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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RVWN5_0.45.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 0.55000000
2 0.45000000
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 0.014281 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.855030 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.417 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 | 13.7293839165 | -0.7543279591 | -0.0997996190 | 0.157370 | 2.000009 |
| 2 | -0.7720541733 | -0.4075739481 | -0.0728588363 | 0.047355 | 2.000000 |
| 3 | -0.7978556240 | -0.4869702945 | -0.0811590798 | 0.008154 | 2.000000 |
| 4 | -0.7981055224 | -0.4887483754 | -0.0814106553 | 0.001069 | 2.000000 |
| 5 | -0.7981168581 | -0.4903035812 | -0.0815663803 | 0.000074 | 2.000000 |
| 6 | -0.7981169588 | -0.4904861056 | -0.0815851802 | 0.000013 | 2.000000 |
| 7 | -0.7981169601 | -0.4904695092 | -0.0815837072 | 0.000001 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8906766587 au
Kinetic energy: 1.0769873379 au
Potential energy: -2.9676639967 au
-------------------------------------------------
Two-electron energy: 0.3782739843 au
Coulomb energy: 0.9503272007 au
Exchange energy: -0.4904695092 au
Correlation energy: -0.0815837072 au
-------------------------------------------------
Electronic energy: -1.5124026744 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7981169601 au
-------------------------------------------------
KS HOMO energy: -16.356075 eV
KS LUMO energy: -2.329744 eV
KS HOMO-LUMO gap: 14.026331 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.93048036 -0.45476465 0.21534845 0.00000000 0.00000000
2 0.29200232 -0.22100127 0.06452545 0.00000000 0.00000000
3 0.08299399 1.22401358 0.16594654 0.00000000 0.00000000
4 -0.00149248 -1.29007997 -0.56795413 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.01969741 0.00112008
6 0.00000000 0.00000000 0.00000000 0.00112008 -0.01969742
7 0.01701325 0.01446091 0.00681620 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.05295363 0.00301117
9 0.00000000 0.00000000 0.00000000 0.00301117 -0.05295363
10 0.02428329 0.08560372 0.02801131 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.47709759 0.02712981
12 0.00000000 0.00000000 0.00000000 0.02712981 -0.47709759
13 0.00430785 0.57682317 0.20993297 0.00000000 0.00000000
14 0.00064910 -0.00004006 -0.00544969 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00369612 0.00021018
17 0.00064910 -0.00004006 -0.00544970 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00021018 -0.00369612
19 0.00377321 0.00692781 -0.00370988 0.00000000 0.00000000
20 -0.00079817 -0.00610769 -0.04716169 0.00000000 0.00000000
21 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01362748 -0.00077492
23 -0.00079821 -0.00610750 -0.04716163 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00077492 0.01362750
25 0.00573732 0.01401222 -0.01441424 0.00000000 0.00000000
26 0.93048036 0.45476465 0.21534845 0.00000000 0.00000000
27 0.29200232 0.22100127 0.06452545 0.00000000 0.00000000
28 0.08299399 -1.22401358 0.16594654 0.00000000 0.00000000
29 -0.00149248 1.29007997 -0.56795413 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.01969741 0.00112008
31 0.00000000 0.00000000 0.00000000 0.00112008 -0.01969742
32 -0.01701325 0.01446091 -0.00681620 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.05295363 0.00301117
34 0.00000000 0.00000000 0.00000000 0.00301117 -0.05295363
35 -0.02428329 0.08560372 -0.02801131 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.47709759 0.02712981
37 0.00000000 0.00000000 0.00000000 0.02712981 -0.47709759
38 -0.00430785 0.57682317 -0.20993297 0.00000000 0.00000000
39 0.00064910 0.00004006 -0.00544969 0.00000000 0.00000000
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00369612 -0.00021018
42 0.00064910 0.00004006 -0.00544970 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00021018 0.00369612
44 0.00377321 -0.00692781 -0.00370988 0.00000000 0.00000000
