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 0.70000000
|
||
|
2 0.30000000
|
||
|
|
||
|
|
||
|
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 0.014435 seconds
|
||
|
1
|
||
|
2
|
||
|
3
|
||
|
4
|
||
|
7
|
||
|
10
|
||
|
13
|
||
|
19
|
||
|
25
|
||
|
26
|
||
|
27
|
||
|
28
|
||
|
29
|
||
|
32
|
||
|
35
|
||
|
38
|
||
|
44
|
||
|
Computed ERIs in 0.935785 seconds
|
||
|
Scaling integrals by 1.0000000000000000
|
||
|
|
||
|
Total CPU time for reading integrals = 0.418 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: RVWN5 *
|
||
|
*******************************************************************
|
||
|
|
||
|
|
||
|
------------------------------------------------------------------------------------------
|
||
|
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
|
||
|
------------------------------------------------------------------------------------------
|
||
|
| 1 | 14.8985144081 | -0.7595156818 | -0.1009928752 | 0.105823 | 2.000013 |
|
||
|
| 2 | -0.9149360900 | -0.4533341846 | -0.0784642672 | 0.044170 | 2.000000 |
|
||
|
| 3 | -0.9253234981 | -0.4903864491 | -0.0823784055 | 0.013108 | 2.000000 |
|
||
|
| 4 | -0.9262802704 | -0.5031271522 | -0.0837951576 | 0.000551 | 2.000000 |
|
||
|
| 5 | -0.9262832655 | -0.5037190271 | -0.0838681008 | 0.000012 | 2.000000 |
|
||
|
| 6 | -0.9262832722 | -0.5037187109 | -0.0838688990 | 0.000001 | 2.000000 |
|
||
|
------------------------------------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -2.0797462941 au
|
||
|
Kinetic energy: 1.0691093697 au
|
||
|
Potential energy: -3.1488556639 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.4391773077 au
|
||
|
Coulomb energy: 1.0267649176 au
|
||
|
Exchange energy: -0.5037187109 au
|
||
|
Correlation energy: -0.0838688990 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.6405689865 au
|
||
|
Nuclear repulsion: 0.7142857143 au
|
||
|
Kohn-Sham energy: -0.9262832722 au
|
||
|
-------------------------------------------------
|
||
|
KS HOMO energy: -14.714546 eV
|
||
|
KS LUMO energy: -1.699511 eV
|
||
|
KS HOMO-LUMO gap: 13.015036 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
Kohn-Sham orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 0.89376339 -0.37816206 -0.18690675 0.26620115 0.00000000
|
||
|
2 0.29010378 -0.17974120 -0.04466223 -0.40165353 0.00000000
|
||
|
3 0.09273921 1.67213586 -0.27281233 -2.66289834 0.00000000
|
||
|
4 -0.00030466 -1.88667660 0.60601263 -5.40274633 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110483
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.01937790
|
||
|
7 0.01476769 0.01205172 -0.00608615 -0.01053777 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210587
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03693527
|
||
|
10 0.02171570 0.07733562 -0.02113482 -0.21601834 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02775436
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.48678938
|
||
|
13 0.00287614 0.64881125 -0.18211387 -1.17041254 0.00000000
|
||
|
14 0.00042625 -0.00013756 0.00709988 -0.00674234 0.00000000
|
||
|
15 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018108
|
||
|
17 0.00042627 -0.00013757 0.00709986 -0.00674234 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00317608
|
||
|
19 0.00287439 0.00487053 0.00638357 -0.01796193 0.00000000
|
||
|
20 0.00158460 -0.01298776 0.06098404 -0.08990819 0.00000000
|
||
|
21 -0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00056483
|
||
|
23 0.00158464 -0.01298790 0.06098410 -0.08990811 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990674
|
||
|
25 0.00645366 0.00809352 0.03342322 -0.18808069 0.00000000
|
||
|
26 0.89376339 0.37816206 -0.18690675 -0.26620115 0.00000000
|
||
|
27 0.29010378 0.17974120 -0.04466223 0.40165353 0.00000000
|
||
|
28 0.09273921 -1.67213586 -0.27281233 2.66289834 0.00000000
|
||
|
29 -0.00030466 1.88667660 0.60601263 5.40274633 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110483
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01937790
|
||
|
32 -0.01476769 0.01205172 0.00608615 -0.01053777 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210587
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03693527
|
||
|
35 -0.02171570 0.07733562 0.02113482 -0.21601834 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02775436
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.48678938
|
||
|
38 -0.00287614 0.64881125 0.18211387 -1.17041254 0.00000000
|
||
|
39 0.00042625 0.00013756 0.00709988 0.00674234 0.00000000
