940 lines
60 KiB
Plaintext
940 lines
60 KiB
Plaintext
|
|
||
|
******************************************
|
||
|
* eDFT: density-functional for ensembles *
|
||
|
******************************************
|
||
|
|
||
|
----------------------
|
||
|
Number of atoms 2
|
||
|
----------------------
|
||
|
|
||
|
----------------------
|
||
|
Number of spin-up electron 1
|
||
|
Number of spin-down electron 1
|
||
|
Total number of electron 2
|
||
|
----------------------
|
||
|
|
||
|
----------------------
|
||
|
Number of core electron 0
|
||
|
Number of Rydberg electron 0
|
||
|
----------------------
|
||
|
|
||
|
------------------
|
||
|
Molecular geometry
|
||
|
------------------
|
||
|
Atom n. 1
|
||
|
Z = 1.0000000000
|
||
|
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
|
||
|
Atom n. 2
|
||
|
Z = 1.0000000000
|
||
|
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
|
||
|
|
||
|
------------------
|
||
|
Nuclear repulsion energy = 0.7142857143
|
||
|
------------------
|
||
|
|
||
|
Gaussian basis set
|
||
|
------------------
|
||
|
Atom n. 1
|
||
|
number of shells 9
|
||
|
------------------
|
||
|
s-type shell with K = 3
|
||
|
Exponents Contraction
|
||
|
33.8700000000 0.0060680000
|
||
|
5.0950000000 0.0453080000
|
||
|
1.1590000000 0.2028220000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.3258000000 1.0000000000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.1027000000 1.0000000000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.0252600000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
1.4070000000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.3880000000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.1020000000 1.0000000000
|
||
|
d-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
1.0570000000 1.0000000000
|
||
|
d-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.2470000000 1.0000000000
|
||
|
------------------
|
||
|
Atom n. 2
|
||
|
number of shells 9
|
||
|
------------------
|
||
|
s-type shell with K = 3
|
||
|
Exponents Contraction
|
||
|
33.8700000000 0.0060680000
|
||
|
5.0950000000 0.0453080000
|
||
|
1.1590000000 0.2028220000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.3258000000 1.0000000000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.1027000000 1.0000000000
|
||
|
s-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.0252600000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
1.4070000000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.3880000000 1.0000000000
|
||
|
p-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.1020000000 1.0000000000
|
||
|
d-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
1.0570000000 1.0000000000
|
||
|
d-type shell with K = 1
|
||
|
Exponents Contraction
|
||
|
0.2470000000 1.0000000000
|
||
|
------------------
|
||
|
Number of shells 18
|
||
|
------------------
|
||
|
|
||
|
------------------
|
||
|
Number of basis functions 50
|
||
|
------------------
|
||
|
|
||
|
----------------------------------------------------------
|
||
|
Number of states in ensemble = 2
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
----------------------------------------------------------
|
||
|
Ensemble weights
|
||
|
----------------------------------------------------------
|
||
|
1
|
||
|
1 0.75000000
|
||
|
2 0.25000000
|
||
|
|
||
|
|
||
|
Nuclear Coordinates (Angstrom)
|
||
|
------------------------------
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
Center Atomic Element Coordinates (Angstroms)
|
||
|
Number X Y Z
|
||
|
-----------------------------------------------------------------------
|
||
|
1 1 H 0.000000 0.000000 0.000000
|
||
|
2 1 H 0.000000 0.000000 0.740848
|
||
|
-----------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Nuclear repulsion :
|
||
|
0.714285662548
|
||
|
|
||
|
Atomic Basis set
|
||
|
----------------
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
# Angular Coordinates (Bohr) Exponents Coefficients
|
||
|
Momentum X Y Z
|
||
|
-----------------------------------------------------------------------
|
||
|
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
|
||
|
5.09500000e+00 4.53080000e-02
|
||
|
1.15900000e+00 2.02822000e-01
|
||
|
|
||
|
3.25800000e-01 1.00000000e+00
|
||
|
|
||
|
1.02700000e-01 1.00000000e+00
|
||
|
|
||
|
2.52600000e-02 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
|
||
|
|
||
|
3.88000000e-01 1.00000000e+00
|
||
|
|
||
|
1.02000000e-01 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
|
||
|
|
||
|
2.47000000e-01 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
|
||
|
5.09500000e+00 4.53080000e-02
|
||
|
1.15900000e+00 2.02822000e-01
|
||
|
|
||
|
3.25800000e-01 1.00000000e+00
|
||
|
|
||
|
1.02700000e-01 1.00000000e+00
|
||
|
|
||
|
2.52600000e-02 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
|
||
|
|
||
|
3.88000000e-01 1.00000000e+00
|
||
|
|
||
|
1.02000000e-01 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
|
||
|
|
||
|
2.47000000e-01 1.00000000e+00
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------------
|
||
|
|
||
|
171 significant shell pairs computed in 0.015583 seconds
|
||
|
1
|
||
|
2
|
||
|
3
|
||
|
4
|
||
|
7
|
||
|
10
|
||
|
13
|
||
|
19
|
||
|
25
|
||
|
26
|
||
|
27
|
||
|
28
|
||
|
