid
Coordinates for each geometry
geometry 1 indices = 1 6 6
geometry 2 indices = 2 6 6
geometry 3 indices = 3 6 6
geometry 4 indices = 4 6 6
geometry 5 indices = 5 6 6
geometry 6 indices = 7 6 6
geometry 7 indices = 8 6 6
geometry 8 indices = 9 6 6
geometry 9 indices = 10 6 6
geometry 10 indices = 11 6 6
geometry 11 indices = 6 1 6
geometry 12 indices = 6 2 6
geometry 13 indices = 6 3 6
geometry 14 indices = 6 4 6
geometry 15 indices = 6 5 6
geometry 16 indices = 6 7 6
geometry 17 indices = 6 8 6
geometry 18 indices = 6 9 6
geometry 19 indices = 6 10 6
geometry 20 indices = 6 11 6
geometry 21 indices = 6 6 1
geometry 22 indices = 6 6 2
geometry 23 indices = 6 6 3
geometry 24 indices = 6 6 4
geometry 25 indices = 6 6 5
geometry 26 indices = 6 6 7
geometry 27 indices = 6 6 8
geometry 28 indices = 6 6 9
geometry 29 indices = 6 6 10
geometry 30 indices = 6 6 11
geometry 31 indices = 3 3 3
geometry 32 indices = 4 4 4
geometry 33 indices = 5 5 5
geometry 34 indices = 6 6 6
geometry 35 indices = 7 7 7
geometry 36 indices = 8 8 8
geometry 37 indices = 9 9 9
geometry 38 indices = 3 3 9
geometry 39 indices = 4 4 8
geometry 40 indices = 5 5 7
geometry 41 indices = 7 7 5
geometry 42 indices = 8 8 4
geometry 43 indices = 9 9 3
geometry 44 indices = 3 9 3
geometry 45 indices = 4 8 4
geometry 46 indices = 5 7 5
geometry 47 indices = 7 5 7
geometry 48 indices = 8 4 8
geometry 49 indices = 9 3 9
geometry 50 indices = 9 3 3
geometry 51 indices = 8 4 4
geometry 52 indices = 7 5 5
geometry 53 indices = 5 7 7
geometry 54 indices = 4 8 8
geometry 55 indices = 3 9 9
X_nType = 1 use Gauss quadrature
For mode 1 Number of Points = 16 First point = -0.15000000E+00 Last Point = 0.15000000E+00
For mode 2 Number of Points = 16 First point = -0.15000000E+00 Last Point = 0.15000000E+00
For mode 3 Number of Points = 16 First point = -0.15000000E+00 Last Point = 0.15000000E+00
Geom 1 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
XV = -0.18000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 2 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
XV = -0.14000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 3 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
XV = -0.10000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 4 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
XV = -0.60000000E-01 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 5 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
XV = -0.20000000E-01 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 6 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
XV = 0.20000000E-01 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 7 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
XV = 0.60000000E-01 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 8 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
XV = 0.10000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 9 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
XV = 0.14000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 10 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
XV = 0.18000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 11 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
XV = 0.00000000E+00 -0.18000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 12 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
XV = 0.00000000E+00 -0.14000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 13 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
XV = 0.00000000E+00 -0.10000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 14 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
XV = 0.00000000E+00 -0.60000000E-01 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 15 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
XV = 0.00000000E+00 -0.20000000E-01 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 16 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
XV = 0.00000000E+00 0.20000000E-01 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 17 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
XV = 0.00000000E+00 0.60000000E-01 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 18 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
XV = 0.00000000E+00 0.10000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 19 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
XV = 0.00000000E+00 0.14000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 20 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
XV = 0.00000000E+00 0.18000000E+00 0.00000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 21 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
XV = 0.00000000E+00 0.00000000E+00 -0.18000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 22 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
XV = 0.00000000E+00 0.00000000E+00 -0.14000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 23 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
XV = 0.00000000E+00 0.00000000E+00 -0.10000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 24 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
XV = 0.00000000E+00 0.00000000E+00 -0.60000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 25 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
XV = 0.00000000E+00 0.00000000E+00 -0.20000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 26 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
XV = 0.00000000E+00 0.00000000E+00 0.20000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 27 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
XV = 0.00000000E+00 0.00000000E+00 0.60000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 28 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
XV = 0.00000000E+00 0.00000000E+00 0.10000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 29 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
XV = 0.00000000E+00 0.00000000E+00 0.14000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 30 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
XV = 0.00000000E+00 0.00000000E+00 0.18000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 31 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d10.idy
XV = -0.10000000E+00 -0.10000000E+00 -0.10000000E+00
Perform no rotations
Geom 32 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d06.idy
XV = -0.60000000E-01 -0.60000000E-01 -0.60000000E-01
Perform no rotations
Geom 33 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d02.idy
XV = -0.20000000E-01 -0.20000000E-01 -0.20000000E-01
Perform no rotations
Geom 34 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d00.idy
XV = 0.00000000E+00 0.00000000E+00 0.00000000E+00
Perform 2 rotations
1 180.00000
3 180.00000
Geom 35 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d02.idy
XV = 0.20000000E-01 0.20000000E-01 0.20000000E-01
Perform 2 rotations
1 180.00000
3 180.00000
Geom 36 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d06.idy
XV = 0.60000000E-01 0.60000000E-01 0.60000000E-01
Perform 2 rotations
1 180.00000
3 180.00000
Geom 37 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d10.idy
XV = 0.10000000E+00 0.10000000E+00 0.10000000E+00
Perform 2 rotations
1 180.00000
3 180.00000
Geom 38 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
XV = -0.10000000E+00 -0.10000000E+00 0.10000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 39 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