|
||
|
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00018108
|
||
|
42 0.00042627 0.00013757 0.00709986 0.00674234 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00317608
|
||
|
44 0.00287439 -0.00487053 0.00638357 0.01796193 0.00000000
|
||
|
45 0.00158460 0.01298776 0.06098404 0.08990819 0.00000000
|
||
|
46 -0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056483
|
||
|
48 0.00158464 0.01298790 0.06098410 0.08990811 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00990674
|
||
|
50 0.00645366 -0.00809352 0.03342322 0.18808069 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.50088555 0.00000000 0.00000000 -0.59775421
|
||
|
2 0.00000000 -0.22763756 0.00000000 0.00000000 -0.96179177
|
||
|
3 0.00000000 1.97532959 0.00000000 0.00000000 1.60497446
|
||
|
4 0.00000000 -0.71941661 0.00000000 0.00000000 -0.22526890
|
||
|
5 0.01937790 0.00000000 -0.00066210 -0.01155521 0.00000000
|
||
|
6 0.00110483 0.00000000 0.01155521 -0.00066210 0.00000000
|
||
|
7 0.00000000 0.00189008 0.00000000 0.00000000 -0.00623334
|
||
|
8 0.03693528 0.00000000 0.01850525 0.32296052 0.00000000
|
||
|
9 0.00210587 0.00000000 -0.32296044 0.01850525 0.00000000
|
||
|
10 0.00000000 -0.16581967 0.00000000 0.00000000 0.06876529
|
||
|
11 0.48678938 0.00000000 0.16716957 2.91750568 0.00000000
|
||
|
12 0.02775436 0.00000000 -2.91750546 0.16716958 0.00000000
|
||
|
13 0.00000000 -1.36926327 0.00000000 0.00000000 1.98300448
|
||
|
14 0.00000000 -0.02995750 0.00000000 0.00000000 -0.04396716
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00317608 0.00000000 -0.00003262 -0.00056938 0.00000000
|
||
|
17 0.00000000 -0.02995751 0.00000000 0.00000000 -0.04396718
|
||
|
18 0.00018108 0.00000000 0.00056938 -0.00003262 0.00000000
|
||
|
19 0.00000000 -0.03677931 0.00000000 0.00000000 -0.05915786
|
||
|
20 0.00000000 -0.22219904 0.00000000 0.00000000 -0.51668095
|
||
|
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
||
|
22 -0.00990680 0.00000000 0.01874365 0.32712128 0.00000000
|
||
|
23 0.00000000 -0.22219897 0.00000000 0.00000000 -0.51668075
|
||
|
24 -0.00056484 0.00000000 -0.32712117 0.01874366 0.00000000
|
||
|
25 0.00000000 -0.53684469 0.00000000 0.00000000 -0.21719903
|
||
|
26 0.00000000 -0.50088555 0.00000000 0.00000000 -0.59775421
|
||
|
27 0.00000000 -0.22763756 0.00000000 0.00000000 -0.96179177
|
||
|
28 0.00000000 1.97532959 0.00000000 0.00000000 1.60497446
|
||
|
29 0.00000000 -0.71941661 0.00000000 0.00000000 -0.22526890
|
||
|
30 0.01937790 0.00000000 0.00066210 0.01155521 0.00000000
|
||
|
31 0.00110483 0.00000000 -0.01155521 0.00066210 0.00000000
|
||
|
32 0.00000000 -0.00189008 0.00000000 0.00000000 0.00623334
|
||
|
33 0.03693528 0.00000000 -0.01850525 -0.32296052 0.00000000
|
||
|
34 0.00210587 0.00000000 0.32296044 -0.01850525 0.00000000
|
||
|
35 0.00000000 0.16581967 0.00000000 0.00000000 -0.06876529
|
||
|
36 0.48678938 0.00000000 -0.16716957 -2.91750568 0.00000000
|
||
|
37 0.02775436 0.00000000 2.91750546 -0.16716958 0.00000000
|
||
|
38 0.00000000 1.36926327 0.00000000 0.00000000 -1.98300448
|
||
|
39 0.00000000 -0.02995750 0.00000000 0.00000000 -0.04396716
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.00317608 0.00000000 -0.00003262 -0.00056938 0.00000000
|
||
|
42 0.00000000 -0.02995751 0.00000000 0.00000000 -0.04396718
|
||
|
43 -0.00018108 0.00000000 0.00056938 -0.00003262 0.00000000
|
||
|
44 0.00000000 -0.03677931 0.00000000 0.00000000 -0.05915786
|
||
|
45 0.00000000 -0.22219904 0.00000000 0.00000000 -0.51668095
|
||
|
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
|
||
|
47 0.00990680 0.00000000 0.01874365 0.32712128 0.00000000
|
||
|
48 0.00000000 -0.22219897 0.00000000 0.00000000 -0.51668075
|
||
|
49 0.00056484 0.00000000 -0.32712117 0.01874366 0.00000000
|
||
|
50 0.00000000 -0.53684469 0.00000000 0.00000000 -0.21719903
|
||
|
11 12 13 14 15
|
||
|
1 -0.50196060 -0.84092140 -0.00000031 -0.00000003 -0.06604760
|
||
|
2 -3.14524188 -2.46020546 -0.00000042 -0.00000005 0.62191053
|
||
|
3 -61.64895151 83.37504966 0.00000183 0.00000020 2.15082232
|
||
|
4 -3.77017718 -0.59912962 -0.00000021 -0.00000002 -0.38413009
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
7 -0.00375723 0.04150839 0.00000001 0.00000000 0.06888924
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
10 -1.31141086 0.71358955 0.00000000 0.00000000 -0.34496226
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
13 -14.83533998 17.36802637 0.00000070 0.00000008 -1.77058637
|
||
|