29
|
||
|
32
|
||
|
35
|
||
|
38
|
||
|
44
|
||
|
Computed ERIs in 0.952923 seconds
|
||
|
Scaling integrals by 1.0000000000000000
|
||
|
|
||
|
Total CPU time for reading integrals = 0.650 seconds
|
||
|
|
||
|
|
||
|
Lowdin orthogonalization
|
||
|
|
||
|
----------------------------------------------------------
|
||
|
Quadrature grid: SG-1
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
Radial precision = 0.1E-06
|
||
|
Number of radial points = 86
|
||
|
Number of angular points = 194
|
||
|
Total number of points = 16684
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
* Restricted Kohn-Sham calculation *
|
||
|
* *** for ensembles *** *
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
*******************************************************************
|
||
|
* EXCHANGE RUNG *
|
||
|
*******************************************************************
|
||
|
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
|
||
|
* You have selected the following functional: RMFL20 *
|
||
|
*******************************************************************
|
||
|
|
||
|
|
||
|
*******************************************************************
|
||
|
* CORRELATION RUNG *
|
||
|
*******************************************************************
|
||
|
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
|
||
|
* You have selected the following functional: RMFL20 *
|
||
|
*******************************************************************
|
||
|
|
||
|
|
||
|
------------------------------------------------------------------------------------------
|
||
|
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
|
||
|
------------------------------------------------------------------------------------------
|
||
|
| 1 | 15.3057615875 | -0.7644145396 | -0.0832593328 | 0.088522 | 2.000014 |
|
||
|
| 2 | -0.9433629462 | -0.4661283635 | -0.0668384829 | 0.042553 | 2.000000 |
|
||
|
| 3 | -0.9505763664 | -0.4936259527 | -0.0690688262 | 0.014977 | 2.000000 |
|
||
|
| 4 | -0.9516401079 | -0.5069405872 | -0.0702303638 | 0.000535 | 2.000000 |
|
||
|
| 5 | -0.9516425520 | -0.5073280728 | -0.0702726465 | 0.000032 | 2.000000 |
|
||
|
| 6 | -0.9516425585 | -0.5073471207 | -0.0702746117 | 0.000002 | 2.000000 |
|
||
|
------------------------------------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -2.1402514374 au
|
||
|
Kinetic energy: 1.0620690456 au
|
||
|
Potential energy: -3.2023204829 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.4743231646 au
|
||
|
Coulomb energy: 1.0519448969 au
|
||
|
Exchange energy: -0.5073471207 au
|
||
|
Correlation energy: -0.0702746117 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.6659282728 au
|
||
|
Nuclear repulsion: 0.7142857143 au
|
||
|
Kohn-Sham energy: -0.9516425585 au
|
||
|
-------------------------------------------------
|
||
|
KS HOMO energy: -13.923951 eV
|
||
|
KS LUMO energy: -1.383733 eV
|
||
|
KS HOMO-LUMO gap: 12.540218 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
Kohn-Sham orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 -0.87845536 0.34222450 0.17295991 -0.26658518 0.00000000
|
||
|
2 -0.28849605 0.17154782 0.03672985 0.47850927 0.00000000
|
||
|
3 -0.09822084 -1.63521831 0.32937066 3.38172932 0.00000000
|
||
|
4 -0.00039045 2.24955324 -0.62617561 5.33896777 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01944315
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00113227
|
||
|
7 -0.01394603 -0.01084203 0.00586527 0.01083925 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02887030
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00168125
|
||
|
10 -0.02023026 -0.06872171 0.01702736 0.24250133 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.49144815
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02861935
|
||
|
13 -0.00242258 -0.61118144 0.15567263 1.38595368 0.00000000
|
||
|
14 -0.00032383 0.00032238 -0.00797754 0.00735054 0.00000000
|
||
|
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00292717
|
||
|
17 -0.00032383 0.00032238 -0.00797754 0.00735054 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017046
|
||
|
19 -0.00248057 -0.00371153 -0.00764931 0.01928187 0.00000000
|
||
|
20 -0.00244365 0.01717606 -0.06741325 0.09541466 0.00000000
|
||
|
21 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00775488
|
||
|
23 -0.00244365 0.01717601 -0.06741324 0.09541469 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045160
|
||
|
25 -0.00618027 -0.00216177 -0.04557865 0.20837146 0.00000000
|
||
|
26 -0.87845536 -0.34222450 0.17295991 0.26658518 0.00000000
|
||
|
27 -0.28849605 -0.17154782 0.03672985 -0.47850927 0.00000000
|
||
|
28 -0.09822084 1.63521831 0.32937066 -3.38172932 0.00000000
|
||
|
29 -0.00039045 -2.24955324 -0.62617561 -5.33896777 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01944315
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00113227
|
||
|
32 0.01394603 -0.01084203 -0.00586527 0.01083925 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02887030
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00168125
|
||
|
35 0.02023026 -0.06872171 -0.01702736 0.24250133 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.49144815
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02861935
|
||
|