XV = -0.60000000E-01 -0.60000000E-01 0.60000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 40 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
XV = -0.20000000E-01 -0.20000000E-01 0.20000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 41 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
XV = 0.20000000E-01 0.20000000E-01 -0.20000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 42 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
XV = 0.60000000E-01 0.60000000E-01 -0.60000000E-01
Perform 2 rotations
2 270.00000
3 270.00000
Geom 43 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
XV = 0.10000000E+00 0.10000000E+00 -0.10000000E+00
Perform 2 rotations
2 270.00000
3 270.00000
Geom 44 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
XV = -0.10000000E+00 0.10000000E+00 -0.10000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 45 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
XV = -0.60000000E-01 0.60000000E-01 -0.60000000E-01
Perform 2 rotations
2 270.00000
3 30.00000
Geom 46 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
XV = -0.20000000E-01 0.20000000E-01 -0.20000000E-01
Perform 2 rotations
2 270.00000
3 30.00000
Geom 47 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
XV = 0.20000000E-01 -0.20000000E-01 0.20000000E-01
Perform 2 rotations
2 270.00000
3 30.00000
Geom 48 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
XV = 0.60000000E-01 -0.60000000E-01 0.60000000E-01
Perform 2 rotations
2 270.00000
3 30.00000
Geom 49 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
XV = 0.10000000E+00 -0.10000000E+00 0.10000000E+00
Perform 2 rotations
2 270.00000
3 30.00000
Geom 50 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
XV = 0.10000000E+00 -0.10000000E+00 -0.10000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Geom 51 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
XV = 0.60000000E-01 -0.60000000E-01 -0.60000000E-01
Perform 2 rotations
2 270.00000
3 150.00000
Geom 52 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
XV = 0.20000000E-01 -0.20000000E-01 -0.20000000E-01
Perform 2 rotations
2 270.00000
3 150.00000
Geom 53 Phase Fix = 1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
XV = -0.20000000E-01 0.20000000E-01 0.20000000E-01
Perform 2 rotations
2 270.00000
3 150.00000
Geom 54 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
XV = -0.60000000E-01 0.60000000E-01 0.60000000E-01
Perform 2 rotations
2 270.00000
3 150.00000
Geom 55 Phase Fix = -1.000 File is = /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
XV = -0.10000000E+00 0.10000000E+00 0.10000000E+00
Perform 2 rotations
2 270.00000
3 150.00000
Number of steps in the fitting procedure = 1
Maximum number of iterations in the non-linear optimization = 30
Flag to indicate that differnt weights for different points are needed = 0
Flag to indicate the number of matrix elements that get weights other than 1.0 = 6
Flag to indicate number of energies that get weights other than 1.0 = 0
Weights in non-linear fitting different than 1.0 by matrixelement
7 0.10000000E+07 101 0.10000000E+07 4 0.10000000E+07 97 0.10000000E+07
2 0.10000000E+07 94 0.10000000E+07
Number of terms in the global fitting function at each step = 2
Term 1
Number of factors in the numerator = 10
Number of factors in the denominator = 4
Term 1 Numerator Factor 1 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 0
Term 1 Numerator Factor 2 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 0
Term 1 Numerator Factor 3 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 0
Term 1 Numerator Factor 4 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 1
Term 1 Numerator Factor 5 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 2 0 0
Term 1 Numerator Factor 6 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 2 0
Term 1 Numerator Factor 7 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 2
Term 1 Numerator Factor 8 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 1 0
Term 1 Numerator Factor 9 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 1
Term 1 Numerator Factor 10 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 1
Term 1 Denominator Factor 1 vary step = 0 n = 1 pow = 1
Value = 0.10000000E+01 0.00000000E+00 Reference Value = 0.10000000E+01 0.00000000E+00
1 Coef = 1.00000 exp for E = 1 exp for modes = 0 0 0
Term 1 Denominator Factor 2 vary step = 1 n = 1 pow = 1
Value = -0.80412536E+01 -0.25243873E+01 Reference Value = -0.80412536E+01 -0.25243873E+01
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 0
Term 1 Denominator Factor 3 vary step = 1 n = 3 pow = 1
Value = 0.11347315E+02 0.15107239E+01 Reference Value = 0.11347315E+02 0.15107239E+01
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 0
2 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 0
3 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 1
Term 1 Denominator Factor 4 vary step = 1 n = 6 pow = -1
Value = -0.13649015E+02 -0.25469856E+01 Reference Value = -0.13649015E+02 -0.25469856E+01
1 Coef = 2.00000 exp for E = 0 exp for modes = 2 0 0
2 Coef = 2.00000 exp for E = 0 exp for modes = 0 2 0
3 Coef = 2.00000 exp for E = 0 exp for modes = 0 0 2
4 Coef = -2.00000 exp for E = 0 exp for modes = 1 1 0
5 Coef = -2.00000 exp for E = 0 exp for modes = 1 0 1
6 Coef = -2.00000 exp for E = 0 exp for modes = 0 1 1
Term 2
Number of factors in the numerator = 10
Number of factors in the denominator = 4
Term 2 Numerator Factor 1 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 0
Term 2 Numerator Factor 2 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 0
Term 2 Numerator Factor 3 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 0
Term 2 Numerator Factor 4 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 1
Term 2 Numerator Factor 5 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 2 0 0
Term 2 Numerator Factor 6 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 2 0
Term 2 Numerator Factor 7 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 2
Term 2 Numerator Factor 8 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 1 0
Term 2 Numerator Factor 9 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 1
Term 2 Numerator Factor 10 vary step = 1 n = 1 pow = 1
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 1
Term 2 Denominator Factor 1 vary step = 0 n = 1 pow = 1
Value = 0.10000000E+01 0.00000000E+00 Reference Value = 0.10000000E+01 0.00000000E+00
1 Coef = 1.00000 exp for E = 1 exp for modes = 0 0 0
Term 2 Denominator Factor 2 vary step = -1 n = 1 pow = 1
This parameter is the same as that found in FitExpr( 1)%d( 2)
Value = -0.80412536E+01 -0.25243873E+01 Reference Value = -0.80412536E+01 -0.25243873E+01
1 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 0
Term 2 Denominator Factor 3 vary step = -1 n = 3 pow = 1
This parameter is the same as that found in FitExpr( 1)%d( 3)
Value = 0.11347315E+02 0.15107239E+01 Reference Value = 0.11347315E+02 0.15107239E+01
1 Coef = 1.00000 exp for E = 0 exp for modes = 1 0 0
2 Coef = 1.00000 exp for E = 0 exp for modes = 0 1 0
3 Coef = 1.00000 exp for E = 0 exp for modes = 0 0 1
Term 2 Denominator Factor 4 vary step = -1 n = 6 pow = -1
This parameter is the same as that found in FitExpr( -1)%d( 4)
Value = 0.13649015E+02 0.25469856E+01 Reference Value = 0.13649015E+02 0.25469856E+01
1 Coef = 2.00000 exp for E = 0 exp for modes = 2 0 0
2 Coef = 2.00000 exp for E = 0 exp for modes = 0 2 0
3 Coef = 2.00000 exp for E = 0 exp for modes = 0 0 2
4 Coef = -2.00000 exp for E = 0 exp for modes = 1 1 0
5 Coef = -2.00000 exp for E = 0 exp for modes = 1 0 1