14 0.01079713 -0.08159042 -0.02647523 0.00009983 -0.06577456
|
||
|
15 0.00000000 0.00000000 -0.00011528 -0.03057081 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
17 0.01079712 -0.08159044 0.02647507 -0.00009984 -0.06577456
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
19 -0.04844334 -0.02571073 -0.00000009 -0.00000001 -0.07928376
|
||
|
20 0.45083787 -2.00661308 0.46847357 -0.00176663 -0.37184581
|
||
|
21 0.00000000 -0.00000001 0.00203983 0.54094750 -0.00000001
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
23 0.45083780 -2.00661289 -0.46847503 0.00176647 -0.37184568
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
25 -0.34374167 -1.53790750 -0.00000044 -0.00000005 -1.88566990
|
||
|
26 0.50196060 0.84092140 -0.00000031 -0.00000003 -0.06604760
|
||
|
27 3.14524188 2.46020546 -0.00000042 -0.00000005 0.62191053
|
||
|
28 61.64895151 -83.37504966 0.00000183 0.00000020 2.15082232
|
||
|
29 3.77017718 0.59912962 -0.00000021 -0.00000002 -0.38413009
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
32 -0.00375723 0.04150839 -0.00000001 -0.00000000 -0.06888924
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
35 -1.31141086 0.71358955 -0.00000000 0.00000000 0.34496226
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
38 -14.83533998 17.36802637 -0.00000070 -0.00000008 1.77058637
|
||
|
39 -0.01079713 0.08159042 -0.02647523 0.00009983 -0.06577456
|
||
|
40 -0.00000000 -0.00000000 -0.00011528 -0.03057081 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
42 -0.01079712 0.08159044 0.02647507 -0.00009984 -0.06577456
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
44 0.04844334 0.02571073 -0.00000009 -0.00000001 -0.07928376
|
||
|
45 -0.45083787 2.00661308 0.46847357 -0.00176663 -0.37184581
|
||
|
46 -0.00000000 0.00000001 0.00203983 0.54094750 -0.00000001
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
48 -0.45083780 2.00661289 -0.46847503 0.00176647 -0.37184568
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
50 0.34374167 1.53790750 -0.00000044 -0.00000005 -1.88566990
|
||
|
16 17 18 19 20
|
||
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.26352748
|
||
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.87842904
|
||
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.63539708
|
||
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22483110
|
||
|
5 -0.00134385 0.02372164 -0.00360881 -0.06309797 0.00000000
|
||
|
6 0.02372163 0.00134385 0.06309797 -0.00360881 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00048670
|
||
|
8 0.03571067 -0.63036658 0.05200760 0.90932411 0.00000000
|
||
|
9 -0.63036658 -0.03571067 -0.90932405 0.05200760 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14562391
|
||
|
11 -0.02373492 0.41897007 0.16119720 2.81844384 0.00000000
|
||
|
12 0.41897008 0.02373492 -2.81844402 0.16119719 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.62533703
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12876157
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 -0.00035636 0.00629051 0.00086412 0.01510862 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12876158
|
||
|
18 0.00629051 0.00035636 -0.01510861 0.00086412 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13710774
|
||
|
20 0.00000000 0.00000000 0.00000000 0.00000000 1.36402575
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
|
22 0.00953668 -0.16834200 0.07847694 1.37212590 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.00000000 1.36402538
|
||
|
24 -0.16834201 -0.00953668 -1.37212589 0.07847694 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.19531811
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26352748
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.87842904
|
||
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.63539709
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22483110
|
||
|
30 -0.00134385 0.02372164 0.00360881 0.06309797 0.00000000
|
||
|
31 0.02372163 0.00134385 -0.06309797 0.00360881 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00048670
|
||
|
33 0.03571067 -0.63036658 -0.05200760 -0.90932411 0.00000000
|
||
|
34 -0.63036658 -0.03571067 0.90932405 -0.05200760 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14562391
|
||
|
36 -0.02373492 0.41897007 -0.16119720 -2.81844384 0.00000000
|
||
|
37 0.41897008 0.02373492 2.81844402 -0.16119719 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 0.00000000 1.62533703
|
||
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12876157
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