38 0.00242258 -0.61118144 -0.15567263 1.38595368 0.00000000
|
||
|
39 -0.00032383 -0.00032238 -0.00797754 -0.00735054 0.00000000
|
||
|
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00292717
|
||
|
42 -0.00032383 -0.00032238 -0.00797754 -0.00735054 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017046
|
||
|
44 -0.00248057 0.00371153 -0.00764931 -0.01928187 0.00000000
|
||
|
45 -0.00244365 -0.01717606 -0.06741325 -0.09541466 0.00000000
|
||
|
46 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00775488
|
||
|
48 -0.00244365 -0.01717601 -0.06741324 -0.09541469 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00045160
|
||
|
50 -0.00618027 0.00216177 -0.04557865 -0.20837146 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.50783176 0.00000000 0.00000000 0.60182969
|
||
|
2 0.00000000 -0.22575645 0.00000000 0.00000000 0.97278506
|
||
|
3 0.00000000 1.99154625 0.00000000 0.00000000 -1.62916069
|
||
|
4 0.00000000 -0.70599862 0.00000000 0.00000000 0.22576656
|
||
|
5 0.00113227 0.00000000 -0.01218346 0.00070010 0.00000000
|
||
|
6 -0.01944315 0.00000000 -0.00070010 -0.01218346 0.00000000
|
||
|
7 0.00000000 0.00271464 0.00000000 0.00000000 0.00620780
|
||
|
8 0.00168125 0.00000000 0.32974343 -0.01894813 0.00000000
|
||
|
9 -0.02887030 0.00000000 0.01894812 0.32974348 0.00000000
|
||
|
10 0.00000000 -0.16909205 0.00000000 0.00000000 -0.06995399
|
||
|
11 0.02861935 0.00000000 2.93766192 -0.16880754 0.00000000
|
||
|
12 -0.49144815 0.00000000 0.16880754 2.93766199 0.00000000
|
||
|
13 0.00000000 -1.39398438 0.00000000 0.00000000 -1.98928798
|
||
|
14 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
|
||
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00017046 0.00000000 -0.00043243 0.00002485 0.00000000
|
||
|
17 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
|
||
|
18 -0.00292717 0.00000000 -0.00002485 -0.00043243 0.00000000
|
||
|
19 0.00000000 -0.03732065 0.00000000 0.00000000 0.05984141
|
||
|
20 0.00000000 -0.22621400 0.00000000 0.00000000 0.52701091
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00045160 0.00000000 0.33702428 -0.01936651 0.00000000
|
||
|
23 0.00000000 -0.22621402 0.00000000 0.00000000 0.52701090
|
||
|
24 0.00775484 0.00000000 0.01936650 0.33702432 0.00000000
|
||
|
25 0.00000000 -0.55504479 0.00000000 0.00000000 0.22038874
|
||
|
26 0.00000000 -0.50783176 0.00000000 0.00000000 0.60182969
|
||
|
27 0.00000000 -0.22575645 0.00000000 0.00000000 0.97278506
|
||
|
28 0.00000000 1.99154625 0.00000000 0.00000000 -1.62916069
|
||
|
29 0.00000000 -0.70599862 0.00000000 0.00000000 0.22576656
|
||
|
30 0.00113227 0.00000000 0.01218346 -0.00070010 0.00000000
|
||
|
31 -0.01944315 0.00000000 0.00070010 0.01218346 0.00000000
|
||
|
32 0.00000000 -0.00271464 0.00000000 0.00000000 -0.00620780
|
||
|
33 0.00168125 0.00000000 -0.32974343 0.01894813 0.00000000
|
||
|
34 -0.02887030 0.00000000 -0.01894812 -0.32974348 0.00000000
|
||
|
35 0.00000000 0.16909205 0.00000000 0.00000000 0.06995399
|
||
|
36 0.02861935 0.00000000 -2.93766192 0.16880754 0.00000000
|
||
|
37 -0.49144815 0.00000000 -0.16880754 -2.93766199 0.00000000
|
||
|
38 0.00000000 1.39398438 0.00000000 0.00000000 1.98928798
|
||
|
39 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.00017046 0.00000000 -0.00043243 0.00002485 0.00000000
|
||
|
42 0.00000000 -0.03062161 0.00000000 0.00000000 0.04489106
|
||
|
43 0.00292717 0.00000000 -0.00002485 -0.00043243 0.00000000
|
||
|
44 0.00000000 -0.03732065 0.00000000 0.00000000 0.05984141
|
||
|
45 0.00000000 -0.22621400 0.00000000 0.00000000 0.52701091
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.00045160 0.00000000 0.33702428 -0.01936651 0.00000000
|
||
|
48 0.00000000 -0.22621402 0.00000000 0.00000000 0.52701090
|
||
|
49 -0.00775484 0.00000000 0.01936650 0.33702432 0.00000000
|
||
|
50 0.00000000 -0.55504479 0.00000000 0.00000000 0.22038874
|
||
|
11 12 13 14 15
|
||
|
1 -0.47980106 0.85748889 0.00000004 0.00000000 0.06694506
|
||
|
2 -3.15061205 2.56815263 -0.00000007 -0.00000001 -0.64521835
|
||
|
3 -64.24814602 -81.79342242 -0.00000008 -0.00000001 -2.12936960
|
||
|
4 -3.66499385 0.67817628 0.00000002 0.00000000 0.37825793
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 -0.00525470 -0.04159555 -0.00000000 -0.00000000 -0.06868103
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 -1.35883607 -0.67930029 0.00000002 0.00000000 0.35521215
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 -15.37362566 -16.97579371 0.00000018 0.00000002 1.77031072
|
||
|
14 0.01320618 0.08244389 -0.02745076 -0.00022342 0.06596125
|
||
|
15 -0.00000000 0.00000000 0.00025798 -0.03169737 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.01320618 0.08244389 0.02745077 0.00022342 0.06596124
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 -0.04948861 0.02821889 0.00000000 0.00000000 0.07992689
|
||
|
20 0.50753236 2.01618529 0.46881809 0.00381566 0.36745028
|
||
|
21 -0.00000000 -0.00000001 -0.00440595 0.54134451 -0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.50753236 2.01618537 -0.46881812 -0.00381566 0.36745033
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 -0.31686313 1.56563132 0.00000011 0.00000001 1.89408271
|
||
|
26 0.47980106 -0.85748889 0.00000004 0.00000000 0.06694506
|
||
|
