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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.15.out

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data
2020-03-30 09:38:23 +02:00
******************************************
* 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 0.85000000
2 0.15000000
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 0.015091 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.817888 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.407 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 | 16.0642173824 | -0.7788359461 | -0.1030701274 | 0.053354 | 2.000016 |
| 2 | -1.0369597954 | -0.5034596931 | -0.0852846219 | 0.033968 | 2.000000 |
| 3 | -1.0396854600 | -0.5180666703 | -0.0867422881 | 0.013276 | 2.000000 |
| 4 | -1.0402438533 | -0.5248743617 | -0.0875181486 | 0.001638 | 2.000000 |
| 5 | -1.0402531349 | -0.5260714343 | -0.0876482618 | 0.000032 | 2.000000 |
| 6 | -1.0402531459 | -0.5260677247 | -0.0876493256 | 0.000004 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2774556723 au
Kinetic energy: 1.0789120539 au
Potential energy: -3.3563677262 au
-------------------------------------------------
Two-electron energy: 0.5229168122 au
Coulomb energy: 1.1366338625 au
Exchange energy: -0.5260677247 au
Correlation energy: -0.0876493256 au
-------------------------------------------------
Electronic energy: -1.7545388602 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.0402531459 au
-------------------------------------------------
KS HOMO energy: -12.734651 eV
KS LUMO energy: -0.981482 eV
KS HOMO-LUMO gap: 11.753169 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.85285034 0.29341836 -0.15493427 -0.26043547 0.00000000
2 -0.28594192 0.17544673 -0.02654380 0.58384858 0.00000000
3 -0.10748751 -1.61777727 -0.40575726 4.31826942 0.00000000
4 -0.00170560 2.75920287 0.65160533 5.19348788 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111329
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934315
7 -0.01251990 -0.00918007 -0.00553097 0.01099062 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00106434
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.01849268
10 -0.01675501 -0.05568013 -0.01167659 0.27784650 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02863466
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752134
13 -0.00117768 -0.55384239 -0.12477433 1.66612469 0.00000000
14 -0.00018673 0.00082323 0.00931512 0.00836151 0.00000000
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00014277
17 -0.00018681 0.00082326 0.00931510 0.00836147 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00248054
19 -0.00179509 -0.00179797 0.00954257 0.02088237 0.00000000
20 -0.00394274 0.02902017 0.07703434 0.10281573 0.00000000
21 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00030617
23 -0.00394278 0.02902026 0.07703436 0.10281566 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00531959
25 -0.00560012 0.01326445 0.06256628 0.23529523 0.00000000
26 -0.85285034 -0.29341836 -0.15493427 0.26043547 0.00000000
27 -0.28594192 -0.17544673 -0.02654380 -0.58384858 0.00000000
28 -0.10748751 1.61777727 -0.40575726 -4.31826942 0.00000000
29 -0.00170560 -2.75920287 0.65160533 -5.19348788 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111329
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01934315
32 0.01251990 -0.00918007 0.00553097 0.01099062 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00106434
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01849268
35 0.01675501 -0.05568013 0.01167659 0.27784650 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02863466
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49752134
38 0.00117768 -0.55384239 0.12477433 1.66612469 0.00000000
39 -0.00018673 -0.00082323 0.00931512 -0.00836151 0.00000000
40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014277
42 -0.00018681 -0.00082326 0.00931510 -0.00836147 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00248054
44 -0.00179509 0.00179797 0.00954257 -0.02088237 0.00000000