6 Coef = -2.00000 exp for E = 0 exp for modes = 0 1 1
Number of linear fitting functions for the global fit in each direction X(Total), EeV 16 -4
In the fitting functions for the energy First = 0 Skip = -1 Shift = 0.21500000E+02 eV
For X corrdinate 1 orthog linear funcs pow = 1
1.0000000000 1 1 1
For X corrdinate 2 orthog linear funcs pow = 1
1.0000000000 2 1 1
For X corrdinate 3 orthog linear funcs pow = 1
1.0000000000 1 2 1
For X corrdinate 4 orthog linear funcs pow = 1
1.0000000000 1 1 2
For X corrdinate 5 orthog linear funcs pow = 1
1.0000000000 3 1 1
For X corrdinate 6 orthog linear funcs pow = 1
1.0000000000 1 3 1
For X corrdinate 7 orthog linear funcs pow = 1
1.0000000000 1 1 3
For X corrdinate 8 orthog linear funcs pow = 1
1.0000000000 2 2 1
For X corrdinate 9 orthog linear funcs pow = 1
1.0000000000 2 1 2
For X corrdinate 10 orthog linear funcs pow = 1
1.0000000000 1 2 2
For X corrdinate 11 orthog linear funcs pow = 1
1.0000000000 4 1 1
For X corrdinate 12 orthog linear funcs pow = 1
1.0000000000 1 4 1
For X corrdinate 13 orthog linear funcs pow = 1
1.0000000000 1 1 4
For X corrdinate 14 orthog linear funcs pow = 1
1.0000000000 3 2 1
1.0000000000 1 2 3
For X corrdinate 15 orthog linear funcs pow = 1
1.0000000000 3 1 2
1.0000000000 1 3 2
For X corrdinate 16 orthog linear funcs pow = 1
1.0000000000 2 1 3
1.0000000000 2 3 1
Eps used for convergence of non-linear fits (EpsNLFit) = 0.60000000E-02
Regularization parameter (Gamma) = 0.40000000E-01
Number of energies to write out 3 Starting with 1.00000 going to 28.50000
Type of interpolation (0 - none, (1, 2) - (poly, spline) no ray, (3,4) - (poly,spline) using geometry rays), 5 - spline on direct pr
InterpType = 4
Order used in the final MLS interpolation X = 10
Maximum relative weight for the final MLS interpolations = 0.10000000E+04
Power applied to the sum of squares in computing the weight function = 3.0000
Finding initial state eigenvalues
Minimum diagonal overlap = 0.37523770E-01
Vibrational Eigenvalues
1 0.19581181E+04 0.00000000E+00
2 0.28569989E+04 0.89888071E+03
3 0.34444966E+04 0.14863784E+04
4 0.34444967E+04 0.14863786E+04
5 0.37525858E+04 0.17944677E+04
6 0.43356483E+04 0.23775301E+04
7 0.43356492E+04 0.23775311E+04
8 0.46449650E+04 0.26868469E+04
9 0.49005674E+04 0.29424492E+04
10 0.49264419E+04 0.29683238E+04
Finding ion state eigenvalues
Minimum diagonal overlap = 0.41522542E+00
Vibrational Eigenvalues
1 0.24732190E+04 0.00000000E+00
2 0.33011919E+04 0.82797293E+03
3 0.41252281E+04 0.16520091E+04
4 0.44942382E+04 0.20210192E+04
5 0.44942392E+04 0.20210202E+04
6 0.49454268E+04 0.24722078E+04
7 0.53109764E+04 0.28377574E+04
8 0.53109793E+04 0.28377603E+04
9 0.57642412E+04 0.32910222E+04
10 0.61237776E+04 0.36505586E+04
11 0.61237838E+04 0.36505648E+04
12 0.64467558E+04 0.39735368E+04
13 0.65133041E+04 0.40400851E+04
MatrixWrite - Normalization of the initial states
1
1 0.9999883644E+00
MatrixWrite - Normalization of the ion states
1 2 3 4 5
6 7 8
1 0.9999441277E+00 -0.1808634313E-03 0.3777251202E-03 -0.1144917494E-15 -0.1541352125E-06
0.5489757750E-03 0.1110223025E-14 0.7952881827E-07
2 -0.1808634313E-03 0.9993797553E+00 0.1335425367E-02 -0.9436895709E-15 -0.9895729743E-07
0.2188284871E-02 -0.2359223927E-15 0.4068407248E-06
3 0.3777251202E-03 0.1335425367E-02 0.9967983580E+00 0.1047772979E-14 0.1931828078E-06
-0.5800670204E-02 -0.6383782392E-15 -0.2912748291E-06
4 -0.1769417945E-15 -0.9575673587E-15 0.1054711873E-14 0.9992233385E+00 0.2858824288E-14
0.1033895192E-14 0.2055884825E-02 0.4333866599E-11
5 -0.1541352126E-06 -0.9895729743E-07 0.1931828078E-06 0.2851885395E-14 0.9992247542E+00
0.8476412056E-07 -0.4338862603E-11 0.2053662239E-02
6 0.5489757750E-03 0.2188284871E-02 -0.5800670204E-02 0.1026956298E-14 0.8476412056E-07
0.9888635676E+00 -0.5204170428E-16 0.1421820085E-05
7 0.1151856388E-14 -0.2289834988E-15 -0.6626643678E-15 0.2055884825E-02 -0.4338862603E-11
-0.3469446952E-16 0.9939123479E+00 0.2463307336E-15
8 0.7952881825E-07 0.4068407247E-06 -0.2912748291E-06 0.4333873538E-11 0.2053662239E-02
0.1421820085E-05 0.2567390744E-15 0.9939146924E+00
MatrixWrite - Franck-Condon overlap (Initial, Ion)
1 2 3 4 5
6 7 8
1 -0.8188828999E+00 0.4944873718E+00 0.2143619044E+00 -0.1686151219E-14 -0.1915915821E-06
-0.7618170461E-01 -0.2192690474E-14 -0.1178682748E-06
MatrixWrite - After Normalization of the initial states
1
1 0.1000000000E+01
MatrixWrite - After Normalization of the ion states
1 2 3 4 5
6 7 8
1 0.1000000000E+01 -0.1809246017E-03 0.3783418159E-03 -0.7285838599E-16 -0.1541993013E-06
0.5520737846E-03 0.1131039706E-14 0.7977413536E-07
2 -0.1809246017E-03 0.1000000000E+01 0.1337983294E-02 -0.9089951014E-15 -0.9902639302E-07
0.2201255204E-02 -0.1387778781E-15 0.4082108936E-06
3 0.3783418159E-03 0.1337983294E-02 0.1000000000E+01 0.9853229344E-15 0.1935678493E-06
-0.5842602351E-02 -0.6938893904E-15 -0.2926339732E-06
4 -0.1006139616E-15 -0.9228728892E-15 0.9853229344E-15 0.1000000000E+01 0.2827599266E-14
0.1002670169E-14 0.2062972569E-02 0.4348646443E-11
5 -0.1541993013E-06 -0.9902639302E-07 0.1935678493E-06 0.2841477054E-14 0.1000000000E+01
0.8527314481E-07 -0.4353954697E-11 0.2060738430E-02
6 0.5520737846E-03 0.2201255204E-02 -0.5842602351E-02 0.9922618283E-15 0.8527314480E-07
0.1000000000E+01 0.1769417945E-15 0.1434174187E-05
7 0.1131039706E-14 -0.1110223025E-15 -0.6869504965E-15 0.2062972569E-02 -0.4353947758E-11
0.1908195824E-15 0.1000000000E+01 0.2081668171E-15
8 0.7977413536E-07 0.4082108936E-06 -0.2926339732E-06 0.4348646443E-11 0.2060738430E-02
0.1434174187E-05 0.2081668171E-15 0.1000000000E+01
MatrixWrite - After Normalization Franck-Condon overlap (Initial, Ion)
1 2 3 4 5
6 7 8
1 -0.8189105415E+00 0.4946436725E+00 0.2147071348E+00 -0.1748601264E-14 -0.1916670055E-06
-0.7660992274E-01 -0.2151057110E-14 -0.1182292402E-06
Powers used in the final X interpolation
Interpolation function 1 orthog linear funcs pow = 1
1.0000000000 1 1 1
Interpolation function 2 orthog linear funcs pow = 1
1.0000000000 2 1 1
Interpolation function 3 orthog linear funcs pow = 1
1.0000000000 1 2 1
Interpolation function 4 orthog linear funcs pow = 1
1.0000000000 1 1 2
Interpolation function 5 orthog linear funcs pow = 1
1.0000000000 3 1 1
Interpolation function 6 orthog linear funcs pow = 1
1.0000000000 1 3 1
Interpolation function 7 orthog linear funcs pow = 1
1.0000000000 1 1 3
Interpolation function 8 orthog linear funcs pow = 1
1.0000000000 2 2 1
Interpolation function 9 orthog linear funcs pow = 1
1.0000000000 2 1 2
Interpolation function 10 orthog linear funcs pow = 1
1.0000000000 1 2 2
Number of geometry rays (NSpRay) = 7
cut off for smallest spline sample (RayCut) = 0.10000000E+00
Directions for ray interpolation
1 - 1.0000 1.0000 1.0000
2 - 1.0000 0.0000 0.0000
3 - 0.0000 1.0000 0.0000
4 - 0.0000 0.0000 1.0000
5 - -1.0000 1.0000 1.0000
6 - 1.0000 -1.0000 1.0000
7 - 1.0000 1.0000 -1.0000
Interpolation ray 1
1 x = -0.1732 Point = -0.1000 -0.1000 -0.1000
2 x = -0.1039 Point = -0.0600 -0.0600 -0.0600
3 x = -0.0346 Point = -0.0200 -0.0200 -0.0200
4 x = 0.0000 Point = 0.0000 0.0000 0.0000
5 x = 0.0346 Point = 0.0200 0.0200 0.0200
6 x = 0.1039 Point = 0.0600 0.0600 0.0600
7 x = 0.1732 Point = 0.1000 0.1000 0.1000
Interpolation ray 2
1 x = -0.1800 Point = -0.1800 0.0000 0.0000
2 x = -0.1400 Point = -0.1400 0.0000 0.0000
3 x = -0.1000 Point = -0.1000 0.0000 0.0000
4 x = -0.0600 Point = -0.0600 0.0000 0.0000
5 x = -0.0200 Point = -0.0200 0.0000 0.0000