41 0.00035636 -0.00629051 0.00086412 0.01510862 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12876158
|
||
|
43 -0.00629051 -0.00035636 -0.01510861 0.00086412 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13710774
|
||
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.36402575
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
|
47 -0.00953668 0.16834200 0.07847694 1.37212590 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.36402538
|
||
|
49 0.16834201 0.00953668 -1.37212589 0.07847694 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.19531811
|
||
|
21 22 23 24 25
|
||
|
1 -0.24162626 0.00000001 -0.00000006 0.00000000 0.00000000
|
||
|
2 9.91027393 0.00000020 -0.00000176 0.00000000 0.00000000
|
||
|
3 34.30963553 -0.00000323 0.00002734 0.00000000 0.00000000
|
||
|
4 2.08107807 0.00000011 -0.00000092 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 -0.00238545 0.04176004
|
||
|
6 0.00000000 0.00000000 0.00000000 0.04176004 0.00238545
|
||
|
7 0.05131014 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.03426657 -0.59987626
|
||
|
9 0.00000000 0.00000000 0.00000000 -0.59987627 -0.03426657
|
||
|
10 3.84330698 -0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 -0.01026028 0.17961812
|
||
|
12 0.00000000 0.00000000 0.00000000 0.17961810 0.01026028
|
||
|
13 8.80767209 -0.00000058 0.00000493 0.00000000 0.00000000
|
||
|
14 0.00183246 0.00009751 -0.04084509 0.00000000 0.00000000
|
||
|
15 -0.00000000 0.04716374 0.00011258 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00176781 -0.03094751
|
||
|
17 0.00183248 -0.00009749 0.04084490 0.00000000 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 -0.03094751 -0.00176781
|
||
|
19 0.19375700 0.00000001 -0.00000008 0.00000000 0.00000000
|
||
|
20 -0.14198910 -0.00321124 1.34533758 0.00000000 0.00000000
|
||
|
21 0.00000007 -1.55346419 -0.00370828 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 -0.06630625 1.16076819
|
||
|
23 -0.14199016 0.00321168 -1.34534132 0.00000000 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 1.16076819 0.06630625
|
||
|
25 2.45068909 0.00000018 -0.00000155 0.00000000 0.00000000
|
||
|
26 0.24162626 -0.00000001 0.00000006 0.00000000 0.00000000
|
||
|
27 -9.91027393 -0.00000020 0.00000176 0.00000000 0.00000000
|
||
|
28 -34.30963553 0.00000323 -0.00002734 0.00000000 0.00000000
|
||
|
29 -2.08107807 -0.00000011 0.00000092 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 -0.00238545 0.04176004
|
||
|
31 0.00000000 0.00000000 0.00000000 0.04176004 0.00238545
|
||
|
32 0.05131014 -0.00000000 0.00000001 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.03426657 -0.59987626
|
||
|
34 0.00000000 0.00000000 0.00000000 -0.59987627 -0.03426657
|
||
|
35 3.84330698 -0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 -0.01026028 0.17961812
|
||
|
37 0.00000000 0.00000000 0.00000000 0.17961810 0.01026028
|
||
|
38 8.80767209 -0.00000058 0.00000493 0.00000000 0.00000000
|
||
|
39 -0.00183246 -0.00009751 0.04084509 0.00000000 0.00000000
|
||
|
40 0.00000000 -0.04716374 -0.00011258 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 -0.00176781 0.03094751
|
||
|
42 -0.00183248 0.00009749 -0.04084490 0.00000000 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.03094751 0.00176781
|
||
|
44 -0.19375700 -0.00000001 0.00000008 0.00000000 0.00000000
|
||
|
45 0.14198910 0.00321124 -1.34533758 0.00000000 0.00000000
|
||
|
46 -0.00000007 1.55346419 0.00370828 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.06630625 -1.16076819
|
||
|
48 0.14199016 -0.00321168 1.34534132 0.00000000 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 -1.16076819 -0.06630625
|
||
|
50 -2.45068909 -0.00000018 0.00000155 0.00000000 0.00000000
|
||
|
26 27 28 29 30
|
||
|
1 0.21541597 0.42236806 0.00000000 0.00000000 1.33553081
|
||
|
2 -5.85227475 -2.18053679 0.00000000 0.00000000 28.79605076
|
||
|
3 -74.59226303 -1.22790906 0.00000000 0.00000000 37.05835882
|
||
|
4 0.17867071 0.18768008 0.00000000 0.00000000 1.07183358
|
||
|
5 0.00000000 0.00000000 -0.00387343 -0.06784344 0.00000000
|
||
|
6 0.00000000 0.00000000 0.06784344 -0.00387343 0.00000000
|
||
|
7 -0.07282269 -0.07597414 0.00000000 0.00000000 0.08865061
|
||
|
8 0.00000000 0.00000000 0.21136992 3.70215966 0.00000000
|
||
|
9 0.00000000 0.00000000 -3.70215968 0.21136992 0.00000000
|
||
|
10 -3.58754304 2.19622882 0.00000000 0.00000000 13.32098097
|
||
|
11 0.00000000 0.00000000 0.11324886 1.98356211 0.00000000
|
||
|
12 0.00000000 0.00000000 -1.98356218 0.11324886 0.00000000