45 -0.00394274 -0.02902017 0.07703434 -0.10281573 0.00000000
46 0.00000000 0.00000001 -0.00000000 -0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00030617
48 -0.00394278 -0.02902026 0.07703436 -0.10281566 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00531959
50 -0.00560012 -0.01326445 0.06256628 -0.23529523 0.00000000
6 7 8 9 10
1 0.00000000 -0.51271670 0.00000000 0.00000000 0.61078650
2 0.00000000 -0.21669247 0.00000000 0.00000000 0.98960263
3 0.00000000 1.99728735 0.00000000 0.00000000 -1.67692176
4 0.00000000 -0.68643457 0.00000000 0.00000000 0.23116823
5 -0.01934313 0.00000000 0.00075785 0.01295621 0.00000000
6 -0.00111329 0.00000000 -0.01295620 0.00075785 0.00000000
7 0.00000000 0.00401834 0.00000000 0.00000000 0.00599865
8 -0.01849261 0.00000000 -0.01970281 -0.33683991 0.00000000
9 -0.00106434 0.00000000 0.33683995 -0.01970281 0.00000000
10 0.00000000 -0.17339331 0.00000000 0.00000000 -0.06992966
11 -0.49752139 0.00000000 -0.17306290 -2.95868982 0.00000000
12 -0.02863466 0.00000000 2.95868978 -0.17306290 0.00000000
13 0.00000000 -1.43986429 0.00000000 0.00000000 -1.98338796
14 0.00000000 -0.03115564 0.00000000 0.00000000 0.04623651
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 -0.00248054 0.00000000 0.00001664 0.00028445 0.00000000
17 0.00000000 -0.03115567 0.00000000 0.00000000 0.04623654
18 -0.00014277 0.00000000 -0.00028444 0.00001664 0.00000000
19 0.00000000 -0.03749979 0.00000000 0.00000000 0.06088515
20 0.00000000 -0.22753307 0.00000000 0.00000000 0.54195201
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
22 0.00531964 0.00000000 -0.02032319 -0.34744608 0.00000000
23 0.00000000 -0.22753305 0.00000000 0.00000000 0.54195192
24 0.00030617 0.00000000 0.34744608 -0.02032319 0.00000000
25 0.00000000 -0.57581749 0.00000000 0.00000000 0.23041965
26 0.00000000 -0.51271670 0.00000000 0.00000000 0.61078650
27 0.00000000 -0.21669247 0.00000000 0.00000000 0.98960263
28 0.00000000 1.99728735 0.00000000 0.00000000 -1.67692176
29 0.00000000 -0.68643457 0.00000000 0.00000000 0.23116823
30 -0.01934313 0.00000000 -0.00075785 -0.01295621 0.00000000
31 -0.00111329 0.00000000 0.01295620 -0.00075785 0.00000000
32 0.00000000 -0.00401834 0.00000000 0.00000000 -0.00599865
33 -0.01849261 0.00000000 0.01970281 0.33683991 0.00000000
34 -0.00106434 0.00000000 -0.33683995 0.01970281 0.00000000
35 0.00000000 0.17339331 0.00000000 0.00000000 0.06992966
36 -0.49752139 0.00000000 0.17306290 2.95868982 0.00000000
37 -0.02863466 0.00000000 -2.95868978 0.17306290 0.00000000
38 0.00000000 1.43986429 0.00000000 0.00000000 1.98338796
39 0.00000000 -0.03115564 0.00000000 0.00000000 0.04623651
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00248054 0.00000000 0.00001664 0.00028445 0.00000000
42 0.00000000 -0.03115567 0.00000000 0.00000000 0.04623654
43 0.00014277 0.00000000 -0.00028444 0.00001664 0.00000000
44 0.00000000 -0.03749979 0.00000000 0.00000000 0.06088515
45 0.00000000 -0.22753307 0.00000000 0.00000000 0.54195201
46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
47 -0.00531964 0.00000000 -0.02032319 -0.34744608 0.00000000
48 0.00000000 -0.22753305 0.00000000 0.00000000 0.54195192
49 -0.00030617 0.00000000 0.34744608 -0.02032319 0.00000000
50 0.00000000 -0.57581749 0.00000000 0.00000000 0.23041965
11 12 13 14 15
1 0.44243234 -0.87680156 0.00000001 -0.00000000 -0.06414570
2 3.13915867 -2.73284344 -0.00000040 -0.00000000 0.68421395
3 67.96669874 79.20494935 0.00000014 0.00000001 2.08052893
4 3.52557337 -0.78876015 0.00000004 -0.00000000 -0.36907062
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00755344 0.04140605 -0.00000001 0.00000000 0.06800780
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.42268386 0.62238830 0.00000010 0.00000000 -0.37016609
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 16.13952319 16.34415929 0.00000096 0.00000000 -1.78423663
14 -0.01688846 -0.08319219 -0.02875160 0.00306598 -0.06508196
15 -0.00000000 0.00000000 -0.00354028 -0.03319945 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.01688841 -0.08319225 0.02875156 -0.00306598 -0.06508192