45 -0.00079817 0.00610769 -0.04716169 0.00000000 0.00000000
46 0.00000000 0.00000001 -0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.01362748 0.00077492
48 -0.00079821 0.00610750 -0.04716163 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00077492 -0.01362750
50 0.00573732 -0.01401222 -0.01441424 0.00000000 0.00000000
6 7 8 9 10
1 0.26660719 -0.49879086 0.00000000 0.00000000 0.57954511
2 -0.27935330 -0.24519804 0.00000000 0.00000000 0.93408765
3 -1.64849610 1.96623253 0.00000000 0.00000000 -1.52017095
4 -5.43284403 -0.74558583 0.00000000 0.00000000 0.21278083
5 0.00000000 0.00000000 0.01031880 -0.00058761 0.00000000
6 0.00000000 0.00000000 0.00058761 0.01031881 0.00000000
7 -0.01013667 0.00014853 0.00000000 0.00000000 0.00630228
8 0.00000000 0.00000000 -0.31129485 0.01772692 0.00000000
9 0.00000000 0.00000000 -0.01772691 -0.31129499 0.00000000
10 -0.17797575 -0.16077425 0.00000000 0.00000000 -0.07020237
11 0.00000000 0.00000000 -2.87672268 0.16381711 0.00000000
12 0.00000000 0.00000000 -0.16381709 -2.87672302 0.00000000
13 -0.83736810 -1.28176590 0.00000000 0.00000000 -1.99887953
14 -0.00538789 -0.02921556 0.00000000 0.00000000 0.04164808
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00075021 -0.00004272 0.00000000
17 -0.00538789 -0.02921555 0.00000000 0.00000000 0.04164806
18 0.00000000 0.00000000 0.00004272 0.00075021 0.00000000
19 -0.01598020 -0.03684730 0.00000000 0.00000000 0.05731989
20 -0.07358668 -0.22210619 0.00000000 0.00000000 0.49328464
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
22 0.00000000 0.00000000 -0.30781554 0.01752879 0.00000000
23 -0.07358675 -0.22210627 0.00000000 0.00000000 0.49328482
24 0.00000000 0.00000000 -0.01752878 -0.30781571 0.00000000
25 -0.15182450 -0.50652980 0.00000000 0.00000000 0.20172451
26 -0.26660719 -0.49879086 0.00000000 0.00000000 0.57954511
27 0.27935330 -0.24519804 0.00000000 0.00000000 0.93408765
28 1.64849610 1.96623253 0.00000000 0.00000000 -1.52017094
29 5.43284403 -0.74558583 0.00000000 0.00000000 0.21278083
30 0.00000000 0.00000000 -0.01031880 0.00058761 0.00000000
31 0.00000000 0.00000000 -0.00058761 -0.01031881 0.00000000
32 -0.01013667 -0.00014853 0.00000000 0.00000000 -0.00630228
33 0.00000000 0.00000000 0.31129485 -0.01772692 0.00000000
34 0.00000000 0.00000000 0.01772691 0.31129499 0.00000000
35 -0.17797575 0.16077425 0.00000000 0.00000000 0.07020237
36 0.00000000 0.00000000 2.87672268 -0.16381711 0.00000000
37 0.00000000 0.00000000 0.16381709 2.87672302 0.00000000
38 -0.83736810 1.28176590 0.00000000 0.00000000 1.99887953
39 0.00538789 -0.02921556 0.00000000 0.00000000 0.04164808
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00075021 -0.00004272 0.00000000
42 0.00538789 -0.02921555 0.00000000 0.00000000 0.04164806
43 0.00000000 0.00000000 0.00004272 0.00075021 0.00000000
44 0.01598020 -0.03684730 0.00000000 0.00000000 0.05731989
45 0.07358668 -0.22210619 0.00000000 0.00000000 0.49328464
46 -0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
47 0.00000000 0.00000000 -0.30781554 0.01752879 0.00000000
48 0.07358675 -0.22210627 0.00000000 0.00000000 0.49328482
49 0.00000000 0.00000000 -0.01752878 -0.30781571 0.00000000
50 0.15182450 -0.50652980 0.00000000 0.00000000 0.20172451
11 12 13 14 15
1 0.54740393 0.80542597 -0.00000033 -0.00000004 0.00000000
2 3.13812403 2.23985583 -0.00000030 -0.00000003 0.00000000
3 56.00741890 -86.48581221 0.00000225 0.00000026 0.00000000
4 3.96254696 0.42056609 -0.00000030 -0.00000003 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01913099
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108585
7 0.00086379 -0.04113272 0.00000002 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.62806002
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03564772
10 1.21863987 -0.77715544 -0.00000006 -0.00000001 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42850993
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02432157
13 13.65585002 -18.15170049 0.00000022 0.00000003 0.00000000