|
||
|
13 -15.28186659 1.49089424 0.00000000 0.00000000 8.59142949
|
||
|
14 0.19152799 0.05249078 0.00000000 0.00000000 -0.04785939
|
||
|
15 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 0.00000000 0.00000000 0.00484989 0.08494616 0.00000000
|
||
|
17 0.19152801 0.05249078 0.00000000 0.00000000 -0.04785937
|
||
|
18 0.00000000 0.00000000 -0.08494617 0.00484989 0.00000000
|
||
|
19 -0.01446942 0.12583197 0.00000000 0.00000000 0.37785917
|
||
|
20 3.91940704 0.17798569 0.00000000 0.00000000 -1.84467887
|
||
|
21 0.00000008 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.10552941 1.84835531 0.00000000
|
||
|
23 3.91940582 0.17798568 0.00000000 0.00000000 -1.84467892
|
||
|
24 0.00000000 0.00000000 -1.84835534 0.10552940 0.00000000
|
||
|
25 0.97844384 2.45556060 0.00000000 0.00000000 2.01327162
|
||
|
26 -0.21541597 0.42236806 0.00000000 0.00000000 -1.33553081
|
||
|
27 5.85227475 -2.18053679 0.00000000 0.00000000 -28.79605076
|
||
|
28 74.59226303 -1.22790906 0.00000000 0.00000000 -37.05835882
|
||
|
29 -0.17867071 0.18768008 0.00000000 0.00000000 -1.07183358
|
||
|
30 0.00000000 0.00000000 0.00387343 0.06784344 0.00000000
|
||
|
31 0.00000000 0.00000000 -0.06784344 0.00387343 0.00000000
|
||
|
32 -0.07282269 0.07597414 0.00000000 0.00000000 0.08865061
|
||
|
33 0.00000000 0.00000000 -0.21136992 -3.70215966 0.00000000
|
||
|
34 0.00000000 0.00000000 3.70215968 -0.21136992 0.00000000
|
||
|
35 -3.58754304 -2.19622882 0.00000000 0.00000000 13.32098097
|
||
|
36 0.00000000 0.00000000 -0.11324886 -1.98356211 0.00000000
|
||
|
37 0.00000000 0.00000000 1.98356218 -0.11324886 0.00000000
|
||
|
38 -15.28186659 -1.49089424 0.00000000 0.00000000 8.59142949
|
||
|
39 -0.19152799 0.05249078 0.00000000 0.00000000 0.04785939
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00484989 0.08494616 0.00000000
|
||
|
42 -0.19152801 0.05249078 0.00000000 0.00000000 0.04785937
|
||
|
43 0.00000000 0.00000000 -0.08494617 0.00484989 0.00000000
|
||
|
44 0.01446942 0.12583197 0.00000000 0.00000000 -0.37785917
|
||
|
45 -3.91940704 0.17798569 0.00000000 0.00000000 1.84467887
|
||
|
46 -0.00000008 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
47 0.00000000 0.00000000 0.10552941 1.84835531 0.00000000
|
||
|
48 -3.91940582 0.17798568 0.00000000 0.00000000 1.84467892
|
||
|
49 0.00000000 0.00000000 -1.84835534 0.10552940 0.00000000
|
||
|
50 -0.97844384 2.45556060 0.00000000 0.00000000 -2.01327162
|
||
|
31 32 33 34 35
|
||
|
1 -6.61898221 -5.50679779 0.00000000 0.00000000 -0.00000058
|
||
|
2 2.17091538 20.91994168 0.00000000 0.00000000 0.00000023
|
||
|
3 2.50122140 47.65753925 0.00000000 0.00000000 0.00000022
|
||
|
4 -0.20617288 -0.43766906 0.00000000 0.00000000 -0.00000002
|
||
|
5 0.00000000 0.00000000 -0.03593085 -0.63179477 0.00000000
|
||
|
6 0.00000000 0.00000000 0.63179478 -0.03593085 0.00000000
|
||
|
7 0.01176749 0.56057284 0.00000000 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.02663660 0.46836819 0.00000000
|
||
|
9 0.00000000 0.00000000 -0.46836820 0.02663660 0.00000000
|
||
|
10 0.42222928 9.10238457 0.00000000 0.00000000 0.00000004
|
||
|
11 0.00000000 0.00000000 -0.00935308 -0.16446116 0.00000000
|
||
|
12 0.00000000 0.00000000 0.16446116 -0.00935308 0.00000000
|
||
|
13 0.74662040 9.33373259 0.00000000 0.00000000 0.00000005
|
||
|
14 -0.54436410 -0.67039093 0.00000000 0.00000000 0.59156269
|
||
|
15 -0.00000001 -0.00000000 0.00000000 0.00000000 0.00204035
|
||
|
16 0.00000000 0.00000000 -0.01885129 -0.33147416 0.00000000
|
||
|
17 -0.54436401 -0.67039090 0.00000000 0.00000000 -0.59156282
|
||
|
18 0.00000000 0.00000000 0.33147415 -0.01885129 0.00000000
|
||
|
19 -0.89088235 0.25441279 0.00000000 0.00000000 -0.00000008
|
||
|
20 -1.57389322 -4.17245274 0.00000000 0.00000000 -0.21608238
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00074529
|
||
|
22 0.00000000 0.00000000 0.00923076 0.16231023 0.00000000
|
||
|
23 -1.57389324 -4.17245276 0.00000000 0.00000000 0.21608209
|
||
|
24 0.00000000 0.00000000 -0.16231021 0.00923076 0.00000000
|
||
|
25 -0.80062432 -1.37464755 0.00000000 0.00000000 -0.00000008
|
||
|
26 -6.61898221 5.50679779 0.00000000 0.00000000 -0.00000058
|
||
|
27 2.17091538 -20.91994168 0.00000000 0.00000000 0.00000023
|
||
|
28 2.50122140 -47.65753925 0.00000000 0.00000000 0.00000022
|
||
|
29 -0.20617288 0.43766906 0.00000000 0.00000000 -0.00000002
|
||
|
30 0.00000000 0.00000000 -0.03593085 -0.63179477 0.00000000
|
||
|
31 0.00000000 0.00000000 0.63179478 -0.03593085 0.00000000