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05086206 -0.03209871 -0.00000001 -0.00000000 -0.07972836
20 -0.59165806 -2.02191793 0.46671838 -0.04976936 -0.35086073
21 -0.00000001 -0.00000001 0.05746870 0.53892022 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.59165798 -2.02191780 -0.46671883 0.04976935 -0.35086100
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.27313170 -1.60387421 0.00000042 0.00000000 -1.90375825
26 -0.44243234 0.87680156 0.00000001 -0.00000000 -0.06414570
27 -3.13915867 2.73284344 -0.00000040 -0.00000000 0.68421395
28 -67.96669874 -79.20494935 0.00000014 0.00000001 2.08052893
29 -3.52557337 0.78876015 0.00000004 -0.00000000 -0.36907062
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00755344 0.04140605 0.00000001 0.00000000 -0.06800780
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.42268386 0.62238830 -0.00000010 -0.00000000 0.37016609
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 16.13952319 16.34415929 -0.00000096 -0.00000000 1.78423663
39 0.01688846 0.08319219 -0.02875160 0.00306598 -0.06508196
40 0.00000000 -0.00000000 -0.00354028 -0.03319945 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.01688841 0.08319225 0.02875156 -0.00306598 -0.06508192
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05086206 0.03209871 -0.00000001 -0.00000000 -0.07972836
45 0.59165806 2.02191793 0.46671838 -0.04976936 -0.35086073
46 0.00000001 0.00000001 0.05746870 0.53892022 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.59165798 2.02191780 -0.46671883 0.04976935 -0.35086100
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.27313170 1.60387421 0.00000042 0.00000000 -1.90375825
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.30539558
2 0.00000000 0.00000000 0.00000000 0.00000000 0.82526452
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.65080066
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22606085
5 0.00163795 0.02895846 -0.00369414 0.06257051 0.00000000
6 -0.02895842 0.00163796 0.06257052 0.00369414 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096289
8 -0.03592913 -0.63521360 0.05535488 -0.93758892 0.00000000
9 0.63521361 -0.03592913 -0.93758868 -0.05535489 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14252895
11 0.02312349 0.40881456 0.16493029 -2.79355289 0.00000000
12 -0.40881464 0.02312348 -2.79355281 -0.16493029 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.57880074
14 0.00000000 0.00000000 0.00000000 0.00000000 0.13267596
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00047863 0.00846206 0.00088206 -0.01494011 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.13267596
18 -0.00846204 0.00047863 -0.01494011 -0.00088206 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.14440502
20 0.00000000 0.00000000 0.00000000 0.00000000 1.37357095
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
22 -0.00956785 -0.16915609 0.08172711 -1.38427581 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.37357077
24 0.16915599 -0.00956785 -1.38427568 -0.08172711 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.22649888
26 0.00000000 0.00000000 0.00000000 0.00000000 0.30539558
27 0.00000000 0.00000000 0.00000000 0.00000000 0.82526452
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.65080066
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22606085
30 0.00163795 0.02895846 0.00369414 -0.06257051 0.00000000
31 -0.02895842 0.00163796 -0.06257052 -0.00369414 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00096289
33 -0.03592913 -0.63521360 -0.05535488 0.93758892 0.00000000
34 0.63521361 -0.03592913 0.93758868 0.05535489 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14252895
36 0.02312349 0.40881456 -0.16493029 2.79355289 0.00000000
37 -0.40881464 0.02312348 2.79355281 0.16493029 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.57880074
39 0.00000000 0.00000000 0.00000000 0.00000000 0.13267596
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00047863 -0.00846206 0.00088206 -0.01494011 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.13267596