14 -0.00606210 0.07961776 0.02443612 0.00000026 0.00000000
15 0.00000000 0.00000000 -0.00000032 0.02821605 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00448422
17 -0.00606211 0.07961775 -0.02443629 -0.00000028 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025452
19 0.04625695 0.02074359 -0.00000010 -0.00000001 0.00000000
20 -0.33786915 1.98064267 -0.46773083 -0.00000532 0.00000000
21 0.00000000 -0.00000002 0.00000604 -0.54008799 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.16304164
23 -0.33786920 1.98064290 0.46772930 0.00000514 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00925399
25 0.39588836 1.47800101 -0.00000084 -0.00000010 0.00000000
26 -0.54740393 -0.80542597 -0.00000033 -0.00000004 0.00000000
27 -3.13812403 -2.23985583 -0.00000030 -0.00000003 0.00000000
28 -56.00741890 86.48581221 0.00000225 0.00000026 0.00000000
29 -3.96254696 -0.42056609 -0.00000030 -0.00000003 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01913099
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108585
32 0.00086379 -0.04113272 -0.00000002 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.62806002
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03564772
35 1.21863987 -0.77715544 0.00000006 0.00000001 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.42850993
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02432157
38 13.65585002 -18.15170049 -0.00000022 -0.00000003 0.00000000
39 0.00606210 -0.07961776 0.02443612 0.00000026 0.00000000
40 -0.00000000 -0.00000000 -0.00000032 0.02821605 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00448422
42 0.00606211 -0.07961775 -0.02443629 -0.00000028 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00025452
44 -0.04625695 -0.02074359 -0.00000010 -0.00000001 0.00000000
45 0.33786915 -1.98064267 -0.46773083 -0.00000532 0.00000000
46 -0.00000000 0.00000002 0.00000604 -0.54008799 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16304164
48 0.33786920 -1.98064290 0.46772930 0.00000514 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00925399
50 -0.39588836 -1.47800101 -0.00000084 -0.00000010 0.00000000
16 17 18 19 20
1 0.00000000 -0.06598249 0.00000000 0.00000000 0.23110309
2 0.00000000 0.56227894 0.00000000 0.00000000 0.92174963
3 0.00000000 2.21393558 0.00000000 0.00000000 -2.61597137
4 0.00000000 -0.39704959 0.00000000 0.00000000 0.22294617
5 0.00108584 0.00000000 0.06336174 -0.00360331 0.00000000
6 -0.01913098 0.00000000 0.00360331 0.06336174 0.00000000
7 0.00000000 0.06953198 0.00000000 0.00000000 0.00028018
8 -0.03564772 0.00000000 -0.88061867 0.05007977 0.00000000
9 0.62806002 0.00000000 -0.05007977 -0.88061868 0.00000000
10 0.00000000 -0.31929657 0.00000000 0.00000000 -0.14811612
11 0.02432157 0.00000000 -2.84227587 0.16163693 0.00000000
12 -0.42850993 0.00000000 -0.16163695 -2.84227557 0.00000000
13 0.00000000 -1.75361194 0.00000000 0.00000000 -1.66829497
14 0.00000000 -0.06657472 0.00000000 0.00000000 0.12580993
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00025452 0.00000000 -0.01520985 0.00086497 0.00000000
17 0.00000000 -0.06657471 0.00000000 0.00000000 0.12580992
18 -0.00448422 0.00000000 -0.00086497 -0.01520986 0.00000000
19 0.00000000 -0.07890031 0.00000000 0.00000000 0.13096828
20 0.00000000 -0.39208400 0.00000000 0.00000000 1.35465290
21 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002
22 -0.00925399 0.00000000 -1.35948000 0.07731206 0.00000000
23 0.00000000 -0.39208434 0.00000000 0.00000000 1.35465324
24 0.16304162 0.00000000 -0.07731206 -1.35947998 0.00000000
25 0.00000000 -1.86474713 0.00000000 0.00000000 0.16485951
26 0.00000000 -0.06598249 0.00000000 0.00000000 0.23110309
27 0.00000000 0.56227894 0.00000000 0.00000000 0.92174963
28 0.00000000 2.21393558 0.00000000 0.00000000 -2.61597137
29 0.00000000 -0.39704959 0.00000000 0.00000000 0.22294617
30 0.00108584 0.00000000 -0.06336174 0.00360331 0.00000000
31 -0.01913098 0.00000000 -0.00360331 -0.06336174 0.00000000