|
||
|
32 -0.01176749 0.56057284 0.00000000 0.00000000 -0.00000000
|
||
|
33 0.00000000 0.00000000 0.02663660 0.46836819 0.00000000
|
||
|
34 0.00000000 0.00000000 -0.46836820 0.02663660 0.00000000
|
||
|
35 -0.42222928 9.10238457 0.00000000 0.00000000 -0.00000004
|
||
|
36 0.00000000 0.00000000 -0.00935308 -0.16446116 0.00000000
|
||
|
37 0.00000000 0.00000000 0.16446116 -0.00935308 0.00000000
|
||
|
38 -0.74662040 9.33373259 0.00000000 0.00000000 -0.00000005
|
||
|
39 -0.54436410 0.67039093 0.00000000 0.00000000 0.59156269
|
||
|
40 -0.00000001 0.00000000 0.00000000 0.00000000 0.00204035
|
||
|
41 0.00000000 0.00000000 0.01885129 0.33147416 0.00000000
|
||
|
42 -0.54436401 0.67039090 0.00000000 0.00000000 -0.59156282
|
||
|
43 0.00000000 0.00000000 -0.33147415 0.01885129 0.00000000
|
||
|
44 -0.89088235 -0.25441279 0.00000000 0.00000000 -0.00000008
|
||
|
45 -1.57389322 4.17245274 0.00000000 0.00000000 -0.21608238
|
||
|
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00074529
|
||
|
47 0.00000000 0.00000000 -0.00923076 -0.16231023 0.00000000
|
||
|
48 -1.57389324 4.17245276 0.00000000 0.00000000 0.21608209
|
||
|
49 0.00000000 0.00000000 0.16231021 -0.00923076 0.00000000
|
||
|
50 -0.80062432 1.37464755 0.00000000 0.00000000 -0.00000008
|
||
|
36 37 38 39 40
|
||
|
1 0.00000006 -0.02737133 0.00000002 0.00000000 0.00000000
|
||
|
2 -0.00000003 1.86167163 0.00000232 0.00000026 0.00000000
|
||
|
3 -0.00000002 0.62253117 0.00000301 0.00000034 0.00000000
|
||
|
4 0.00000000 -0.08504418 0.00000003 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03820399
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69159854
|
||
|
7 0.00000000 1.00223549 -0.00000000 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02621637
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47458922
|
||
|
10 -0.00000000 -2.16252291 0.00000105 0.00000012 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00626848
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11347702
|
||
|
13 -0.00000001 -0.72811069 0.00000064 0.00000007 0.00000000
|
||
|
14 0.00176700 -0.05810389 0.82014857 -0.00165656 0.00000000
|
||
|
15 -0.68307783 0.00000000 0.00191282 0.94702607 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03386159
|
||
|
17 -0.00176699 -0.05810389 -0.82014870 0.00165654 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61298895
|
||
|
19 0.00000001 -0.52370491 0.00000006 0.00000001 0.00000000
|
||
|
20 -0.00064542 -0.12942849 -0.46187485 0.00093287 0.00000000
|
||
|
21 0.24951032 0.00000000 -0.00107722 -0.53332686 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02050027
|
||
|
23 0.00064545 -0.12942849 0.46187438 -0.00093293 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37111192
|
||
|
25 0.00000001 -1.56763164 0.00000003 0.00000000 0.00000000
|
||
|
26 0.00000006 -0.02737133 -0.00000002 -0.00000000 0.00000000
|
||
|
27 -0.00000003 1.86167163 -0.00000232 -0.00000026 0.00000000
|
||
|
28 -0.00000002 0.62253117 -0.00000301 -0.00000034 0.00000000
|
||
|
29 0.00000000 -0.08504418 -0.00000003 -0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03820399
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69159854
|
||
|
32 0.00000000 -1.00223549 -0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02621637
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47458922
|
||
|
35 0.00000000 2.16252291 0.00000105 0.00000012 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00626848
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11347702
|
||
|
38 0.00000001 0.72811069 0.00000064 0.00000007 0.00000000
|
||
|
39 0.00176700 -0.05810389 -0.82014857 0.00165656 0.00000000
|
||
|
40 -0.68307783 0.00000000 -0.00191282 -0.94702607 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03386159
|
||
|
42 -0.00176699 -0.05810389 0.82014870 -0.00165654 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61298895
|
||
|
44 0.00000001 -0.52370491 -0.00000006 -0.00000001 0.00000000
|
||
|
45 -0.00064542 -0.12942849 0.46187485 -0.00093287 0.00000000
|
||
|
46 0.24951032 0.00000000 0.00107722 0.53332686 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02050027
|
||
|
48 0.00064545 -0.12942849 -0.46187438 0.00093293 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37111192
|
||
|
50 0.00000001 -1.56763164 -0.00000003 -0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.98001093 -4.79726183
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.03234522 3.96726026
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.57796487 1.99554951
