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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.475.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 0.52500000
2 0.47500000
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 0.033938 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 1.606487 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.752 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
Radial precision = 0.1E-06
Number of radial points = 86
Number of angular points = 194
Total number of points = 16684
************************************************
* Restricted Kohn-Sham calculation *
* *** for ensembles *** *
************************************************
*******************************************************************
* EXCHANGE RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
*******************************************************************
* CORRELATION RUNG *
*******************************************************************
* 1st rung of Jacob's ladder: local-density approximation (LDA) *
* You have selected the following functional: RMFL20 *
*******************************************************************
------------------------------------------------------------------------------------------
| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
------------------------------------------------------------------------------------------
| 1 | 13.5680073551 | -0.7549270291 | -0.0657852421 | 0.166184 | 2.000009 |
| 2 | -0.7172071695 | -0.3895638810 | -0.0495183743 | 0.050293 | 2.000000 |
| 3 | -0.7498242156 | -0.4815192635 | -0.0551151686 | 0.007612 | 2.000000 |
| 4 | -0.7500179291 | -0.4808908577 | -0.0551219286 | 0.001168 | 2.000000 |
| 5 | -0.7500326422 | -0.4827043225 | -0.0552256380 | 0.000099 | 2.000000 |
| 6 | -0.7500328085 | -0.4829538953 | -0.0552404808 | 0.000019 | 2.000000 |
| 7 | -0.7500328127 | -0.4829223645 | -0.0552387929 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8525815695 au
Kinetic energy: 1.0612709179 au
Potential energy: -2.9138524874 au
-------------------------------------------------
Two-electron energy: 0.3882630425 au
Coulomb energy: 0.9264241999 au
Exchange energy: -0.4829223645 au
Correlation energy: -0.0552387929 au
-------------------------------------------------
Electronic energy: -1.4643185270 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7500328127 au
-------------------------------------------------
KS HOMO energy: -16.292534 eV
KS LUMO energy: -2.212575 eV
KS HOMO-LUMO gap: 14.079959 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.93242975 -0.45386350 0.21150385 0.00000000 0.00000000
2 -0.29156391 -0.21761469 0.06468815 0.00000000 0.00000000
3 -0.08315532 1.01014224 0.18244300 0.00000000 0.00000000
4 0.00148923 -1.34754563 -0.57568072 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.01994953 -0.00113505
6 0.00000000 0.00000000 0.00000000 0.00113505 0.01994954
7 -0.01727220 0.01438147 0.00688928 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.05116846 -0.00291127
9 0.00000000 0.00000000 0.00000000 0.00291127 0.05116846
10 -0.02470144 0.08389743 0.02623312 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.47792492 -0.02719195
12 0.00000000 0.00000000 0.00000000 0.02719195 0.47792492
13 -0.00486535 0.52467304 0.18759031 0.00000000 0.00000000
14 -0.00062805 -0.00000903 -0.00562596 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00368728 -0.00020979
17 -0.00062805 -0.00000904 -0.00562597 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00020979 0.00368728
19 -0.00382816 0.00699079 -0.00386482 0.00000000 0.00000000
20 0.00099262 -0.00393199 -0.04762149 0.00000000 0.00000000
21 -0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.01206303 0.00068634
23 0.00099267 -0.00393177 -0.04762141 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00068634 -0.01206305