43 0.00846204 -0.00047863 -0.01494011 -0.00088206 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.14440502
45 0.00000000 0.00000000 0.00000000 0.00000000 1.37357095
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
47 0.00956785 0.16915609 0.08172711 -1.38427581 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.37357077
49 -0.16915599 0.00956785 -1.38427568 -0.08172711 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.22649888
21 22 23 24 25
1 0.23196101 -0.00000010 -0.00000001 0.00000000 0.00000000
2 -10.20104919 0.00001122 0.00000080 0.00000000 0.00000000
3 -37.38412399 0.00002345 0.00000154 0.00000000 0.00000000
4 -2.00902266 0.00000244 0.00000018 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00261080 -0.04291533
6 0.00000000 0.00000000 0.00000000 -0.04291531 -0.00261080
7 -0.05416520 0.00000005 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.03655084 0.60080945
9 0.00000000 0.00000000 0.00000000 0.60080939 0.03655085
10 -4.05082468 0.00000417 0.00000029 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.01072456 -0.17628637
12 0.00000000 0.00000000 0.00000000 -0.17628632 -0.01072456
13 -9.40403189 0.00000688 0.00000047 0.00000000 0.00000000
14 0.00506922 0.04230396 -0.00168419 0.00000000 0.00000000
15 0.00000000 0.00194474 0.04884828 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00195429 0.03212398
17 0.00506919 -0.04230383 0.00168420 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03212397 0.00195429
19 -0.19466952 0.00000026 0.00000002 0.00000000 0.00000000
20 0.32765666 -1.34511533 0.05355162 0.00000000 0.00000000
21 -0.00000021 -0.06183602 -1.55320605 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.07064746 -1.16127714
23 0.32765983 1.34511652 -0.05355152 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16127715 -0.07064746
25 -2.40096444 0.00000323 0.00000024 0.00000000 0.00000000
26 -0.23196101 0.00000010 0.00000001 0.00000000 0.00000000
27 10.20104919 -0.00001122 -0.00000080 0.00000000 0.00000000
28 37.38412399 -0.00002345 -0.00000154 0.00000000 0.00000000
29 2.00902266 -0.00000244 -0.00000018 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00261080 -0.04291533
31 0.00000000 0.00000000 0.00000000 -0.04291531 -0.00261080
32 -0.05416520 0.00000005 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.03655084 0.60080945
34 0.00000000 0.00000000 0.00000000 0.60080939 0.03655085
35 -4.05082468 0.00000417 0.00000029 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.01072456 -0.17628637
37 0.00000000 0.00000000 0.00000000 -0.17628632 -0.01072456
38 -9.40403189 0.00000688 0.00000047 0.00000000 0.00000000
39 -0.00506922 -0.04230396 0.00168419 0.00000000 0.00000000
40 -0.00000000 -0.00194474 -0.04884828 0.00000000 0.00000000
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42 -0.00506919 0.04230383 -0.00168420 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03212397 -0.00195429
44 0.19466952 -0.00000026 -0.00000002 0.00000000 0.00000000
45 -0.32765666 1.34511533 -0.05355162 0.00000000 0.00000000
46 0.00000021 0.06183602 1.55320605 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.07064746 1.16127714
48 -0.32765983 -1.34511652 0.05355152 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16127715 0.07064746
50 2.40096444 -0.00000323 -0.00000024 0.00000000 0.00000000
26 27 28 29 30
1 -0.24121155 -0.43459973 0.00000000 0.00000000 -1.27698438
2 5.56732005 2.18064679 0.00000000 0.00000000 -29.08536091
3 72.44150478 1.20150543 0.00000000 0.00000000 -37.51050970
4 -0.25111066 -0.18335623 0.00000000 0.00000000 -1.05036561
5 0.00000000 0.00000000 0.00419137 0.07340704 0.00000000
6 0.00000000 0.00000000 -0.07340697 0.00419137 0.00000000
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8 0.00000000 0.00000000 -0.21172380 -3.70809892 0.00000000
9 0.00000000 0.00000000 3.70809886 -0.21172380 0.00000000
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11 0.00000000 0.00000000 -0.11195645 -1.96078825 0.00000000
12 0.00000000 0.00000000 1.96078839 -0.11195644 0.00000000