6 x = 0.0000 Point = 0.0000 0.0000 0.0000
7 x = 0.0200 Point = 0.0200 0.0000 0.0000
8 x = 0.0600 Point = 0.0600 0.0000 0.0000
9 x = 0.1000 Point = 0.1000 0.0000 0.0000
10 x = 0.1400 Point = 0.1400 0.0000 0.0000
11 x = 0.1800 Point = 0.1800 0.0000 0.0000
Interpolation ray 3
1 x = -0.1800 Point = 0.0000 -0.1800 0.0000
2 x = -0.1400 Point = 0.0000 -0.1400 0.0000
3 x = -0.1000 Point = 0.0000 -0.1000 0.0000
4 x = -0.0600 Point = 0.0000 -0.0600 0.0000
5 x = -0.0200 Point = 0.0000 -0.0200 0.0000
6 x = 0.0000 Point = 0.0000 0.0000 0.0000
7 x = 0.0200 Point = 0.0000 0.0200 0.0000
8 x = 0.0600 Point = 0.0000 0.0600 0.0000
9 x = 0.1000 Point = 0.0000 0.1000 0.0000
10 x = 0.1400 Point = 0.0000 0.1400 0.0000
11 x = 0.1800 Point = 0.0000 0.1800 0.0000
Interpolation ray 4
1 x = -0.1800 Point = 0.0000 0.0000 -0.1800
2 x = -0.1400 Point = 0.0000 0.0000 -0.1400
3 x = -0.1000 Point = 0.0000 0.0000 -0.1000
4 x = -0.0600 Point = 0.0000 0.0000 -0.0600
5 x = -0.0200 Point = 0.0000 0.0000 -0.0200
6 x = 0.0000 Point = 0.0000 0.0000 0.0000
7 x = 0.0200 Point = 0.0000 0.0000 0.0200
8 x = 0.0600 Point = 0.0000 0.0000 0.0600
9 x = 0.1000 Point = 0.0000 0.0000 0.1000
10 x = 0.1400 Point = 0.0000 0.0000 0.1400
11 x = 0.1800 Point = 0.0000 0.0000 0.1800
Interpolation ray 5
1 x = -0.1732 Point = 0.1000 -0.1000 -0.1000
2 x = -0.1039 Point = 0.0600 -0.0600 -0.0600
3 x = -0.0346 Point = 0.0200 -0.0200 -0.0200
4 x = 0.0000 Point = 0.0000 0.0000 0.0000
5 x = 0.0346 Point = -0.0200 0.0200 0.0200
6 x = 0.1039 Point = -0.0600 0.0600 0.0600
7 x = 0.1732 Point = -0.1000 0.1000 0.1000
Interpolation ray 6
1 x = -0.1732 Point = -0.1000 0.1000 -0.1000
2 x = -0.1039 Point = -0.0600 0.0600 -0.0600
3 x = -0.0346 Point = -0.0200 0.0200 -0.0200
4 x = 0.0000 Point = 0.0000 0.0000 0.0000
5 x = 0.0346 Point = 0.0200 -0.0200 0.0200
6 x = 0.1039 Point = 0.0600 -0.0600 0.0600
7 x = 0.1732 Point = 0.1000 -0.1000 0.1000
Interpolation ray 7
1 x = -0.1732 Point = -0.1000 -0.1000 0.1000
2 x = -0.1039 Point = -0.0600 -0.0600 0.0600
3 x = -0.0346 Point = -0.0200 -0.0200 0.0200
4 x = 0.0000 Point = 0.0000 0.0000 0.0000
5 x = 0.0346 Point = 0.0200 0.0200 -0.0200
6 x = 0.1039 Point = 0.0600 0.0600 -0.0600
7 x = 0.1732 Point = 0.1000 0.1000 -0.1000
For geometry 1 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
Geom is -0.180000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 30.0420 Delta time = 30.0420 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 30.0422 Delta time = 0.0002 End SelIdy
For geometry 2 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
Geom is -0.140000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 31.5545 Delta time = 1.5123 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 31.5547 Delta time = 0.0001 End SelIdy
For geometry 3 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
Geom is -0.100000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 33.2506 Delta time = 1.6959 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 33.2507 Delta time = 0.0002 End SelIdy
For geometry 4 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
Geom is -0.060000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 34.8337 Delta time = 1.5830 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 34.8339 Delta time = 0.0001 End SelIdy
For geometry 5 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
Geom is -0.020000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 36.3542 Delta time = 1.5203 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 36.3544 Delta time = 0.0002 End SelIdy
For geometry 6 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
Geom is 0.020000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 37.8485 Delta time = 1.4941 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 37.8486 Delta time = 0.0002 End SelIdy
For geometry 7 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
Geom is 0.060000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 39.3238 Delta time = 1.4751 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 39.3239 Delta time = 0.0001 End SelIdy
For geometry 8 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
Geom is 0.100000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 40.8153 Delta time = 1.4914 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 40.8154 Delta time = 0.0001 End SelIdy
For geometry 9 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
Geom is 0.140000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 42.3467 Delta time = 1.5313 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 42.3468 Delta time = 0.0001 End SelIdy
For geometry 10 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
Geom is 0.180000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 43.8535 Delta time = 1.5066 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 43.8536 Delta time = 0.0001 End SelIdy
For geometry 11 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
Geom is 0.000000 -0.180000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 45.3121 Delta time = 1.4585 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 45.3122 Delta time = 0.0001 End SelIdy
For geometry 12 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
Geom is 0.000000 -0.140000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 46.7780 Delta time = 1.4658 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 46.7782 Delta time = 0.0001 End SelIdy
For geometry 13 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
Geom is 0.000000 -0.100000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 48.2465 Delta time = 1.4684 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 48.2467 Delta time = 0.0001 End SelIdy
For geometry 14 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
Geom is 0.000000 -0.060000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 49.7152 Delta time = 1.4685 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 49.7153 Delta time = 0.0001 End SelIdy
For geometry 15 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
Geom is 0.000000 -0.020000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 51.4186 Delta time = 1.7033 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 51.4187 Delta time = 0.0001 End SelIdy
For geometry 16 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
Geom is 0.000000 0.020000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 52.8773 Delta time = 1.4586 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 52.8774 Delta time = 0.0001 End SelIdy
For geometry 17 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
Geom is 0.000000 0.060000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 54.3414 Delta time = 1.4640 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 54.3415 Delta time = 0.0001 End SelIdy
For geometry 18 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
Geom is 0.000000 0.100000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 55.8101 Delta time = 1.4686 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 55.8102 Delta time = 0.0001 End SelIdy
For geometry 19 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
Geom is 0.000000 0.140000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 57.2799 Delta time = 1.4697 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 57.2800 Delta time = 0.0001 End SelIdy
For geometry 20 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
Geom is 0.000000 0.180000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 58.7477 Delta time = 1.4677 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 58.7478 Delta time = 0.0001 End SelIdy