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74402668 -0.16292611
|
||
|
5 0.69159855 0.03361885 0.60150420 0.00000000 0.00000000
|
||
|
6 0.03820399 -0.60150420 0.03361885 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.27013621 -0.09875363
|
||
|
8 -0.47458923 -0.18257086 -3.26653509 0.00000000 0.00000000
|
||
|
9 -0.02621637 3.26653509 -0.18257086 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.98024174 0.67285349
|
||
|
11 0.11347702 -0.04176330 -0.74722370 0.00000000 0.00000000
|
||
|
12 0.00626849 0.74722370 -0.04176330 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.86877403 0.38231656
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00836075 -1.77355068
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
||
|
16 -0.61298895 -0.05648705 -1.01065920 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00836067 -1.77355066
|
||
|
18 -0.03386159 1.01065921 -0.05648705 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.64351784 -1.25381655
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26135544 -1.39523358
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
22 0.37111191 -0.05698169 -1.01950937 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26135549 -1.39523359
|
||
|
24 0.02050027 1.01950937 -0.05698169 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.76617350 -0.89287147
|
||
|
26 0.00000000 0.00000000 0.00000000 3.98001093 -4.79726183
|
||
|
27 0.00000000 0.00000000 0.00000000 20.03234522 3.96726026
|
||
|
28 0.00000000 0.00000000 0.00000000 10.57796487 1.99554951
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74402668 -0.16292611
|
||
|
30 0.69159855 -0.03361885 -0.60150420 0.00000000 0.00000000
|
||
|
31 0.03820399 0.60150420 -0.03361885 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.27013621 0.09875363
|
||
|
33 -0.47458923 0.18257086 3.26653509 0.00000000 0.00000000
|
||
|
34 -0.02621637 -3.26653509 0.18257086 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.98024174 -0.67285349
|
||
|
36 0.11347702 0.04176330 0.74722370 0.00000000 0.00000000
|
||
|
37 0.00626849 -0.74722370 0.04176330 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.86877403 -0.38231656
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00836075 -1.77355068
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
||
|
41 0.61298895 -0.05648705 -1.01065920 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00836067 -1.77355066
|
||
|
43 0.03386159 1.01065921 -0.05648705 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.64351784 -1.25381655
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26135544 -1.39523358
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.37111191 -0.05698169 -1.01950937 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26135549 -1.39523359
|
||
|
49 -0.02050027 1.01950937 -0.05698169 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.76617350 -0.89287147
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.60906358 -5.90813906 14.49348331
|
||
|
2 0.00000000 0.00000000 -18.98581507 0.22336117 9.68140440
|
||
|
3 0.00000000 0.00000000 -31.25078226 0.31418828 -4.35995942
|
||
|
4 0.00000000 0.00000000 0.35955711 -0.03729787 0.65166163
|
||
|
5 0.06315818 -1.12008017 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12008017 -0.06315818 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.40489660 -0.18744488 3.00595886
|
||
|
8 -0.00619794 0.10991751 0.00000000 0.00000000 0.00000000
|
||
|
9 0.10991754 0.00619794 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.25757549 1.10569706 6.06565668
|
||
|
11 -0.02698485 0.47856341 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47856342 0.02698485 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.99569740 0.02428143 -0.24923507
|
||
|
14 0.00000000 0.00000000 1.77645855 -0.48635001 0.84400658
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 0.07311177 -1.29660230 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77645850 -0.48635001 0.84400657
|
||
|
18 -1.29660230 -0.07311177 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.62310342 1.23040063 3.61063406
|
||
|
20 0.00000000 0.00000000 3.27579724 -0.20004467 1.01601736
|
||
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
22 -0.01768597 0.31365217 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.27579727 -0.20004468 1.01601736
|
||
|
24 0.31365218 0.01768597 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35319120 0.11009754 1.85834945
|
||
|
26 0.00000000 0.00000000 -2.60906358 -5.90813906 -14.49348331