13 14.76552685 -1.47279205 0.00000000 0.00000000 -8.66550324
14 -0.19457425 -0.05212792 0.00000000 0.00000000 0.05681358
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
16 0.00000000 0.00000000 -0.00487725 -0.08541933 0.00000000
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18 0.00000000 0.00000000 0.08541934 -0.00487724 0.00000000
19 0.00736784 -0.12522039 0.00000000 0.00000000 -0.38576407
20 -3.91051435 -0.17149645 0.00000000 0.00000000 1.90611030
21 -0.00000004 -0.00000000 0.00000000 0.00000000 -0.00000001
22 0.00000000 0.00000000 -0.10506369 -1.84006957 0.00000000
23 -3.91051380 -0.17149644 0.00000000 0.00000000 1.90611040
24 0.00000000 0.00000000 1.84006963 -0.10506368 0.00000000
25 -1.07573458 -2.43910231 0.00000000 0.00000000 -1.98001386
26 0.24121155 -0.43459973 0.00000000 0.00000000 1.27698438
27 -5.56732005 2.18064679 0.00000000 0.00000000 29.08536091
28 -72.44150478 1.20150543 0.00000000 0.00000000 37.51050970
29 0.25111066 -0.18335623 0.00000000 0.00000000 1.05036561
30 0.00000000 0.00000000 -0.00419137 -0.07340704 0.00000000
31 0.00000000 0.00000000 0.07340697 -0.00419137 0.00000000
32 0.07297466 -0.08213599 0.00000000 0.00000000 -0.09290044
33 0.00000000 0.00000000 0.21172380 3.70809892 0.00000000
34 0.00000000 0.00000000 -3.70809886 0.21172380 0.00000000
35 3.45016984 2.20607898 0.00000000 0.00000000 -13.45534937
36 0.00000000 0.00000000 0.11195645 1.96078825 0.00000000
37 0.00000000 0.00000000 -1.96078839 0.11195644 0.00000000
38 14.76552685 1.47279205 0.00000000 0.00000000 -8.66550324
39 0.19457425 -0.05212792 0.00000000 0.00000000 -0.05681358
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
41 0.00000000 0.00000000 -0.00487725 -0.08541933 0.00000000
42 0.19457422 -0.05212794 0.00000000 0.00000000 -0.05681346
43 0.00000000 0.00000000 0.08541934 -0.00487724 0.00000000
44 -0.00736784 -0.12522039 0.00000000 0.00000000 0.38576407
45 3.91051435 -0.17149645 0.00000000 0.00000000 -1.90611030
46 0.00000004 -0.00000000 0.00000000 0.00000000 0.00000001
47 0.00000000 0.00000000 -0.10506369 -1.84006957 0.00000000
48 3.91051380 -0.17149644 0.00000000 0.00000000 -1.90611040
49 0.00000000 0.00000000 1.84006963 -0.10506368 0.00000000
50 1.07573458 -2.43910231 0.00000000 0.00000000 1.98001386
31 32 33 34 35
1 6.65722431 5.54649644 0.00000000 0.00000000 -0.00000181
2 -2.22086241 -20.64064100 0.00000000 0.00000000 0.00000087
3 -2.49412632 -46.93223558 0.00000000 0.00000000 0.00000068
4 0.20530524 0.44491839 0.00000000 0.00000000 -0.00000006
5 0.00000000 0.00000000 -0.03579627 -0.63215218 0.00000000
6 0.00000000 0.00000000 0.63215220 -0.03579626 0.00000000
7 -0.01742710 -0.56492867 0.00000000 0.00000000 0.00000003
8 0.00000000 0.00000000 0.02624767 0.46352663 0.00000000
9 0.00000000 0.00000000 -0.46352668 0.02624767 0.00000000
10 -0.41092350 -8.95287099 0.00000000 0.00000000 0.00000011
11 0.00000000 0.00000000 -0.00917303 -0.16199325 0.00000000
12 0.00000000 0.00000000 0.16199327 -0.00917303 0.00000000
13 -0.73553356 -9.17561713 0.00000000 0.00000000 0.00000015
14 0.55799523 0.68166635 0.00000000 0.00000000 0.59143639
15 0.00000002 0.00000000 0.00000000 0.00000000 0.00478624
16 0.00000000 0.00000000 -0.01874049 -0.33095191 0.00000000
17 0.55799499 0.68166632 0.00000000 0.00000000 -0.59143693
18 0.00000000 0.00000000 0.33095190 -0.01874049 0.00000000
19 0.90455016 -0.24460904 0.00000000 0.00000000 -0.00000027
20 1.57250381 4.13952616 0.00000000 0.00000000 -0.21414465
21 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00173298
22 0.00000000 0.00000000 0.00909709 0.16065206 0.00000000
23 1.57250392 4.13952616 0.00000000 0.00000000 0.21414377
24 0.00000000 0.00000000 -0.16065205 0.00909709 0.00000000
25 0.81267449 1.39396448 0.00000000 0.00000000 -0.00000029
26 6.65722431 -5.54649644 0.00000000 0.00000000 -0.00000181
27 -2.22086241 20.64064100 0.00000000 0.00000000 0.00000087
28 -2.49412632 46.93223558 0.00000000 0.00000000 0.00000068
29 0.20530524 -0.44491839 0.00000000 0.00000000 -0.00000006
30 0.00000000 0.00000000 -0.03579627 -0.63215218 0.00000000