27 3.15061205 -2.56815263 -0.00000007 -0.00000001 -0.64521835
|
||
|
28 64.24814602 81.79342242 -0.00000008 -0.00000001 -2.12936960
|
||
|
29 3.66499385 -0.67817628 0.00000002 0.00000000 0.37825793
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 -0.00525470 -0.04159555 0.00000000 0.00000000 0.06868103
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 -1.35883607 -0.67930029 -0.00000002 -0.00000000 -0.35521215
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
38 -15.37362566 -16.97579371 -0.00000018 -0.00000002 -1.77031072
|
||
|
39 -0.01320618 -0.08244389 -0.02745076 -0.00022342 0.06596125
|
||
|
40 0.00000000 -0.00000000 0.00025798 -0.03169737 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 -0.01320618 -0.08244389 0.02745077 0.00022342 0.06596124
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.04948861 -0.02821889 0.00000000 0.00000000 0.07992689
|
||
|
45 -0.50753236 -2.01618529 0.46881809 0.00381566 0.36745028
|
||
|
46 0.00000000 0.00000001 -0.00440595 0.54134451 -0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 -0.50753236 -2.01618537 -0.46881812 -0.00381566 0.36745033
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
50 0.31686313 -1.56563132 0.00000011 0.00000001 1.89408271
|
||
|
16 17 18 19 20
|
||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.27997734
|
||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.85872142
|
||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 2.63498531
|
||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22427479
|
||
|
5 -0.02574896 -0.00145919 -0.06299795 0.00367623 0.00000000
|
||
|
6 -0.00145919 0.02574897 -0.00367623 -0.06299794 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00057318
|
||
|
8 0.63220625 0.03582711 0.92154825 -0.05377680 0.00000000
|
||
|
9 0.03582711 -0.63220626 0.05377680 0.92154820 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14564364
|
||
|
11 -0.41455187 -0.02349264 2.80556121 -0.16371807 0.00000000
|
||
|
12 -0.02349264 0.41455188 0.16371807 2.80556113 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.61051953
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13019116
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00704318 -0.00039914 0.01499444 -0.00087500 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13019116
|
||
|
18 -0.00039914 0.00704318 0.00087500 0.01499444 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13989117
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.36667281
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
22 0.16885065 0.00956876 1.37724605 -0.08036897 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.36667278
|
||
|
24 0.00956876 -0.16885064 0.08036897 1.37724603 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.20210290
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.27997734
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.85872142
|
||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 2.63498531
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22427479
|
||
|
30 -0.02574896 -0.00145919 0.06299795 -0.00367623 0.00000000
|
||
|
31 -0.00145919 0.02574897 0.00367623 0.06299794 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057318
|
||
|
33 0.63220625 0.03582711 -0.92154825 0.05377680 0.00000000
|
||
|
34 0.03582711 -0.63220626 -0.05377680 -0.92154820 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14564364
|
||
|
36 -0.41455187 -0.02349264 -2.80556121 0.16371807 0.00000000
|
||
|
37 -0.02349264 0.41455188 -0.16371807 -2.80556113 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.61051953
|
||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13019116
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00704318 0.00039914 0.01499444 -0.00087500 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13019116
|
||
|
43 0.00039914 -0.00704318 0.00087500 0.01499444 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13989117
|
||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.36667281
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
47 -0.16885065 -0.00956876 1.37724605 -0.08036897 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.36667278
|
||
|
49 -0.00956876 0.16885064 0.08036897 1.37724603 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.20210290
|
||
|
21 22 23 24 25
|
||
|
1 -0.23696224 -0.00000001 -0.00000011 0.00000000 0.00000000
|
||
|
2 10.02666233 0.00000019 0.00000168 0.00000000 0.00000000
|
||
|
3 35.44256079 0.00000156 0.00001371 0.00000000 0.00000000
|
||
|
4 2.05132491 0.00000002 0.00000015 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.04218667 0.00247409
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00247409 -0.04218667
|
||
|
7 0.05235452 0.00000000 0.00000002 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 -0.60039481 -0.03521097
|
||
|
9 0.00000000 0.00000000 0.00000000 -0.03521098 0.60039481
|
||
|
10 3.92527569 0.00000009 0.00000084 0.00000000 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.17818809 0.01045008
|
||
|
12 0.00000000 0.00000000 0.00000000 0.01045008 -0.17818808
|
||
|
13 9.02628772 0.00000034 0.00000297 0.00000000 0.00000000
|
||
|
14 -0.00061301 -0.00013127 0.04147415 0.00000000 0.00000000
|
||
|
15 -0.00000000 0.04789023 0.00015157 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 -0.03147456 -0.00184587