For geometry 21 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d18.idy
Geom is 0.000000 0.000000 -0.180000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 60.2166 Delta time = 1.4688 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 60.2167 Delta time = 0.0001 End SelIdy
For geometry 22 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d14.idy
Geom is 0.000000 0.000000 -0.140000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 61.6848 Delta time = 1.4681 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 61.6849 Delta time = 0.0001 End SelIdy
For geometry 23 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d10.idy
Geom is 0.000000 0.000000 -0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 63.1545 Delta time = 1.4696 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 63.1547 Delta time = 0.0001 End SelIdy
For geometry 24 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d06.idy
Geom is 0.000000 0.000000 -0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 64.6238 Delta time = 1.4691 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 64.6239 Delta time = 0.0001 End SelIdy
For geometry 25 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMm0d02.idy
Geom is 0.000000 0.000000 -0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 66.0917 Delta time = 1.4678 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 66.0918 Delta time = 0.0001 End SelIdy
For geometry 26 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d02.idy
Geom is 0.000000 0.000000 0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 67.5625 Delta time = 1.4707 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 67.5627 Delta time = 0.0001 End SelIdy
For geometry 27 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d06.idy
Geom is 0.000000 0.000000 0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 69.0322 Delta time = 1.4696 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 69.0324 Delta time = 0.0001 End SelIdy
For geometry 28 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d10.idy
Geom is 0.000000 0.000000 0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 70.5006 Delta time = 1.4682 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 70.5007 Delta time = 0.0001 End SelIdy
For geometry 29 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d14.idy
Geom is 0.000000 0.000000 0.140000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 71.9705 Delta time = 1.4697 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 71.9706 Delta time = 0.0001 End SelIdy
For geometry 30 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiNMp0d18.idy
Geom is 0.000000 0.000000 0.180000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 73.4406 Delta time = 1.4700 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 73.4407 Delta time = 0.0001 End SelIdy
For geometry 31 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d10.idy
Geom is -0.100000 -0.100000 -0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 74.9732 Delta time = 1.5325 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 74.9733 Delta time = 0.0001 End SelIdy
For geometry 32 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d06.idy
Geom is -0.060000 -0.060000 -0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 75.0248 Delta time = 0.0515 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 75.0249 Delta time = 0.0001 End SelIdy
For geometry 33 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMm0d02.idy
Geom is -0.020000 -0.020000 -0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 75.0798 Delta time = 0.0549 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 75.0800 Delta time = 0.0001 End SelIdy
For geometry 34 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d00.idy
Geom is 0.000000 0.000000 0.000000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 75.1574 Delta time = 0.0774 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 75.1575 Delta time = 0.0001 End SelIdy
For geometry 35 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d02.idy
Geom is 0.020000 0.020000 0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 76.6443 Delta time = 1.4868 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 76.6444 Delta time = 0.0001 End SelIdy
For geometry 36 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d06.idy
Geom is 0.060000 0.060000 0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 78.1182 Delta time = 1.4737 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 78.1183 Delta time = 0.0001 End SelIdy
For geometry 37 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiSMp0d10.idy
Geom is 0.100000 0.100000 0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 79.6071 Delta time = 1.4888 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 15.00000000 20.00000000 25.00000000 30.00000000
13.00000000 14.00000000 17.50000000 22.50000000 27.50000000
List of matrix element types found Number = 2
1 Cont Sym A2PP Targ Sym A1P Total Sym A2PP
2 Cont Sym EP Targ Sym A1P Total Sym EP
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 79.6073 Delta time = 0.0001 End SelIdy
For geometry 38 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
Geom is -0.100000 -0.100000 0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 81.1494 Delta time = 1.5422 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 81.1496 Delta time = 0.0001 End SelIdy
For geometry 39 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
Geom is -0.060000 -0.060000 0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 82.6480 Delta time = 1.4984 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 82.6481 Delta time = 0.0001 End SelIdy
For geometry 40 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
Geom is -0.020000 -0.020000 0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 84.1396 Delta time = 1.4915 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 84.1398 Delta time = 0.0001 End SelIdy
For geometry 41 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
Geom is 0.020000 0.020000 -0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 85.6188 Delta time = 1.4791 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 85.6189 Delta time = 0.0001 End SelIdy
For geometry 42 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
Geom is 0.060000 0.060000 -0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 87.1156 Delta time = 1.4967 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 87.1157 Delta time = 0.0001 End SelIdy
For geometry 43 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
Geom is 0.100000 0.100000 -0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 88.6271 Delta time = 1.5114 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 88.6272 Delta time = 0.0001 End SelIdy
For geometry 44 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
Geom is -0.100000 0.100000 -0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 90.0864 Delta time = 1.4592 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 90.0866 Delta time = 0.0001 End SelIdy
For geometry 45 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
Geom is -0.060000 0.060000 -0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 91.5504 Delta time = 1.4638 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 91.5505 Delta time = 0.0001 End SelIdy
For geometry 46 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