32 0.00000000 -0.06953198 0.00000000 0.00000000 -0.00028018
33 -0.03564772 0.00000000 0.88061867 -0.05007977 0.00000000
34 0.62806002 0.00000000 0.05007977 0.88061868 0.00000000
35 0.00000000 0.31929657 0.00000000 0.00000000 0.14811612
36 0.02432157 0.00000000 2.84227587 -0.16163693 0.00000000
37 -0.42850993 0.00000000 0.16163695 2.84227557 0.00000000
38 0.00000000 1.75361194 0.00000000 0.00000000 1.66829497
39 0.00000000 -0.06657472 0.00000000 0.00000000 0.12580993
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00025452 0.00000000 -0.01520985 0.00086497 0.00000000
42 0.00000000 -0.06657471 0.00000000 0.00000000 0.12580992
43 0.00448422 0.00000000 -0.00086497 -0.01520986 0.00000000
44 0.00000000 -0.07890031 0.00000000 0.00000000 0.13096828
45 0.00000000 -0.39208400 0.00000000 0.00000000 1.35465290
46 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002
47 0.00925399 0.00000000 -1.35948000 0.07731206 0.00000000
48 0.00000000 -0.39208434 0.00000000 0.00000000 1.35465324
49 -0.16304162 0.00000000 -0.07731206 -1.35947998 0.00000000
50 0.00000000 -1.86474713 0.00000000 0.00000000 0.16485951
21 22 23 24 25
1 -0.25391121 -0.00000001 -0.00000013 0.00000000 0.00000000
2 9.62965533 0.00000032 0.00000276 0.00000000 0.00000000
3 31.53901521 0.00000560 0.00004905 0.00000000 0.00000000
4 2.13732906 -0.00000001 -0.00000010 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.04083888 0.00232279
6 0.00000000 0.00000000 0.00000000 0.00232279 -0.04083888
7 0.04887337 0.00000000 0.00000004 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.59639934 -0.03392132
9 0.00000000 0.00000000 0.00000000 -0.03392132 0.59639933
10 3.64904642 0.00000022 0.00000190 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.18065021 0.01027482
12 0.00000000 0.00000000 0.00000000 0.01027482 -0.18065021
13 8.26429303 0.00000116 0.00001011 0.00000000 0.00000000
14 0.00745512 -0.00000032 0.03952358 0.00000000 0.00000000
15 -0.00000000 0.04563822 0.00000035 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.02974712 -0.00169192
17 0.00745512 0.00000029 -0.03952378 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00169192 0.02974712
19 0.19221397 0.00000000 0.00000001 0.00000000 0.00000000
20 0.01787287 0.00001016 -1.34459966 0.00000000 0.00000000
21 -0.00000000 -1.55260745 -0.00001203 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 1.16067767 0.06601569
23 0.01787287 -0.00001067 1.34459512 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.06601569 -1.16067767
25 2.48648469 -0.00000007 -0.00000063 0.00000000 0.00000000
26 0.25391121 0.00000001 0.00000013 0.00000000 0.00000000
27 -9.62965533 -0.00000032 -0.00000276 0.00000000 0.00000000
28 -31.53901521 -0.00000560 -0.00004905 0.00000000 0.00000000
29 -2.13732906 0.00000001 0.00000010 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.04083888 0.00232279
31 0.00000000 0.00000000 0.00000000 0.00232279 -0.04083888
32 0.04887337 0.00000000 0.00000004 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.59639934 -0.03392132
34 0.00000000 0.00000000 0.00000000 -0.03392132 0.59639933
35 3.64904642 0.00000022 0.00000190 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.18065021 0.01027482
37 0.00000000 0.00000000 0.00000000 0.01027482 -0.18065021
38 8.26429303 0.00000116 0.00001011 0.00000000 0.00000000
39 -0.00745512 0.00000032 -0.03952358 0.00000000 0.00000000
40 0.00000000 -0.04563822 -0.00000035 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.02974712 0.00169192
42 -0.00745512 -0.00000029 0.03952378 0.00000000 0.00000000
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44 -0.19221397 -0.00000000 -0.00000001 0.00000000 0.00000000
45 -0.01787287 -0.00001016 1.34459966 0.00000000 0.00000000
46 0.00000000 1.55260745 0.00001203 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -1.16067767 -0.06601569
48 -0.01787287 0.00001067 -1.34459512 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.06601569 1.16067767
50 -2.48648469 0.00000007 0.00000063 0.00000000 0.00000000