|
||
|
17 -0.00061300 0.00013126 -0.04147421 0.00000000 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 -0.00184587 0.03147456
|
||
|
19 0.19443241 0.00000000 0.00000002 0.00000000 0.00000000
|
||
|
20 -0.21106499 0.00425901 -1.34569105 0.00000000 0.00000000
|
||
|
21 0.00000002 -1.55386957 -0.00491795 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 1.16097020 0.06808669
|
||
|
23 -0.21106525 -0.00425913 1.34569003 0.00000000 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.06808669 -1.16097020
|
||
|
25 2.43323872 0.00000001 0.00000008 0.00000000 0.00000000
|
||
|
26 0.23696224 0.00000001 0.00000011 0.00000000 0.00000000
|
||
|
27 -10.02666233 -0.00000019 -0.00000168 0.00000000 0.00000000
|
||
|
28 -35.44256079 -0.00000156 -0.00001371 0.00000000 0.00000000
|
||
|
29 -2.05132491 -0.00000002 -0.00000015 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.04218667 0.00247409
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00247409 -0.04218667
|
||
|
32 0.05235452 0.00000000 0.00000002 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 -0.60039481 -0.03521097
|
||
|
34 0.00000000 0.00000000 0.00000000 -0.03521098 0.60039481
|
||
|
35 3.92527569 0.00000009 0.00000084 0.00000000 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.17818809 0.01045008
|
||
|
37 0.00000000 0.00000000 0.00000000 0.01045008 -0.17818808
|
||
|
38 9.02628772 0.00000034 0.00000297 0.00000000 0.00000000
|
||
|
39 0.00061301 0.00013127 -0.04147415 0.00000000 0.00000000
|
||
|
40 0.00000000 -0.04789023 -0.00015157 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.03147456 0.00184587
|
||
|
42 0.00061300 -0.00013126 0.04147421 0.00000000 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00184587 -0.03147456
|
||
|
44 -0.19443241 -0.00000000 -0.00000002 0.00000000 0.00000000
|
||
|
45 0.21106499 -0.00425901 1.34569105 0.00000000 0.00000000
|
||
|
46 -0.00000002 1.55386957 0.00491795 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 -1.16097020 -0.06808669
|
||
|
48 0.21106525 0.00425913 -1.34569003 0.00000000 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 -0.06808669 1.16097020
|
||
|
50 -2.43323872 -0.00000001 -0.00000008 0.00000000 0.00000000
|
||
|
26 27 28 29 30
|
||
|
1 -0.22611762 0.42756936 0.00000000 0.00000000 -1.31260201
|
||
|
2 5.76515190 -2.18092920 0.00000000 0.00000000 -28.90840582
|
||
|
3 73.75969642 -1.21743794 0.00000000 0.00000000 -37.21956944
|
||
|
4 -0.20554424 0.18587567 0.00000000 0.00000000 -1.06264516
|
||
|
5 0.00000000 0.00000000 0.06992300 -0.00404044 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00404044 0.06992300 0.00000000
|
||
|
7 0.07303192 -0.07832760 0.00000000 0.00000000 -0.09052303
|
||
|
8 0.00000000 0.00000000 -3.70416977 0.21404241 0.00000000
|
||
|
9 0.00000000 0.00000000 -0.21404241 -3.70416979 0.00000000
|
||
|
10 3.54337583 2.19987434 0.00000000 0.00000000 -13.37348591
|
||
|
11 0.00000000 0.00000000 -1.97325139 0.11402271 0.00000000
|
||
|
12 0.00000000 0.00000000 -0.11402271 -1.97325139 0.00000000
|
||
|
13 15.08295639 1.48268460 0.00000000 0.00000000 -8.61660000
|
||
|
14 -0.19295262 0.05248102 0.00000000 0.00000000 0.05137616
|
||
|
15 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 0.00000000 0.00000000 -0.08530218 0.00492912 0.00000000
|
||
|
17 -0.19295261 0.05248103 0.00000000 0.00000000 0.05137616
|
||
|
18 0.00000000 0.00000000 -0.00492912 -0.08530218 0.00000000
|
||
|
19 0.01182436 0.12590390 0.00000000 0.00000000 -0.38111031
|
||
|
20 -3.91722761 0.17579610 0.00000000 0.00000000 1.86846352
|
||
|
21 0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 -1.84449985 0.10658291 0.00000000
|
||
|
23 -3.91722788 0.17579610 0.00000000 0.00000000 1.86846352
|
||
|
24 0.00000000 0.00000000 -0.10658291 -1.84449986 0.00000000
|
||
|
25 -1.01323999 2.44855926 0.00000000 0.00000000 -1.99960070
|
||
|
26 0.22611762 0.42756936 0.00000000 0.00000000 1.31260201
|
||
|
27 -5.76515190 -2.18092920 0.00000000 0.00000000 28.90840582
|
||
|
28 -73.75969642 -1.21743793 0.00000000 0.00000000 37.21956944
|
||
|
29 0.20554424 0.18587567 0.00000000 0.00000000 1.06264516
|
||
|
30 0.00000000 0.00000000 -0.06992300 0.00404044 0.00000000
|
||
|
31 0.00000000 0.00000000 -0.00404044 -0.06992300 0.00000000
|
||
|
32 0.07303192 0.07832760 0.00000000 0.00000000 -0.09052303
|
||
|
33 0.00000000 0.00000000 3.70416977 -0.21404241 0.00000000
|
||
|
34 0.00000000 0.00000000 0.21404241 3.70416979 0.00000000
|
||
|
35 3.54337583 -2.19987434 0.00000000 0.00000000 -13.37348591
|
||
|
36 0.00000000 0.00000000 1.97325139 -0.11402271 0.00000000
|
||
|
37 0.00000000 0.00000000 0.11402271 1.97325139 0.00000000
|
||
|
38 15.08295639 -1.48268460 0.00000000 0.00000000 -8.61660000
|
||
|
39 0.19295262 0.05248102 0.00000000 0.00000000 -0.05137616
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 -0.08530218 0.00492912 0.00000000
|
||
|
42 0.19295261 0.05248103 0.00000000 0.00000000 -0.05137616
|
||
|
43 0.00000000 0.00000000 -0.00492912 -0.08530218 0.00000000
|
||
|
44 -0.01182436 0.12590390 0.00000000 0.00000000 0.38111031
|
||
|
45 3.91722761 0.17579610 0.00000000 0.00000000 -1.86846352
|
||
|
46 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 -1.84449985 0.10658291 0.00000000
|
||
|