Geom is -0.020000 0.020000 -0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 93.0189 Delta time = 1.4684 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 93.0190 Delta time = 0.0001 End SelIdy
For geometry 47 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
Geom is 0.020000 -0.020000 0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 94.4874 Delta time = 1.4683 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 94.4875 Delta time = 0.0001 End SelIdy
For geometry 48 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
Geom is 0.060000 -0.060000 0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 95.9570 Delta time = 1.4695 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 95.9571 Delta time = 0.0001 End SelIdy
For geometry 49 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
Geom is 0.100000 -0.100000 0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 97.4249 Delta time = 1.4678 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 97.4250 Delta time = 0.0001 End SelIdy
For geometry 50 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d10.idy
Geom is 0.100000 -0.100000 -0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 98.8937 Delta time = 1.4687 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 98.8938 Delta time = 0.0001 End SelIdy
For geometry 51 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d06.idy
Geom is 0.060000 -0.060000 -0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 100.3623 Delta time = 1.4684 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 100.3624 Delta time = 0.0001 End SelIdy
For geometry 52 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMm0d02.idy
Geom is 0.020000 -0.020000 -0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 101.8311 Delta time = 1.4687 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 101.8312 Delta time = 0.0001 End SelIdy
For geometry 53 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d02.idy
Geom is -0.020000 0.020000 0.020000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 103.2998 Delta time = 1.4686 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 103.2999 Delta time = 0.0001 End SelIdy
For geometry 54 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d06.idy
Geom is -0.060000 0.060000 0.060000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 104.7709 Delta time = 1.4710 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 104.7710 Delta time = 0.0001 End SelIdy
For geometry 55 taking dipole matrix from file /global/home/users/rlucchese/Applications/ePolyScat/tests/test33.d/phiTMp0d10.idy
Geom is -0.100000 0.100000 0.100000
----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------
Time Now = 106.2379 Delta time = 1.4668 End CnvIdy
Found 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
List of matrix element types found Number = 3
1 Cont Sym A1 Targ Sym A1 Total Sym A1
2 Cont Sym B1 Targ Sym A1 Total Sym B1
3 Cont Sym B2 Targ Sym A1 Total Sym B2
Keeping 21 energies :
1.00000000 2.00000000 3.00000000 4.00000000 5.00000000 6.00000000 7.00000000 8.00000000
9.00000000 10.00000000 11.00000000 12.00000000 13.00000000 14.00000000 15.00000000 17.50000000
20.00000000 22.50000000 25.00000000 27.50000000 30.00000000
Time Now = 106.2380 Delta time = 0.0001 End SelIdy
Energies to be used in VibAve are:
0.10000000E+01 0.20000000E+01 0.30000000E+01 0.40000000E+01 0.50000000E+01
0.60000000E+01 0.70000000E+01 0.80000000E+01 0.90000000E+01 0.10000000E+02
0.11000000E+02 0.12000000E+02 0.13000000E+02 0.14000000E+02 0.15000000E+02
0.17500000E+02 0.20000000E+02 0.22500000E+02 0.25000000E+02 0.27500000E+02
0.30000000E+02
LMaxIdy = 12 nrdimTarg = 1 NumXVTotal = 55 NEngUse = 21
Size of RawIdyMu = 2252250
Found 520 non-zero raw matrix elements that need to be interpolated
Number of points X, EeV = 55 21
Number of functions X, EeV = 16 4
FitStepNow = 1 nparmDenom = 6 nparmNumer = 20
Linear Dependence 2 is = 0.10000000E+01
Orthonormality
0.0000000000 1.0000000000
Linear Dependence 3 is = 0.69860905E+00
Orthonormality
0.0000000000 0.0000000000 1.0000000000
Linear Dependence 4 is = 0.65019404E+00
Orthonormality
-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 5 is = 0.72922614E+00
Orthonormality
0.0000000000-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 2 is = 0.10000000E+01
Orthonormality
0.0000000000 1.0000000000
Linear Dependence 3 is = 0.69860905E+00
Orthonormality
0.0000000000 0.0000000000 1.0000000000
Linear Dependence 4 is = 0.65019404E+00
Orthonormality
-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 5 is = 0.72922614E+00
Orthonormality
0.0000000000-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 2 is = 0.10000000E+01
Orthonormality
0.0000000000 1.0000000000
Linear Dependence 3 is = 0.69860905E+00
Orthonormality
0.0000000000 0.0000000000 1.0000000000
Linear Dependence 4 is = 0.65019404E+00
Orthonormality
-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 5 is = 0.72922614E+00
Orthonormality
0.0000000000-0.0000000000 0.0000000000 0.0000000000 1.0000000000
Linear Dependence 2 is = 0.22536254E+00
Orthonormality
-0.0000000000 1.0000000000
Linear Dependence 3 is = 0.21503782E+00
Orthonormality
-0.0000000000 0.0000000000 1.0000000000
Linear Dependence 4 is = 0.18993253E+00
Orthonormality
-0.0000000000-0.0000000000-0.0000000000 1.0000000000
Orthogonalization transformation of linear interpolation functions
NormMax = 0.14553102E+02
Function 1 UPoly is
4.91935
Function 2 UPoly is
0.00000 8.09067
Function 3 UPoly is
0.00000 -0.00000 8.09067
Function 4 UPoly is
0.00000 -0.00000 0.00000 8.09067
Function 5 UPoly is
5.10956 0.00000 -0.00000 -0.00000 7.91510
Function 6 UPoly is
5.43062 -0.00000 0.00000 -0.00000 0.48264
7.92981
Function 7 UPoly is
5.79475 -0.00000 -0.00000 0.00000 0.51500
0.51500 7.94651
Function 8 UPoly is
-0.00000 0.00000 0.00000 -0.00000 0.00000
-0.00000 -0.00000 14.55310
Function 9 UPoly is
0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000 0.00000 14.55310
Function 10 UPoly is
0.00000 -0.00000 0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00000 14.55310
Function 11 UPoly is
0.00000 5.32420 -0.00000 0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000
7.39304
Function 12 UPoly is
-0.00000 -0.00000 5.32420 0.00000 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 7.39304
Function 13 UPoly is
-0.00000 -0.00000 -0.00000 5.32420 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000
-0.00000 -0.00000 7.39304
Function 14 UPoly is
-0.00000 -0.00000 21.09934 0.00000 -0.00000
-0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.00000 4.80286 0.00000 12.46435
Function 15 UPoly is
-0.00000 -0.00000 0.00000 21.09934 -0.00000
-0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 -0.00000 4.80286 0.00000 12.46435
Function 16 UPoly is
-0.00000 21.09934 -0.00000 0.00000 0.00000
-0.00000 -0.00000 0.00000 0.00000 -0.00000
4.80286 -0.00000 0.00000 -0.00000 0.00000
12.46435
Energies to write out (in eV) 3
1.000000 14.750000 28.500000
Num_IdyStand = 520 X_nTotal = 4096
Linear fit RMS = 0.23048123E-01 RMSRel = 0.78371404E-01
Initial Parameters
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
-0.1364901543E+02 -0.2546985586E+01
0.1000000000E+01 0.0000000000E+00
-0.8041253604E+01 -0.2524387281E+01
0.1134731500E+02 0.1510723883E+01
0.1364901543E+02 0.2546985586E+01
numfe = 1
aval = 0.1952830088E+08
grad =
0.9835132713E+05 -0.2195552631E+06 0.4513750993E+05 0.4565978977E+05
-0.3969018046E+05 -0.7376726646E+05
precision error in aval = 0.6459817132E-03
numfe = 2 rclsx = 0.3000000000E+02 atrcl = 1
estimated 0.0_XR at rzero = 0.3428648045E+03