26 27 28 29 30
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2 -6.05969981 2.18067737 0.00000000 0.00000000 -28.53913570
3 -76.37478410 1.25343542 0.00000000 0.00000000 -36.67907513
4 0.11509143 -0.19165142 0.00000000 0.00000000 -1.09042454
5 0.00000000 0.00000000 -0.06303453 0.00357821 0.00000000
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12 0.00000000 0.00000000 0.11384785 2.00556664 0.00000000
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14 0.18853297 -0.05291258 0.00000000 0.00000000 0.04046185
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16 0.00000000 0.00000000 0.08410718 -0.00477442 0.00000000
17 0.18853293 -0.05291259 0.00000000 0.00000000 0.04046186
18 0.00000000 0.00000000 0.00477442 0.08410717 0.00000000
19 -0.02031782 -0.12652257 0.00000000 0.00000000 -0.37008344
20 3.91908069 -0.18442839 0.00000000 0.00000000 1.79109196
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24 0.00000000 0.00000000 0.10539436 1.85664825 0.00000000
25 0.89468333 -2.47182914 0.00000000 0.00000000 -2.04350238
26 -0.19433855 -0.41474546 0.00000000 0.00000000 1.38550423
27 6.05969981 2.18067737 0.00000000 0.00000000 28.53913570
28 76.37478410 1.25343542 0.00000000 0.00000000 36.67907513
29 -0.11509143 -0.19165142 0.00000000 0.00000000 1.09042454
30 0.00000000 0.00000000 0.06303453 -0.00357821 0.00000000
31 0.00000000 0.00000000 0.00357821 0.06303451 0.00000000
32 -0.07256626 -0.07031949 0.00000000 0.00000000 -0.08482976
33 0.00000000 0.00000000 -3.69670011 0.20984661 0.00000000
34 0.00000000 0.00000000 -0.20984661 -3.69670006 0.00000000
35 -3.68657745 2.18656547 0.00000000 0.00000000 -13.20045425
36 0.00000000 0.00000000 -2.00556671 0.11384785 0.00000000
37 0.00000000 0.00000000 -0.11384785 -2.00556664 0.00000000
38 -15.71335174 1.50772269 0.00000000 0.00000000 -8.53044063
39 -0.18853297 -0.05291258 0.00000000 0.00000000 -0.04046185
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45 -3.91908069 -0.18442839 0.00000000 0.00000000 -1.79109196
46 0.00000010 0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 1.85664827 -0.10539436 0.00000000
48 -3.91908214 -0.18442839 0.00000000 0.00000000 -1.79109193
49 0.00000000 0.00000000 0.10539436 1.85664825 0.00000000
50 -0.89468333 -2.47182914 0.00000000 0.00000000 2.04350238
31 32 33 34 35
1 6.58263219 -5.47149461 0.00000000 0.00000000 -0.00000036
2 -2.12588027 21.16805622 0.00000000 0.00000000 0.00000013
3 -2.50589524 48.31355552 0.00000000 0.00000000 0.00000014
4 0.20676717 -0.43107090 0.00000000 0.00000000 -0.00000001
5 0.00000000 0.00000000 0.63165826 -0.03577044 0.00000000
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12 0.00000000 0.00000000 0.00943616 0.16663007 0.00000000
13 -0.75654437 9.47665518 0.00000000 0.00000000 0.00000003
14 0.53213951 -0.66040186 0.00000000 0.00000000 -0.59165316
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00001695
16 0.00000000 0.00000000 0.33174653 -0.01878661 0.00000000
17 0.53213957 -0.66040190 0.00000000 0.00000000 0.59165310
18 0.00000000 0.00000000 0.01878661 0.33174654 0.00000000
19 0.87890398 0.26255296 0.00000000 0.00000000 -0.00000005
20 1.57437607 -4.20203034 0.00000000 0.00000000 0.21769655
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000624
22 0.00000000 0.00000000 -0.16407478 0.00929146 0.00000000
23 1.57437606 -4.20203032 0.00000000 0.00000000 -0.21769673
24 0.00000000 0.00000000 -0.00929146 -0.16407479 0.00000000
25 0.78884979 -1.35737737 0.00000000 0.00000000 -0.00000005
26 6.58263219 5.47149461 0.00000000 0.00000000 -0.00000036
27 -2.12588027 -21.16805622 0.00000000 0.00000000 0.00000013
28 -2.50589524 -48.31355552 0.00000000 0.00000000 0.00000014
29 0.20676717 0.43107090 0.00000000 0.00000000 -0.00000001
30 0.00000000 0.00000000 0.63165826 -0.03577044 0.00000000
31 0.00000000 0.00000000 0.03577044 0.63165826 0.00000000
32 0.00714930 0.55645707 0.00000000 0.00000000 -0.00000000
33 0.00000000 0.00000000 -0.47250012 0.02675741 0.00000000