48 3.91722788 0.17579610 0.00000000 0.00000000 -1.86846352
|
||
|
49 0.00000000 0.00000000 -0.10658291 -1.84449986 0.00000000
|
||
|
50 1.01323999 2.44855926 0.00000000 0.00000000 1.99960070
|
||
|
31 32 33 34 35
|
||
|
1 6.63424085 5.52300037 0.00000000 0.00000000 -0.00000007
|
||
|
2 -2.18980462 -20.80691427 0.00000000 0.00000000 0.00000003
|
||
|
3 -2.49761557 -47.35320015 0.00000000 0.00000000 0.00000002
|
||
|
4 0.20574062 0.44067664 0.00000000 0.00000000 -0.00000000
|
||
|
5 0.00000000 0.00000000 0.63185859 -0.03714787 0.00000000
|
||
|
6 0.00000000 0.00000000 0.03714787 0.63185859 0.00000000
|
||
|
7 -0.01363766 -0.56207741 0.00000000 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 -0.46654087 0.02742860 0.00000000
|
||
|
9 0.00000000 0.00000000 -0.02742860 -0.46654087 0.00000000
|
||
|
10 -0.41886556 -9.04178237 0.00000000 0.00000000 -0.00000001
|
||
|
11 0.00000000 0.00000000 0.16347768 -0.00961109 0.00000000
|
||
|
12 0.00000000 0.00000000 0.00961109 0.16347768 0.00000000
|
||
|
13 -0.74250485 -9.26749901 0.00000000 0.00000000 -0.00000000
|
||
|
14 0.54968372 0.67478661 0.00000000 0.00000000 -0.59152032
|
||
|
15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00095088
|
||
|
16 0.00000000 0.00000000 0.33124243 -0.01947421 0.00000000
|
||
|
17 0.54968372 0.67478661 0.00000000 0.00000000 0.59152031
|
||
|
18 0.00000000 0.00000000 0.01947421 0.33124244 0.00000000
|
||
|
19 0.89596650 -0.25044665 0.00000000 0.00000000 -0.00000001
|
||
|
20 1.57311525 4.15870542 0.00000000 0.00000000 0.21530947
|
||
|
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00034611
|
||
|
22 0.00000000 0.00000000 -0.16155555 0.00949808 0.00000000
|
||
|
23 1.57311525 4.15870544 0.00000000 0.00000000 -0.21530950
|
||
|
24 0.00000000 0.00000000 -0.00949808 -0.16155555 0.00000000
|
||
|
25 0.80439471 1.38230723 0.00000000 0.00000000 -0.00000002
|
||
|
26 6.63424085 -5.52300037 0.00000000 0.00000000 -0.00000007
|
||
|
27 -2.18980462 20.80691427 0.00000000 0.00000000 0.00000003
|
||
|
28 -2.49761557 47.35320015 0.00000000 0.00000000 0.00000002
|
||
|
29 0.20574062 -0.44067664 0.00000000 0.00000000 -0.00000000
|
||
|
30 0.00000000 0.00000000 0.63185859 -0.03714787 0.00000000
|
||
|
31 0.00000000 0.00000000 0.03714787 0.63185859 0.00000000
|
||
|
32 0.01363766 -0.56207741 0.00000000 0.00000000 -0.00000000
|
||
|
33 0.00000000 0.00000000 -0.46654087 0.02742860 0.00000000
|
||
|
34 0.00000000 0.00000000 -0.02742860 -0.46654087 0.00000000
|
||
|
35 0.41886556 -9.04178237 0.00000000 0.00000000 0.00000001
|
||
|
36 0.00000000 0.00000000 0.16347768 -0.00961109 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00961109 0.16347768 0.00000000
|
||
|
38 0.74250485 -9.26749901 0.00000000 0.00000000 0.00000000
|
||
|
39 0.54968372 -0.67478661 0.00000000 0.00000000 -0.59152032
|
||
|
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00095088
|
||
|
41 0.00000000 0.00000000 -0.33124243 0.01947421 0.00000000
|
||
|
42 0.54968372 -0.67478661 0.00000000 0.00000000 0.59152031
|
||
|
43 0.00000000 0.00000000 -0.01947421 -0.33124244 0.00000000
|
||
|
44 0.89596650 0.25044665 0.00000000 0.00000000 -0.00000001
|
||
|
45 1.57311525 -4.15870542 0.00000000 0.00000000 0.21530947
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00034611
|
||
|
47 0.00000000 0.00000000 0.16155555 -0.00949808 0.00000000
|
||
|
48 1.57311525 -4.15870544 0.00000000 0.00000000 -0.21530950
|
||
|
49 0.00000000 0.00000000 0.00949808 0.16155555 0.00000000
|
||
|
50 0.80439471 -1.38230723 0.00000000 0.00000000 -0.00000002
|
||
|
36 37 38 39 40
|
||
|
1 -0.00000001 -0.00770575 -0.00000000 0.00000000 0.00000000
|
||
|
2 0.00000000 -1.84939888 0.00000051 -0.00000006 0.00000000
|
||
|
3 0.00000000 -0.61375127 0.00000066 -0.00000008 0.00000000
|
||
|
4 -0.00000000 0.08408821 0.00000000 -0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69137924
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03812890
|
||
|
7 0.00000000 -1.00260270 0.00000000 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47372830
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02612566
|
||
|
10 -0.00000000 2.16048675 0.00000023 -0.00000003 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11309623
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00623715
|
||
|
13 0.00000000 0.72595478 0.00000014 -0.00000002 0.00000000
|
||
|
14 -0.00082349 0.05501681 -0.82011843 0.00071466 0.00000000
|
||
|
15 -0.68302883 -0.00000000 0.00082522 0.94699118 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61306355
|
||
|
17 0.00082349 0.05501681 0.82011840 -0.00071466 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03380986
|
||
|
19 -0.00000000 0.52470761 0.00000001 -0.00000000 0.00000000
|
||
|
20 0.00029974 0.12514298 0.46084292 -0.00040158 0.00000000
|
||
|
21 0.24861800 0.00000000 -0.00046371 -0.53213569 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37030309
|
||
|
23 -0.00029975 0.12514297 -0.46084304 0.00040159 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02042186
|
||
|
25 -0.00000000 1.56002289 0.00000000 -0.00000000 0.00000000
|
||
|
26 -0.00000001 -0.00770575 0.00000000 -0.00000000 0.00000000
|
||
|
27 0.00000000 -1.84939888 -0.00000051 0.00000006 0.00000000
|
||
|
28 0.00000000 -0.61375127 -0.00000066 0.00000008 0.00000000