31 0.00000000 0.00000000 0.63215220 -0.03579626 0.00000000
32 0.01742710 -0.56492867 0.00000000 0.00000000 -0.00000003
33 0.00000000 0.00000000 0.02624767 0.46352663 0.00000000
34 0.00000000 0.00000000 -0.46352668 0.02624767 0.00000000
35 0.41092350 -8.95287099 0.00000000 0.00000000 -0.00000011
36 0.00000000 0.00000000 -0.00917303 -0.16199325 0.00000000
37 0.00000000 0.00000000 0.16199327 -0.00917303 0.00000000
38 0.73553356 -9.17561713 0.00000000 0.00000000 -0.00000015
39 0.55799523 -0.68166635 0.00000000 0.00000000 0.59143639
40 0.00000002 -0.00000000 0.00000000 0.00000000 0.00478624
41 0.00000000 0.00000000 0.01874049 0.33095191 0.00000000
42 0.55799499 -0.68166632 0.00000000 0.00000000 -0.59143693
43 0.00000000 0.00000000 -0.33095190 0.01874049 0.00000000
44 0.90455016 0.24460904 0.00000000 0.00000000 -0.00000027
45 1.57250381 -4.13952616 0.00000000 0.00000000 -0.21414465
46 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00173298
47 0.00000000 0.00000000 -0.00909709 -0.16065206 0.00000000
48 1.57250392 -4.13952616 0.00000000 0.00000000 0.21414377
49 0.00000000 0.00000000 0.16065205 -0.00909709 0.00000000
50 0.81267449 -1.39396448 0.00000000 0.00000000 -0.00000029
36 37 38 39 40
1 0.00000019 -0.07391828 -0.00000037 -0.00000004 0.00000000
2 -0.00000009 -1.82691219 -0.00000890 -0.00000097 0.00000000
3 -0.00000007 -0.59797498 -0.00001013 -0.00000111 0.00000000
4 0.00000001 0.08244452 -0.00000012 -0.00000001 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03881499
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69097396
7 -0.00000000 -1.00329920 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654753
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47259204
10 -0.00000001 2.15842293 -0.00000400 -0.00000044 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00632636
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11262015
13 -0.00000002 0.72336605 -0.00000217 -0.00000024 0.00000000
14 0.00414504 0.04883718 -0.82006492 0.00392952 0.00000000
15 -0.68293223 0.00000000 -0.00453738 -0.94692974 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03444373
17 -0.00414498 0.04883714 0.82006550 -0.00392946 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61315799
19 0.00000003 0.52603211 -0.00000023 -0.00000003 0.00000000
20 -0.00150076 0.11694132 0.45942229 -0.00220131 0.00000000
21 0.24727245 -0.00000000 0.00254196 0.53049433 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02073667
23 0.00150085 0.11694133 -0.45942070 0.00220149 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36914858
25 0.00000003 1.54760230 -0.00000017 -0.00000002 0.00000000
26 0.00000019 -0.07391828 0.00000037 0.00000004 0.00000000
27 -0.00000009 -1.82691219 0.00000890 0.00000097 0.00000000
28 -0.00000007 -0.59797498 0.00001013 0.00000111 0.00000000
29 0.00000001 0.08244452 0.00000012 0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03881499
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69097396
32 0.00000000 1.00329920 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02654753
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47259204
35 0.00000001 -2.15842293 -0.00000400 -0.00000044 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00632636
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11262015
38 0.00000002 -0.72336605 -0.00000217 -0.00000024 0.00000000
39 0.00414504 0.04883718 0.82006492 -0.00392952 0.00000000
40 -0.68293223 0.00000000 0.00453738 0.94692974 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03444373
42 -0.00414498 0.04883714 -0.82006550 0.00392946 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61315799
44 0.00000003 0.52603211 0.00000023 0.00000003 0.00000000
45 -0.00150076 0.11694132 -0.45942229 0.00220131 0.00000000
46 0.24727245 -0.00000000 -0.00254196 -0.53049433 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02073667
48 0.00150085 0.11694133 0.45942070 -0.00220149 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36914858
50 0.00000003 1.54760230 0.00000017 0.00000002 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.00096071 -4.84645146