34 0.00000000 0.00000000 -0.02675741 -0.47250013 0.00000000
35 0.43262224 9.23559123 0.00000000 0.00000000 -0.00000002
36 0.00000000 0.00000000 0.16663007 -0.00943616 0.00000000
37 0.00000000 0.00000000 0.00943616 0.16663007 0.00000000
38 0.75654437 9.47665518 0.00000000 0.00000000 -0.00000003
39 0.53213951 0.66040186 0.00000000 0.00000000 -0.59165316
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00001695
41 0.00000000 0.00000000 -0.33174653 0.01878661 0.00000000
42 0.53213957 0.66040190 0.00000000 0.00000000 0.59165310
43 0.00000000 0.00000000 -0.01878661 -0.33174654 0.00000000
44 0.87890398 -0.26255296 0.00000000 0.00000000 -0.00000005
45 1.57437607 4.20203034 0.00000000 0.00000000 0.21769655
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000624
47 0.00000000 0.00000000 0.16407478 -0.00929146 0.00000000
48 1.57437606 4.20203032 0.00000000 0.00000000 -0.21769673
49 0.00000000 0.00000000 0.00929146 0.16407479 0.00000000
50 0.78884979 1.35737737 0.00000000 0.00000000 -0.00000005
36 37 38 39 40
1 0.00000004 0.11462763 -0.00000010 -0.00000001 0.00000000
2 -0.00000001 -1.89214653 0.00000093 0.00000011 0.00000000
3 -0.00000002 -0.64419961 0.00000163 0.00000019 0.00000000
4 0.00000000 0.08732652 -0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69187238
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03906278
7 0.00000000 -1.00118447 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47639296
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02689692
10 -0.00000000 2.16684535 0.00000041 0.00000005 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11421901
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00644875
13 -0.00000000 0.73266862 0.00000033 0.00000004 0.00000000
14 0.00001468 0.06613183 -0.82021508 -0.00001820 0.00000000
15 0.68318221 0.00000000 0.00002101 -0.94710275 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61287484
17 -0.00001468 0.06613183 0.82021502 0.00001819 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03460262
19 0.00000001 0.52137115 0.00000002 0.00000000 0.00000000
20 -0.00000539 0.14025800 0.46404236 0.00001028 0.00000000
21 -0.25137479 0.00000000 -0.00001189 0.53582977 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37288944
23 0.00000541 0.14025799 -0.46404264 -0.00001031 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02105316
25 0.00000001 1.58599407 -0.00000002 -0.00000000 0.00000000
26 0.00000004 0.11462763 0.00000010 0.00000001 0.00000000
27 -0.00000001 -1.89214653 -0.00000093 -0.00000011 0.00000000
28 -0.00000002 -0.64419961 -0.00000163 -0.00000019 0.00000000
29 0.00000000 0.08732652 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69187238
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03906278
32 0.00000000 1.00118447 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47639296
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02689692
35 0.00000000 -2.16684535 0.00000041 0.00000005 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11421901
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00644875
38 0.00000000 -0.73266862 0.00000033 0.00000004 0.00000000
39 0.00001468 0.06613183 0.82021508 0.00001820 0.00000000
40 0.68318221 0.00000000 -0.00002101 0.94710275 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61287484
42 -0.00001468 0.06613183 -0.82021502 -0.00001819 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03460262
44 0.00000001 0.52137115 -0.00000002 -0.00000000 0.00000000
45 -0.00000539 0.14025800 -0.46404236 -0.00001028 0.00000000
46 -0.25137479 0.00000000 0.00001189 -0.53582977 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37288944
48 0.00000541 0.14025799 0.46404264 0.00001031 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02105316
50 0.00000001 1.58599407 0.00000002 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.96235216 -4.74410979
2 0.00000000 0.00000000 0.00000000 -20.03651872 3.97767384
3 0.00000000 0.00000000 0.00000000 -10.58213077 2.00587012