25 -0.00532651 0.01630582 -0.01922186 0.00000000 0.00000000
26 -0.93242975 0.45386350 0.21150385 0.00000000 0.00000000
27 -0.29156391 0.21761469 0.06468815 0.00000000 0.00000000
28 -0.08315532 -1.01014224 0.18244300 0.00000000 0.00000000
29 0.00148923 1.34754563 -0.57568072 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.01994953 -0.00113505
31 0.00000000 0.00000000 0.00000000 0.00113505 0.01994954
32 0.01727220 0.01438147 -0.00688928 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.05116846 -0.00291127
34 0.00000000 0.00000000 0.00000000 0.00291127 0.05116846
35 0.02470144 0.08389743 -0.02623312 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.47792492 -0.02719195
37 0.00000000 0.00000000 0.00000000 0.02719195 0.47792492
38 0.00486535 0.52467304 -0.18759031 0.00000000 0.00000000
39 -0.00062805 0.00000903 -0.00562596 0.00000000 0.00000000
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00368728 0.00020979
42 -0.00062805 0.00000904 -0.00562597 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00020979 -0.00368728
44 -0.00382816 -0.00699079 -0.00386482 0.00000000 0.00000000
45 0.00099262 0.00393199 -0.04762149 0.00000000 0.00000000
46 -0.00000000 0.00000001 -0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.01206303 -0.00068634
48 0.00099267 0.00393177 -0.04762141 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00068634 0.01206305
50 -0.00532651 -0.01630582 -0.01922186 0.00000000 0.00000000
6 7 8 9 10
1 -0.26828750 -0.51061566 0.00000000 0.00000000 -0.57135398
2 0.30609594 -0.25819611 0.00000000 0.00000000 -0.93146906
3 1.97992415 1.99505717 0.00000000 0.00000000 1.49165129
4 5.44547383 -0.74358010 0.00000000 0.00000000 -0.20257350
5 0.00000000 0.00000000 -0.01050190 -0.00059841 0.00000000
6 0.00000000 0.00000000 -0.00059841 0.01050191 0.00000000
7 0.01032826 0.00015848 0.00000000 0.00000000 -0.00641556
8 0.00000000 0.00000000 0.31475273 0.01793511 0.00000000
9 0.00000000 0.00000000 0.01793510 -0.31475290 0.00000000
10 0.18906775 -0.16224734 0.00000000 0.00000000 0.07393261
11 0.00000000 0.00000000 2.88350357 0.16430652 0.00000000
12 0.00000000 0.00000000 0.16430650 -2.88350397 0.00000000
13 0.92243467 -1.25587152 0.00000000 0.00000000 2.02455277
14 0.00535571 -0.02996120 0.00000000 0.00000000 -0.04141158
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 -0.00061751 -0.00003519 0.00000000
17 0.00535571 -0.02996119 0.00000000 0.00000000 -0.04141156
18 0.00000000 0.00000000 -0.00003519 0.00061751 0.00000000
19 0.01659070 -0.03801284 0.00000000 0.00000000 -0.05690327
20 0.07203946 -0.23038733 0.00000000 0.00000000 -0.49211767
21 -0.00000001 0.00000001 0.00000000 0.00000000 0.00000001
22 0.00000000 0.00000000 0.31144512 0.01774664 0.00000000
23 0.07203955 -0.23038743 0.00000000 0.00000000 -0.49211787
24 0.00000000 0.00000000 0.01774663 -0.31144533 0.00000000
25 0.15724171 -0.51598429 0.00000000 0.00000000 -0.19298110
26 0.26828750 -0.51061566 0.00000000 0.00000000 -0.57135398
27 -0.30609594 -0.25819611 0.00000000 0.00000000 -0.93146906
28 -1.97992415 1.99505717 0.00000000 0.00000000 1.49165129
29 -5.44547383 -0.74358010 0.00000000 0.00000000 -0.20257350
30 0.00000000 0.00000000 0.01050190 0.00059841 0.00000000
31 0.00000000 0.00000000 0.00059841 -0.01050191 0.00000000
32 0.01032826 -0.00015848 0.00000000 0.00000000 0.00641556
33 0.00000000 0.00000000 -0.31475273 -0.01793511 0.00000000
34 0.00000000 0.00000000 -0.01793510 0.31475290 0.00000000
35 0.18906775 0.16224734 0.00000000 0.00000000 -0.07393261
36 0.00000000 0.00000000 -2.88350357 -0.16430652 0.00000000
37 0.00000000 0.00000000 -0.16430650 2.88350397 0.00000000
38 0.92243467 1.25587152 0.00000000 0.00000000 -2.02455277
39 -0.00535571 -0.02996120 0.00000000 0.00000000 -0.04141158
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.00061751 -0.00003519 0.00000000
42 -0.00535571 -0.02996119 0.00000000 0.00000000 -0.04141156
43 0.00000000 0.00000000 -0.00003519 0.00061751 0.00000000