2 0.00000000 0.00000000 0.00000000 -20.02161732 3.95397260
3 0.00000000 0.00000000 0.00000000 -10.56204235 1.98247458
4 0.00000000 0.00000000 0.00000000 -0.73879235 -0.16201324
5 -0.69097397 -0.03320924 -0.59128621 0.00000000 0.00000000
6 -0.03881499 0.59128625 -0.03320924 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25899773 -0.10120519
8 0.47259203 0.18251409 3.24963987 0.00000000 0.00000000
9 0.02654753 -3.24964001 0.18251408 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97495443 0.68681997
11 -0.11262015 0.04136850 0.73656084 0.00000000 0.00000000
12 -0.00632636 -0.73656089 0.04136850 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.86097166 0.37660886
14 0.00000000 0.00000000 0.00000000 0.01168185 -1.77756159
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
16 0.61315799 0.05738578 1.02174646 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01168152 -1.77756150
18 0.03444373 -1.02174642 0.05738578 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65176956 -1.22438963
20 0.00000000 0.00000000 0.00000000 0.26617490 -1.38665750
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
22 -0.36914855 0.05672508 1.00998282 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26617509 -1.38665752
24 -0.02073667 -1.00998288 0.05672508 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75734193 -0.88612401
26 0.00000000 0.00000000 0.00000000 4.00096071 -4.84645146
27 0.00000000 0.00000000 0.00000000 20.02161732 3.95397260
28 0.00000000 0.00000000 0.00000000 10.56204235 1.98247458
29 0.00000000 0.00000000 0.00000000 0.73879235 -0.16201324
30 -0.69097397 0.03320924 0.59128621 0.00000000 0.00000000
31 -0.03881499 -0.59128625 0.03320924 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25899773 0.10120519
33 0.47259203 -0.18251409 -3.24963987 0.00000000 0.00000000
34 0.02654753 3.24964001 -0.18251408 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97495443 -0.68681997
36 -0.11262015 -0.04136850 -0.73656084 0.00000000 0.00000000
37 -0.00632636 0.73656089 -0.04136850 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.86097166 -0.37660886
39 0.00000000 0.00000000 0.00000000 -0.01168185 -1.77756159
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
41 -0.61315799 0.05738578 1.02174646 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01168152 -1.77756150
43 -0.03444373 -1.02174642 0.05738578 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65176956 -1.22438963
45 0.00000000 0.00000000 0.00000000 -0.26617490 -1.38665750
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 0.36914855 0.05672508 1.00998282 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26617509 -1.38665752
49 0.02073667 -1.00998288 0.05672508 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75734193 -0.88612401
46 47 48 49 50
1 0.00000000 0.00000000 2.62881417 -5.82579643 14.47590733
2 0.00000000 0.00000000 -18.74694455 0.16432533 9.68944374
3 0.00000000 0.00000000 -30.92092313 0.28244700 -4.27487287
4 0.00000000 0.00000000 0.36036058 -0.03474149 0.64781904
5 0.06340297 1.12516961 0.00000000 0.00000000 0.00000000
6 -1.12516959 0.06340297 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.38980795 -0.17762499 3.00793831
8 -0.00718432 -0.12749520 0.00000000 0.00000000 0.00000000
9 0.12749522 -0.00718432 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.14416415 1.08073420 6.06227786
11 -0.02699235 -0.47901484 0.00000000 0.00000000 0.00000000
12 0.47901488 -0.02699234 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.92706346 0.01514944 -0.23537760
14 0.00000000 0.00000000 1.77440278 -0.45502642 0.83770052
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
16 0.07256969 1.28784501 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77440254 -0.45502639 0.83770051
18 -1.28784504 0.07256968 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.64321752 1.24801904 3.60305006
20 0.00000000 0.00000000 3.25032059 -0.17676580 1.00503074
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
22 -0.01787368 -0.31719200 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.25032069 -0.17676582 1.00503074