4 0.00000000 0.00000000 0.00000000 -0.74873364 -0.16360864
5 0.03906278 -0.61030179 0.03458486 0.00000000 0.00000000
6 -0.69187238 -0.03458486 -0.61030180 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.28030441 -0.09613231
8 -0.02689692 3.28211398 -0.18599234 0.00000000 0.00000000
9 0.47639297 0.18599234 3.28211402 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98329789 0.65832538
11 0.00644875 0.75706758 -0.04290185 0.00000000 0.00000000
12 -0.11421901 0.04290185 0.75706758 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87397243 0.38703087
14 0.00000000 0.00000000 0.00000000 0.00440850 -1.76870630
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 -0.03460262 1.00094522 -0.05672202 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00440851 -1.76870630
18 0.61287484 0.05672202 1.00094520 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63649114 -1.28115655
20 0.00000000 0.00000000 0.00000000 0.25571407 -1.40195507
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.02105316 1.02840263 -0.05827799 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25571406 -1.40195507
24 -0.37288944 0.05827799 1.02840264 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77524726 -0.89891810
26 0.00000000 0.00000000 0.00000000 3.96235216 -4.74410979
27 0.00000000 0.00000000 0.00000000 20.03651872 3.97767384
28 0.00000000 0.00000000 0.00000000 10.58213077 2.00587012
29 0.00000000 0.00000000 0.00000000 0.74873364 -0.16360864
30 0.03906278 0.61030179 -0.03458486 0.00000000 0.00000000
31 -0.69187238 0.03458486 0.61030180 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.28030441 0.09613231
33 -0.02689692 -3.28211398 0.18599234 0.00000000 0.00000000
34 0.47639297 -0.18599234 -3.28211402 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98329789 -0.65832538
36 0.00644875 -0.75706758 0.04290185 0.00000000 0.00000000
37 -0.11421901 -0.04290185 -0.75706758 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87397243 -0.38703087
39 0.00000000 0.00000000 0.00000000 -0.00440850 -1.76870630
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.03460262 1.00094522 -0.05672202 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00440851 -1.76870630
43 -0.61287484 0.05672202 1.00094520 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63649114 -1.28115655
45 0.00000000 0.00000000 0.00000000 -0.25571407 -1.40195507
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 -0.02105316 1.02840263 -0.05827799 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25571406 -1.40195507
49 0.37288944 0.05827799 1.02840264 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77524726 -0.89891810
46 47 48 49 50
1 0.00000000 0.00000000 2.58835311 -5.98734306 14.50895655
2 0.00000000 0.00000000 -19.20519639 0.28147484 9.67631940
3 0.00000000 0.00000000 -31.54763683 0.34531900 -4.43444836
4 0.00000000 0.00000000 0.35842332 -0.03980307 0.65500065
5 -1.11557467 0.06293035 0.00000000 0.00000000 0.00000000
6 -0.06293035 -1.11557467 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41815977 -0.19621358 3.00413147
8 0.09408320 -0.00530730 0.00000000 0.00000000 0.00000000
9 0.00530730 0.09408318 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.36241084 1.12870224 6.06967592
11 0.47809140 -0.02696947 0.00000000 0.00000000 0.00000000
12 0.02696947 0.47809139 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.05779276 0.03297630 -0.26130061
14 0.00000000 0.00000000 1.77811825 -0.51645201 0.84967346
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 -1.30413347 0.07356708 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77811826 -0.51645201 0.84967346
18 -0.07356708 -1.30413348 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.60408190 1.21242730 3.61739539
20 0.00000000 0.00000000 3.29833034 -0.22277408 1.02569193
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31040614 -0.01751023 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.29833032 -0.22277408 1.02569193