value of sum of squares at rzero = 0.1945334745E+08
sval,eval,aval = 0.1952830088E+08 0.1951497082E+08 0.1951480113E+08
grad =
0.7219486192E+05 -0.2147667678E+06 0.3891185430E+05 0.4299307109E+05
-0.3238340373E+05 -0.6923593105E+05
precision error in aval = 0.6451811373E-03
xn =
-0.8044627788E+01 -0.2515719592E+01 0.1127598063E+02 0.1437515526E+01
-0.1361958702E+02 -0.2490669851E+01
maximum relative change in parameters (xdx) = 0.4845912478E-01
ratioa = 0.1012729179E+01
numfe = 3 rclsx = 0.6000000000E+02 atrcl = 1
estimated 0.0_XR at rzero = 0.3214400527E+03
value of sum of squares at rzero = 0.1945005688E+08
sval,eval,aval = 0.1951480113E+08 0.1949197114E+08 0.1949127620E+08
grad =
0.3196580036E+05 -0.1982563894E+06 0.2777354652E+05 0.3742622835E+05
-0.2047223370E+05 -0.6043376938E+05
precision error in aval = 0.6435563797E-03
xn =
-0.8049380201E+01 -0.2496150684E+01 0.1114483403E+02 0.1288288923E+01
-0.1356860583E+02 -0.2374759997E+01
maximum relative change in parameters (xdx) = 0.1038086892E+00
ratioa = 0.1030439578E+01
numfe = 4 rclsx = 0.1200000000E+03 atrcl = 1
estimated 0.0_XR at rzero = 0.2770953330E+03
value of sum of squares at rzero = 0.1944426342E+08
sval,eval,aval = 0.1949127620E+08 0.1945894901E+08 0.1945627446E+08
grad =
-0.5143390958E+04 -0.1381117105E+06 0.1103053096E+05 0.2568581899E+05
-0.6368482815E+04 -0.4347797785E+05
precision error in aval = 0.6406895382E-03
xn =
-0.8051772973E+01 -0.2448690570E+01 0.1093948557E+02 0.9938371077E+00
-0.1349510769E+02 -0.2130920718E+01
maximum relative change in parameters (xdx) = 0.2285603876E+00
ratioa = 0.1082733769E+01
numfe = 5 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.1839037645E+03
value of sum of squares at rzero = 0.1943563910E+08
sval,eval,aval = 0.1945627446E+08 0.1943563910E+08 0.1943077131E+08
grad =
0.1377584253E+04 0.5589643682E+04 -0.1094822791E+03 0.9888180791E+04
-0.4120684915E+03 -0.1412286854E+05
precision error in aval = 0.6377193241E-03
xn =
-0.8045490609E+01 -0.2361923194E+01 0.1081356199E+02 0.6394715127E+00
-0.1342752446E+02 -0.1709253287E+01
maximum relative change in parameters (xdx) = 0.3565630547E+00
ratioa = 0.1235895354E+01
numfe = 6 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.3964736091E+02
value of sum of squares at rzero = 0.1942947349E+08
sval,eval,aval = 0.1943077131E+08 0.1942947349E+08 0.1942906669E+08
grad =
0.3017909649E+04 0.8772303786E+04 0.6097001434E+03 0.3235724844E+04
-0.7605231909E+03 -0.4806898916E+04
precision error in aval = 0.6367191038E-03
xn =
-0.8046417107E+01 -0.2353683978E+01 0.1082601130E+02 0.5145368607E+00
-0.1341805502E+02 -0.1610139414E+01
maximum relative change in parameters (xdx) = 0.1953717242E+00
ratioa = 0.1313451840E+01
numfe = 7 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.1188374482E+02
value of sum of squares at rzero = 0.1942892825E+08
sval,eval,aval = 0.1942906669E+08 0.1942892825E+08 0.1942888055E+08
grad =
0.5979515331E+03 0.4395662416E+04 0.2400094497E+03 0.1150729842E+04
-0.4910553161E+02 -0.1678240192E+04
precision error in aval = 0.6363670503E-03
xn =
-0.8047124952E+01 -0.2353274481E+01 0.1082259613E+02 0.4734196480E+00
-0.1341212224E+02 -0.1581284385E+01
maximum relative change in parameters (xdx) = 0.7991111191E-01
ratioa = 0.1344535332E+01
numfe = 8 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.3969096622E+01
value of sum of squares at rzero = 0.1942886356E+08
sval,eval,aval = 0.1942888055E+08 0.1942886356E+08 0.1942885751E+08
grad =
0.3558749867E+03 0.1775857229E+04 0.1211898100E+03 0.4024153932E+03
-0.1571927930E+02 -0.5933148224E+03
precision error in aval = 0.6362433911E-03
xn =
-0.8047358439E+01 -0.2353587296E+01 0.1082104687E+02 0.4590036390E+00
-0.1341135319E+02 -0.1572065036E+01
maximum relative change in parameters (xdx) = 0.3045080423E-01
ratioa = 0.1356073989E+01
numfe = 9 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.1392433054E+01
value of sum of squares at rzero = 0.1942885533E+08
sval,eval,aval = 0.1942885751E+08 0.1942885533E+08 0.1942885454E+08
grad =
0.1063913523E+03 0.6828743258E+03 0.4680088818E+02 0.1457194836E+03
0.6100657540E+01 -0.2108844723E+03
precision error in aval = 0.6361991601E-03
xn =
-0.8047487877E+01 -0.2353771481E+01 0.1082004616E+02 0.4539598281E+00
-0.1341119660E+02 -0.1568968803E+01
maximum relative change in parameters (xdx) = 0.1098860762E-01
ratioa = 0.1360456587E+01
numfe = 10 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.4975094463E+00
value of sum of squares at rzero = 0.1942885425E+08
sval,eval,aval = 0.1942885454E+08 0.1942885425E+08 0.1942885415E+08
grad =
0.4467875708E+02 0.2536881524E+03 0.1868044790E+02 0.5247682877E+02
0.2654071223E+01 -0.7542742625E+02
precision error in aval = 0.6361833374E-03
xn =
-0.8047534588E+01 -0.2353854043E+01 0.1081964103E+02 0.4521435721E+00
-0.1341121387E+02 -0.1567904127E+01
maximum relative change in parameters (xdx) = 0.4000917853E-02
ratioa = 0.1362077064E+01
numfe = 11 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.1794751289E+00
value of sum of squares at rzero = 0.1942885411E+08
sval,eval,aval = 0.1942885415E+08 0.1942885411E+08 0.1942885410E+08
grad =
0.1530992183E+02 0.9341457748E+02 0.6946339157E+01 0.1909199716E+02
0.1522053402E+01 -0.2707774218E+02
precision error in aval = 0.6361776325E-03
xn =
-0.8047553720E+01 -0.2353886608E+01 0.1081947161E+02 0.4514895616E+00
-0.1341122796E+02 -0.1567530767E+01
maximum relative change in parameters (xdx) = 0.1446466638E-02
ratioa = 0.1362670255E+01
numfe = 12 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.6494576234E-01
value of sum of squares at rzero = 0.1942885410E+08
sval,eval,aval = 0.1942885410E+08 0.1942885410E+08 0.1942885409E+08
grad =
0.5831971814E+01 0.3410377871E+02 0.2603084003E+01 0.6926509516E+01
0.5828662838E+00 -0.9755033392E+01
precision error in aval = 0.6361755739E-03
xn =
-0.8047560709E+01 -0.2353899056E+01 0.1081940762E+02 0.4512520489E+00
-0.1341123666E+02 -0.1567398456E+01
maximum relative change in parameters (xdx) = 0.5260646226E-03
ratioa = 0.1362890501E+01
numfe = 13 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.2354925548E-01
value of sum of squares at rzero = 0.1942885409E+08
sval,eval,aval = 0.1942885409E+08 0.1942885409E+08 0.1942885409E+08
grad =
0.2082416568E+01 0.1242644641E+02 0.9541634258E+00 0.2519454503E+01
0.2380222376E+00 -0.3522069325E+01
precision error in aval = 0.6361748289E-03
xn =
-0.8047563352E+01 -0.2353903682E+01 0.1081938330E+02 0.4511658779E+00
-0.1341124023E+02 -0.1567351160E+01
maximum relative change in parameters (xdx) = 0.1909597135E-03
ratioa = 0.1363120339E+01
numfe = 14 rclsx = 0.2400000000E+03 atrcl = 0
estimated 0.0_XR at rzero = 0.8543532173E-02
value of sum of squares at rzero = 0.1942885409E+08
sval,eval,aval = 0.1942885409E+08 0.1942885409E+08 0.1942885409E+08
grad =
0.7686253679E+00 0.4517302828E+01 0.3503706556E+00 0.9151846526E+00
0.8832610964E-01 -0.1273945039E+01
precision error in aval = 0.6361745590E-03
xn =
-0.8047564317E+01 -0.2353905389E+01 0.1081937433E+02 0.4511345505E+00
-0.1341124171E+02 -0.1567334171E+01
maximum relative change in parameters (xdx) = 0.6943645324E-04
convergence because estimated lowering is less than avaiable precision
Parameters at FitStepNow = 1
0.1000000000E+01 0.0000000000E+00
-0.8047564317E+01 -0.2353905389E+01
0.1081937433E+02 0.4511345505E+00
-0.1341124171E+02 -0.1567334171E+01
0.1000000000E+01 0.0000000000E+00
-0.8047564317E+01 -0.2353905389E+01
0.1081937433E+02 0.4511345505E+00