|
||
|
29 -0.00000000 0.08408821 -0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69137924
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03812890
|
||
|
32 -0.00000000 1.00260270 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47372830
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02612566
|
||
|
35 0.00000000 -2.16048675 0.00000023 -0.00000003 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11309623
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00623715
|
||
|
38 0.00000000 -0.72595478 0.00000014 -0.00000002 0.00000000
|
||
|
39 -0.00082349 0.05501681 0.82011843 -0.00071466 0.00000000
|
||
|
40 -0.68302883 -0.00000000 -0.00082522 -0.94699118 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61306355
|
||
|
42 0.00082349 0.05501681 -0.82011840 0.00071466 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03380986
|
||
|
44 -0.00000000 0.52470761 -0.00000001 0.00000000 0.00000000
|
||
|
45 0.00029974 0.12514298 -0.46084292 0.00040158 0.00000000
|
||
|
46 0.24861800 0.00000000 0.00046371 0.53213569 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37030309
|
||
|
48 -0.00029975 0.12514297 0.46084304 -0.00040159 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02042186
|
||
|
50 -0.00000000 1.56002289 -0.00000000 0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.98778121 -4.81728596
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.02501703 3.96189544
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.57043081 1.99021962
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74178933 -0.16254135
|
||
|
5 0.03812890 -0.59789055 0.03357664 0.00000000 0.00000000
|
||
|
6 -0.69137924 -0.03357664 -0.59789055 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.26602349 -0.09990065
|
||
|
8 -0.02612566 3.25970290 -0.18306006 0.00000000 0.00000000
|
||
|
9 0.47372830 0.18306006 3.25970289 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.97688904 0.67890346
|
||
|
11 0.00623715 0.74304752 -0.04172844 0.00000000 0.00000000
|
||
|
12 -0.11309623 0.04172844 0.74304752 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.86531141 0.38024500
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00956203 -1.77523103
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 -0.03380986 1.01454637 -0.05697541 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00956205 -1.77523103
|
||
|
18 0.61306355 0.05697541 1.01454636 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.64654978 -1.24214569
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26317788 -1.39185467
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.02042186 1.01573973 -0.05704243 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26317787 -1.39185468
|
||
|
24 -0.37030309 0.05704243 1.01573973 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.76245162 -0.88983953
|
||
|
26 0.00000000 0.00000000 0.00000000 3.98778121 -4.81728596
|
||
|
27 0.00000000 0.00000000 0.00000000 20.02501703 3.96189544
|
||
|
28 0.00000000 0.00000000 0.00000000 10.57043081 1.99021962
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74178933 -0.16254135
|
||
|
30 0.03812890 0.59789055 -0.03357664 0.00000000 0.00000000
|
||
|
31 -0.69137924 0.03357664 0.59789055 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.26602349 0.09990065
|
||
|
33 -0.02612566 -3.25970290 0.18306006 0.00000000 0.00000000
|
||
|
34 0.47372830 -0.18306006 -3.25970289 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.97688904 -0.67890346
|
||
|
36 0.00623715 -0.74304752 0.04172844 0.00000000 0.00000000
|
||
|
37 -0.11309623 -0.04172844 -0.74304752 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.86531141 -0.38024500
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00956203 -1.77523103
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.03380986 1.01454637 -0.05697541 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00956205 -1.77523103
|
||
|
43 -0.61306355 0.05697541 1.01454636 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.64654978 -1.24214569
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26317788 -1.39185467
|
||
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
47 -0.02042186 1.01573973 -0.05704243 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26317787 -1.39185468
|
||
|
49 0.37030309 0.05704243 1.01573973 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.76245162 -0.88983953
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.61571152 -5.87527188 14.48665690
|
||
|
2 0.00000000 0.00000000 -18.89399168 0.19938419 9.68424617
|
||
|
3 0.00000000 0.00000000 -31.11710568 0.30129492 -4.32626901
|
||
|
4 0.00000000 0.00000000 0.35977114 -0.03624853 0.65013075
|
||
|
5 1.12186136 0.06357672 0.00000000 0.00000000 0.00000000
|
||
|
6 0.06357672 -1.12186136 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.39919161 -0.18388088 3.00672882
|
||
|
8 -0.11597612 -0.00657245 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.00657245 0.11597612 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.21399775 1.09625229 6.06433310
|
||
|
11 -0.47846485 -0.02711496 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.02711496 0.47846485 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.96800259 0.02077230 -0.24374760
|
||
|