|
||
|
27 0.00000000 0.00000000 18.98581507 0.22336117 -9.68140440
|
||
|
28 0.00000000 0.00000000 31.25078226 0.31418828 4.35995942
|
||
|
29 0.00000000 0.00000000 -0.35955711 -0.03729787 -0.65166163
|
||
|
30 -0.06315818 1.12008017 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12008017 0.06315818 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.40489660 0.18744488 3.00595886
|
||
|
33 0.00619794 -0.10991751 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.10991754 -0.00619794 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.25757549 -1.10569706 6.06565668
|
||
|
36 0.02698485 -0.47856341 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47856342 -0.02698485 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.99569740 -0.02428143 -0.24923507
|
||
|
39 0.00000000 0.00000000 -1.77645855 -0.48635001 -0.84400658
|
||
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
|
41 0.07311177 -1.29660230 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77645850 -0.48635001 -0.84400657
|
||
|
43 -1.29660230 -0.07311177 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.62310342 1.23040063 -3.61063406
|
||
|
45 0.00000000 0.00000000 -3.27579724 -0.20004467 -1.01601736
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.01768597 0.31365217 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.27579727 -0.20004468 -1.01601736
|
||
|
49 0.31365218 0.01768597 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35319120 0.11009754 -1.85834945
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.54074960
|
||
|
2 -0.06245586
|
||
|
3 -0.02550737
|
||
|
4 0.03552549
|
||
|
5 0.04368325
|
||
|
6 0.04368339
|
||
|
7 0.13897445
|
||
|
8 0.17531051
|
||
|
9 0.17531056
|
||
|
10 0.20116359
|
||
|
11 0.24707909
|
||
|
12 0.36082081
|
||
|
13 0.55867422
|
||
|
14 0.55867454
|
||
|
15 0.59980910
|
||
|
16 0.60918721
|
||
|
17 0.60918732
|
||
|
18 0.67139232
|
||
|
19 0.67139239
|
||
|
20 0.74829910
|
||
|
21 0.80848755
|
||
|
22 0.83970312
|
||
|
23 0.83970359
|
||
|
24 0.84950924
|
||
|
25 0.84950934
|
||
|
26 1.00686762
|
||
|
27 1.47575747
|
||
|
28 1.60551481
|
||
|
29 1.60551492
|
||
|
30 2.00120360
|
||
|
31 2.47808232
|
||
|
32 2.63983528
|
||
|
33 3.05925136
|
||
|
34 3.05925148
|
||
|
35 3.10899322
|
||
|
36 3.10899458
|
||
|
37 3.73736689
|
||
|
38 3.91232119
|
||
|
39 3.91232341
|
||
|
40 3.91907171
|
||
|
41 3.91907178
|
||
|
42 4.01378743
|
||
|
43 4.01378754
|
||
|
44 4.64910211
|
||
|
45 5.03488042
|
||
|
46 5.21129140
|
||
|
47 5.21129158
|
||
|
48 5.23367216
|
||
|
49 5.45239253
|
||
|
50 9.35928840
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.9262832722 au
|
||
|
GIC Ensemble energy: -0.8117995246 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.2769856745 au
|
||
|
Kinetic energy state 2: 0.5840646584 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.8178426932 au
|
||
|
Potential energy state 2: -1.5878859288 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.4026970707 au
|
||
|
Hartree energy state 2: 0.5312023934 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6445067630 au
|
||
|
Exchange energy state 2: -0.1752132606 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0958128097 au
|
||
|
Correlation energy state 2: -0.0559997773 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0437392392 au
|
||
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
xc ensemble derivative state 1: 0.0437392392 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1020582249 au
|
||
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
xc ensemble derivative state 2: -0.1020582249 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1204545671 au
|
||
|
Individual energy state 2: -0.0916044254 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.0288501417 au
|
||
|
|
||
|
x energy contribution : 0.4692935025 au
|
||
|
c energy contribution : 0.0398130324 au
|
||
|
xc energy contribution : 0.5091065349 au
|
||
|
|
||
|
x ensemble derivative : -0.1457974641 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : -0.1457974641 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 27.9964383630 eV
|
||
|
|
||
|
x energy contribution : 12.7701266521 eV
|
||
|
c energy contribution : 1.0833677931 eV
|
||
|
xc energy contribution : 13.8534944452 eV
|
||
|
|
||
|
x ensemble derivative : -3.9673510759 eV
|
||
|
c ensemble derivative : 0.0000000000 eV
|
||
|
xc ensemble derivative : -3.9673510759 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 37.773 seconds
|
||
|
|