0.1341124171E+02 0.1567334171E+01
FitStepNow = 1 Fit RMS = 0.50762478E+01 EPS = 0.60000000E-02
After non-linear fit FitStepNow = 1
Optimum Parameters
0.1000000000E+01 0.0000000000E+00
-0.8047564317E+01 -0.2353905389E+01
0.1081937433E+02 0.4511345505E+00
-0.1341124171E+02 -0.1567334171E+01
0.1000000000E+01 0.0000000000E+00
-0.8047564317E+01 -0.2353905389E+01
0.1081937433E+02 0.4511345505E+00
0.1341124171E+02 0.1567334171E+01
Cross Sections for v_Ini = 1 0.00 v_Ion = 1 0.00
Sigma LENGTH at all energies
Eng
22.5000 0.68302460E+00
36.2500 0.21680251E+01
50.0000 0.23666768E+01
Sigma MIXED at all energies
Eng
22.5000 0.58543908E+00
36.2500 0.19054388E+01
50.0000 0.20277375E+01
Sigma VELOCITY at all energies
Eng
22.5000 0.50433285E+00
36.2500 0.16791760E+01
50.0000 0.17417234E+01
Beta LENGTH at all energies
Eng
22.5000 0.14673329E+01
36.2500 0.72790285E+00
50.0000 0.10645929E+01
Beta MIXED at all energies
Eng
22.5000 0.14705095E+01
36.2500 0.74109937E+00
50.0000 0.10647237E+01
Beta VELOCITY at all energies
Eng
22.5000 0.14758052E+01
36.2500 0.75336740E+00
50.0000 0.10636613E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.6830 0.5854 0.5043 1.4673 1.4705 1.4758
EPhi 36.2500 2.1680 1.9054 1.6792 0.7279 0.7411 0.7534
EPhi 50.0000 2.3667 2.0277 1.7417 1.0646 1.0647 1.0637
Cross Sections for v_Ini = 1 0.00 v_Ion = 2 827.97
Sigma LENGTH at all energies
Eng
22.5000 0.27851815E+00
36.2500 0.73984498E+00
50.0000 0.85184930E+00
Sigma MIXED at all energies
Eng
22.5000 0.24107851E+00
36.2500 0.65562187E+00
50.0000 0.73499239E+00
Sigma VELOCITY at all energies
Eng
22.5000 0.20931194E+00
36.2500 0.58255024E+00
50.0000 0.63559571E+00
Beta LENGTH at all energies
Eng
22.5000 0.15040913E+01
36.2500 0.69304179E+00
50.0000 0.10822904E+01
Beta MIXED at all energies
Eng
22.5000 0.15088056E+01
36.2500 0.70352493E+00
50.0000 0.10814234E+01
Beta VELOCITY at all energies
Eng
22.5000 0.15146709E+01
36.2500 0.71339672E+00
50.0000 0.10794582E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.2785 0.2411 0.2093 1.5041 1.5088 1.5147
EPhi 36.2500 0.7398 0.6556 0.5826 0.6930 0.7035 0.7134
EPhi 50.0000 0.8518 0.7350 0.6356 1.0823 1.0814 1.0795
Cross Sections for v_Ini = 1 0.00 v_Ion = 3 1652.01
Sigma LENGTH at all energies
Eng
22.5000 0.60552259E-01
36.2500 0.13421971E+00
50.0000 0.15946541E+00
Sigma MIXED at all energies
Eng
22.5000 0.52777038E-01
36.2500 0.11955467E+00
50.0000 0.13831770E+00
Sigma VELOCITY at all energies
Eng
22.5000 0.46111797E-01
36.2500 0.10678068E+00
50.0000 0.12022017E+00
Beta LENGTH at all energies
Eng
22.5000 0.14995129E+01
36.2500 0.64352788E+00
50.0000 0.10987597E+01
Beta MIXED at all energies
Eng
22.5000 0.15033403E+01
36.2500 0.65075397E+00
50.0000 0.10967161E+01
Beta VELOCITY at all energies
Eng
22.5000 0.15081080E+01
36.2500 0.65774951E+00
50.0000 0.10936516E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0606 0.0528 0.0461 1.4995 1.5033 1.5081
EPhi 36.2500 0.1342 0.1196 0.1068 0.6435 0.6508 0.6577
EPhi 50.0000 0.1595 0.1383 0.1202 1.0988 1.0967 1.0937
Cross Sections for v_Ini = 1 0.00 v_Ion = 4 2021.02
Sigma LENGTH at all energies
Eng
22.5000 0.73779975E-01
36.2500 0.17784787E+00
50.0000 0.99075542E-01
Sigma MIXED at all energies
Eng
22.5000 0.67836472E-01
36.2500 0.16076662E+00
50.0000 0.86911902E-01
Sigma VELOCITY at all energies
Eng
22.5000 0.62693266E-01
36.2500 0.14555362E+00
50.0000 0.76498647E-01
Beta LENGTH at all energies
Eng
22.5000 -0.64369390E+00
36.2500 0.87200538E+00
50.0000 0.11208014E+01
Beta MIXED at all energies
Eng
22.5000 -0.62516561E+00
36.2500 0.86331755E+00
50.0000 0.11137625E+01
Beta VELOCITY at all energies
Eng
22.5000 -0.59578064E+00
36.2500 0.85402666E+00
50.0000 0.11052906E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0738 0.0678 0.0627 -0.6437 -0.6252 -0.5958
EPhi 36.2500 0.1778 0.1608 0.1456 0.8720 0.8633 0.8540
EPhi 50.0000 0.0991 0.0869 0.0765 1.1208 1.1138 1.1053
Cross Sections for v_Ini = 1 0.00 v_Ion = 5 2021.02
Sigma LENGTH at all energies
Eng
22.5000 0.73779769E-01
36.2500 0.17784744E+00
50.0000 0.99075304E-01
Sigma MIXED at all energies
Eng
22.5000 0.67836287E-01
36.2500 0.16076623E+00
50.0000 0.86911697E-01
Sigma VELOCITY at all energies
Eng
22.5000 0.62693098E-01
36.2500 0.14555328E+00
50.0000 0.76498470E-01
Beta LENGTH at all energies
Eng
22.5000 -0.64369409E+00
36.2500 0.87200529E+00
50.0000 0.11208013E+01
Beta MIXED at all energies
Eng
22.5000 -0.62516583E+00
36.2500 0.86331745E+00
50.0000 0.11137624E+01
Beta VELOCITY at all energies
Eng
22.5000 -0.59578089E+00
36.2500 0.85402654E+00
50.0000 0.11052905E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0738 0.0678 0.0627 -0.6437 -0.6252 -0.5958
EPhi 36.2500 0.1778 0.1608 0.1456 0.8720 0.8633 0.8540
EPhi 50.0000 0.0991 0.0869 0.0765 1.1208 1.1138 1.1053
Cross Sections for v_Ini = 1 0.00 v_Ion = 6 2472.21
Sigma LENGTH at all energies
Eng
22.5000 0.92435497E-02
36.2500 0.17745754E-01
50.0000 0.20664903E-01
Sigma MIXED at all energies
Eng
22.5000 0.80544749E-02
36.2500 0.15778928E-01
50.0000 0.17950300E-01
Sigma VELOCITY at all energies
Eng
22.5000 0.70413965E-02
36.2500 0.14067304E-01
50.0000 0.15621962E-01
Beta LENGTH at all energies
Eng
22.5000 0.14221602E+01
36.2500 0.54916657E+00
50.0000 0.11123527E+01
Beta MIXED at all energies
Eng
22.5000 0.14187910E+01
36.2500 0.55303847E+00
50.0000 0.11085072E+01
Beta VELOCITY at all energies
Eng
22.5000 0.14169530E+01
36.2500 0.55702686E+00
50.0000 0.11036915E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0092 0.0081 0.0070 1.4222 1.4188 1.4170
EPhi 36.2500 0.0177 0.0158 0.0141 0.5492 0.5530 0.5570
EPhi 50.0000 0.0207 0.0180 0.0156 1.1124 1.1085 1.1037
Cross Sections for v_Ini = 1 0.00 v_Ion = 7 2837.76
Sigma LENGTH at all energies
Eng
22.5000 0.45011432E-01
36.2500 0.11711720E+00
50.0000 0.64354661E-01
Sigma MIXED at all energies
Eng
22.5000 0.41298433E-01
36.2500 0.10580388E+00
50.0000 0.56433080E-01
Sigma VELOCITY at all energies
Eng
22.5000 0.38129812E-01
36.2500 0.95740449E-01
50.0000 0.49658367E-01
Beta LENGTH at all energies
Eng
22.5000 -0.58412524E+00
36.2500 0.81977945E+00
50.0000 0.11490789E+01
Beta MIXED at all energies
Eng
22.5000 -0.56512191E+00
36.2500 0.81106308E+00
50.0000 0.11407502E+01
Beta VELOCITY at all energies
Eng
22.5000 -0.53297416E+00
36.2500 0.80193922E+00
50.0000 0.11309342E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0450 0.0413 0.0381 -0.5841 -0.5651 -0.5330
EPhi 36.2500 0.1171 0.1058 0.0957 0.8198 0.8111 0.8019
EPhi 50.0000 0.0644 0.0564 0.0497 1.1491 1.1408 1.1309
Cross Sections for v_Ini = 1 0.00 v_Ion = 8 2837.76
Sigma LENGTH at all energies
Eng
22.5000 0.45011076E-01
36.2500 0.11711642E+00
50.0000 0.64354237E-01
Sigma MIXED at all energies
Eng
22.5000 0.41298108E-01
36.2500 0.10580319E+00
50.0000 0.56432711E-01
Sigma VELOCITY at all energies
Eng
22.5000 0.38129514E-01
36.2500 0.95739826E-01
50.0000 0.49658045E-01
Beta LENGTH at all energies
Eng
22.5000 -0.58412541E+00
36.2500 0.81977906E+00
50.0000 0.11490789E+01
Beta MIXED at all energies
Eng
22.5000 -0.56512213E+00
36.2500 0.81106266E+00
50.0000 0.11407502E+01
Beta VELOCITY at all energies
Eng
22.5000 -0.53297445E+00
36.2500 0.80193876E+00
50.0000 0.11309341E+01
COMPOSITE CROSS SECTIONS AT ALL ENERGIES
Energy SIGMA LEN SIGMA MIX SIGMA VEL BETA LEN BETA MIX BETA VEL
EPhi 22.5000 0.0450 0.0413 0.0381 -0.5841 -0.5651 -0.5330
EPhi 36.2500 0.1171 0.1058 0.0957 0.8198 0.8111 0.8019
EPhi 50.0000 0.0644 0.0564 0.0497 1.1491 1.1408 1.1309
Time Now = 283.0897 Delta time = 176.8517 Finalize