14 0.00000000 0.00000000 1.77561212 -0.47389143 0.84161681
|
||
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
16 1.29350834 0.07330409 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77561213 -0.47389143 0.84161681
|
||
|
18 0.07330409 -1.29350834 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.63061243 1.23767979 3.60781848
|
||
|
20 0.00000000 0.00000000 3.26550393 -0.19068075 1.01172126
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.31475900 -0.01783763 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.26550393 -0.19068075 1.01172126
|
||
|
24 -0.01783763 0.31475900 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35351663 0.11352557 1.85448410
|
||
|
26 0.00000000 0.00000000 -2.61571152 -5.87527188 -14.48665690
|
||
|
27 0.00000000 0.00000000 18.89399168 0.19938419 -9.68424617
|
||
|
28 0.00000000 0.00000000 31.11710568 0.30129492 4.32626901
|
||
|
29 0.00000000 0.00000000 -0.35977114 -0.03624853 -0.65013075
|
||
|
30 -1.12186136 -0.06357672 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.06357672 1.12186136 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.39919161 0.18388088 3.00672882
|
||
|
33 0.11597612 0.00657245 0.00000000 0.00000000 0.00000000
|
||
|
34 0.00657245 -0.11597612 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.21399775 -1.09625229 6.06433310
|
||
|
36 0.47846485 0.02711496 0.00000000 0.00000000 0.00000000
|
||
|
37 0.02711496 -0.47846485 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.96800259 -0.02077230 -0.24374760
|
||
|
39 0.00000000 0.00000000 -1.77561212 -0.47389143 -0.84161681
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 1.29350834 0.07330409 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77561213 -0.47389143 -0.84161681
|
||
|
43 0.07330409 -1.29350834 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.63061243 1.23767979 -3.60781848
|
||
|
45 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126
|
||
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
47 -0.31475900 -0.01783763 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.26550393 -0.19068075 -1.01172126
|
||
|
49 -0.01783763 0.31475900 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35351663 0.11352557 -1.85448410
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.51169577
|
||
|
2 -0.05085124
|
||
|
3 -0.02136842
|
||
|
4 0.04131742
|
||
|
5 0.05325647
|
||
|
6 0.05325649
|
||
|
7 0.14638143
|
||
|
8 0.18245946
|
||
|
9 0.18245949
|
||
|
10 0.20715325
|
||
|
11 0.25595938
|
||
|
12 0.36907101
|
||
|
13 0.56965857
|
||
|
14 0.56965865
|
||
|
15 0.61279224
|
||
|
16 0.62679295
|
||
|
17 0.62679296
|
||
|
18 0.68324048
|
||
|
19 0.68324050
|
||
|
20 0.75980757
|
||
|
21 0.82255628
|
||
|
22 0.85114473
|
||
|
23 0.85114490
|
||
|
24 0.86103244
|
||
|
25 0.86103246
|
||
|
26 1.01926407
|
||
|
27 1.49415996
|
||
|
28 1.62274037
|
||
|
29 1.62274040
|
||
|
30 2.01780180
|
||
|
31 2.49808088
|
||
|
32 2.66062250
|
||
|
33 3.08960872
|
||
|
34 3.08960873
|
||
|
35 3.13424639
|
||
|
36 3.13424759
|
||
|
37 3.76468798
|
||
|
38 3.93638300
|
||
|
39 3.93638509
|
||
|
40 3.94383951
|
||
|
41 3.94383953
|
||
|
42 4.03672364
|
||
|
43 4.03672366
|
||
|
44 4.67328732
|
||
|
45 5.05749746
|
||
|
46 5.23972573
|
||
|
47 5.23972578
|
||
|
48 5.25882796
|
||
|
49 5.48115088
|
||
|
50 9.38788750
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.9516425585 au
|
||
|
GIC Ensemble energy: -0.8428154751 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.2478634164 au
|
||
|
Kinetic energy state 2: 0.5046859330 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.7828314144 au
|
||
|
Potential energy state 2: -1.4607876884 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3855638737 au
|
||
|
Hartree energy state 2: 0.4867977849 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6318952039 au
|
||
|
Exchange energy state 2: -0.1337028776 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0788085632 au
|
||
|
Correlation energy state 2: -0.0450742354 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0372510207 au
|
||
|
c ensemble derivative state 1: -0.0018565283 au
|
||
|
xc ensemble derivative state 1: 0.0353944924 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1117530620 au
|
||
|
c ensemble derivative state 2: 0.0055695850 au
|
||
|
xc ensemble derivative state 2: -0.1061834771 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1104276847 au
|
||
|
Individual energy state 2: -0.0399788462 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.0704488385 au
|
||
|
|
||
|
x energy contribution : 0.4981923263 au
|
||
|
c energy contribution : 0.0337343278 au
|
||
|
xc energy contribution : 0.5319266542 au
|
||
|
|
||
|
x ensemble derivative : -0.1490040827 au
|
||
|
c ensemble derivative : 0.0074261133 au
|
||
|
xc ensemble derivative : -0.1415779694 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 29.1283965593 eV
|
||
|
|
||
|
x energy contribution : 13.5565037045 eV
|
||
|
c energy contribution : 0.9179578166 eV
|
||
|
xc energy contribution : 14.4744615211 eV
|
||
|
|
||
|
x ensemble derivative : -4.0546076134 eV
|
||
|
c ensemble derivative : 0.2020748348 eV
|
||
|
xc ensemble derivative : -3.8525327786 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 97.162 seconds
|
||
|
|