24 0.31719203 -0.01787367 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35486414 0.11778332 1.84850635
26 0.00000000 0.00000000 -2.62881417 -5.82579643 -14.47590733
27 0.00000000 0.00000000 18.74694455 0.16432533 -9.68944374
28 0.00000000 0.00000000 30.92092313 0.28244700 4.27487287
29 0.00000000 0.00000000 -0.36036058 -0.03474149 -0.64781904
30 -0.06340297 -1.12516961 0.00000000 0.00000000 0.00000000
31 1.12516959 -0.06340297 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.38980795 0.17762499 3.00793831
33 0.00718432 0.12749520 0.00000000 0.00000000 0.00000000
34 -0.12749522 0.00718432 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.14416415 -1.08073420 6.06227786
36 0.02699235 0.47901484 0.00000000 0.00000000 0.00000000
37 -0.47901488 0.02699234 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.92706346 -0.01514944 -0.23537760
39 0.00000000 0.00000000 -1.77440278 -0.45502642 -0.83770052
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
41 0.07256969 1.28784501 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77440254 -0.45502639 -0.83770051
43 -1.28784504 0.07256968 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.64321752 1.24801904 -3.60305006
45 0.00000000 0.00000000 -3.25032059 -0.17676580 -1.00503074
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
47 -0.01787368 -0.31719200 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.25032069 -0.17676582 -1.00503074
49 0.31719203 -0.01787367 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35486414 0.11778332 -1.84850635
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.46798980
2 -0.03606879
3 -0.01408844
4 0.05162737
5 0.06719393
6 0.06719405
7 0.15834052
8 0.19381270
9 0.19381276
10 0.21660659
11 0.26921641
12 0.38276052
13 0.58513545
14 0.58513547
15 0.63125041
16 0.65348971
17 0.65349001
18 0.69961797
19 0.69961804
20 0.77714103
21 0.84270633
22 0.86684860
23 0.86684867
24 0.87671064
25 0.87671068
26 1.03754218
27 1.52059154
28 1.64753855
29 1.64753884
30 2.04068117
31 2.52848510
32 2.69147324
33 3.13694005
34 3.13694047
35 3.17253468
36 3.17253594
37 3.80550993
38 3.97176948
39 3.97177170
40 3.97997551
41 3.97997582
42 4.06969638
43 4.06969667
44 4.70833370
45 5.09172906
46 5.28238624
47 5.28238688
48 5.29665474
49 5.52411153
50 9.43037846
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.0402531459 au
GIC Ensemble energy: -0.9600483863 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1981213325 au
Kinetic energy state 2: 0.4033928085 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7213351046 au
Potential energy state 2: -1.2882192490 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3555668283 au
Hartree energy state 2: 0.4307121200 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6069605024 au
Exchange energy state 2: -0.0676753180 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0953508409 au
Correlation energy state 2: -0.0440074052 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0238765648 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0238765648 au
x ensemble derivative state 2: -0.1353005336 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.1353005336 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1317960080 au
Individual energy state 2: 0.0131881370 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.1449841450 au
x energy contribution : 0.5392851844 au
c energy contribution : 0.0513434357 au
xc energy contribution : 0.5906286201 au
x ensemble derivative : -0.1591770984 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1591770984 au
-------------------------------------------------
Excitation energy 1 -> 2: 31.1566055560 eV
x energy contribution : 14.6746973276 eV
c energy contribution : 1.3971260497 eV
xc energy contribution : 16.0718233773 eV
x ensemble derivative : -4.3314294689 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -4.3314294689 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 35.849 seconds
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