24 0.01751023 0.31040614 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35081365 0.10199498 1.86728729
26 0.00000000 0.00000000 -2.58835311 -5.98734306 -14.50895655
27 0.00000000 0.00000000 19.20519639 0.28147484 -9.67631940
28 0.00000000 0.00000000 31.54763683 0.34531900 4.43444836
29 0.00000000 0.00000000 -0.35842332 -0.03980307 -0.65500065
30 1.11557467 -0.06293035 0.00000000 0.00000000 0.00000000
31 0.06293035 1.11557467 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41815977 0.19621358 3.00413147
33 -0.09408320 0.00530730 0.00000000 0.00000000 0.00000000
34 -0.00530730 -0.09408318 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.36241084 -1.12870224 6.06967592
36 -0.47809140 0.02696947 0.00000000 0.00000000 0.00000000
37 -0.02696947 -0.47809139 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.05779276 -0.03297630 -0.26130061
39 0.00000000 0.00000000 -1.77811825 -0.51645201 -0.84967346
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.30413347 0.07356708 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77811826 -0.51645201 -0.84967346
43 -0.07356708 -1.30413348 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.60408190 1.21242730 -3.61739539
45 0.00000000 0.00000000 -3.29833034 -0.22277408 -1.02569193
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
47 0.31040614 -0.01751023 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.29833032 -0.22277408 -1.02569193
49 0.01751023 0.31040614 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35081365 0.10199498 -1.86728729
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.60107466
2 -0.08561650
3 -0.03195810
4 0.02664157
5 0.02664170
6 0.02814977
7 0.12795263
8 0.16433113
9 0.16433120
10 0.19206905
11 0.23375321
12 0.34762941
13 0.53972909
14 0.53973248
15 0.57630240
16 0.57630246
17 0.57810568
18 0.65084531
19 0.65084541
20 0.72785098
21 0.78497139
22 0.81931490
23 0.81931736
24 0.83080017
25 0.83080029
26 0.98452651
27 1.44231496
28 1.57373603
29 1.57373611
30 1.97194067
31 2.43869435
32 2.59876654
33 2.99661787
34 2.99661791
35 3.05911428
36 3.05911636
37 3.68211740
38 3.86498039
39 3.86498249
40 3.87048651
41 3.87048654
42 3.96875345
43 3.96875351
44 4.60198994
45 4.99044441
46 5.15371508
47 5.15371511
48 5.18272843
49 5.39437111
50 9.30112664
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7981169601 au
GIC Ensemble energy: -0.6775536571 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3440625560 au
Kinetic energy state 2: 0.7505620715 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8958734796 au
Potential energy state 2: -1.8331857397 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4409236211 au
Hartree energy state 2: 0.6186278048 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6711267568 au
Exchange energy state 2: -0.2696662066 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0956544835 au
Correlation energy state 2: -0.0643860917 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0612249986 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0612249986 au
x ensemble derivative state 2: -0.0748305538 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: -0.0748305538 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1021578300 au
Individual energy state 2: -0.1585930014 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9435648286 au
x energy contribution : 0.4014605502 au
c energy contribution : 0.0312683917 au
xc energy contribution : 0.4327289420 au
x ensemble derivative : -0.1360555524 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : -0.1360555524 au
-------------------------------------------------
Excitation energy 1 -> 2: 25.6757067867 eV
x energy contribution : 10.9242980041 eV
c energy contribution : 0.8508562780 eV
xc energy contribution : 11.7751542821 eV
x ensemble derivative : -3.7022601570 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : -3.7022601570 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 49.042 seconds
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