44 -0.01659070 -0.03801284 0.00000000 0.00000000 -0.05690327
45 -0.07203946 -0.23038733 0.00000000 0.00000000 -0.49211767
46 0.00000001 0.00000001 0.00000000 0.00000000 0.00000001
47 0.00000000 0.00000000 0.31144512 0.01774664 0.00000000
48 -0.07203955 -0.23038743 0.00000000 0.00000000 -0.49211787
49 0.00000000 0.00000000 0.01774663 -0.31144533 0.00000000
50 -0.15724171 -0.51598429 0.00000000 0.00000000 -0.19298110
11 12 13 14 15
1 -0.55050694 -0.80759341 0.00000038 -0.00000004 0.00000000
2 -3.16581510 -2.23615734 0.00000035 -0.00000004 0.00000000
3 -55.99790499 86.60964304 -0.00000265 0.00000030 0.00000000
4 -3.93129446 -0.41635828 0.00000035 -0.00000004 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01910528
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108445
7 -0.00097097 0.04124740 -0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.62904352
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03570579
10 -1.22956741 0.77963400 0.00000007 -0.00000001 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42820318
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02430569
13 -13.65382592 18.17943367 -0.00000026 0.00000003 0.00000000
14 0.00605473 -0.07992007 -0.02449942 -0.00000004 0.00000000
15 -0.00000000 -0.00000000 -0.00000004 0.02828907 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00422774
17 0.00605474 -0.07992005 0.02449962 0.00000002 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00023998
19 -0.04669530 -0.02075144 0.00000012 -0.00000001 0.00000000
20 0.33869316 -1.98486247 0.46775426 0.00000048 0.00000000
21 -0.00000000 0.00000002 0.00000067 -0.54011486 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.16100500
23 0.33869322 -1.98486274 -0.46775245 -0.00000068 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00913897
25 -0.40000042 -1.47936970 0.00000098 -0.00000011 0.00000000
26 0.55050694 0.80759341 0.00000038 -0.00000004 0.00000000
27 3.16581510 2.23615734 0.00000035 -0.00000004 0.00000000
28 55.99790499 -86.60964304 -0.00000265 0.00000030 0.00000000
29 3.93129446 0.41635828 0.00000035 -0.00000004 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01910528
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00108445
32 -0.00097097 0.04124740 0.00000003 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.62904352
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03570579
35 -1.22956741 0.77963400 -0.00000007 0.00000001 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.42820318
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02430569
38 -13.65382592 18.17943367 0.00000026 -0.00000003 0.00000000
39 -0.00605473 0.07992007 -0.02449942 -0.00000004 0.00000000
40 0.00000000 0.00000000 -0.00000004 0.02828907 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00422774
42 -0.00605474 0.07992005 0.02449962 0.00000002 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00023998
44 0.04669530 0.02075144 0.00000012 -0.00000001 0.00000000
45 -0.33869316 1.98486247 0.46775426 0.00000048 0.00000000
46 0.00000000 -0.00000002 0.00000067 -0.54011486 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16100500
48 -0.33869322 1.98486274 -0.46775245 -0.00000068 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00913897
50 0.40000042 1.47936970 0.00000098 -0.00000011 0.00000000
16 17 18 19 20
1 0.00000000 -0.06884900 0.00000000 0.00000000 -0.23204337
2 0.00000000 0.55571169 0.00000000 0.00000000 -0.92353213
3 0.00000000 2.23014121 0.00000000 0.00000000 2.59744187
4 0.00000000 -0.39691852 0.00000000 0.00000000 -0.21997422
5 0.00108445 0.00000000 -0.06348511 0.00361252 0.00000000
6 -0.01910527 0.00000000 -0.00361252 -0.06348512 0.00000000
7 0.00000000 0.06975531 0.00000000 0.00000000 -0.00066425
8 -0.03570579 0.00000000 0.88028947 -0.05009143 0.00000000
9 0.62904353 0.00000000 0.05009142 0.88028950 0.00000000
10 0.00000000 -0.31764723 0.00000000 0.00000000 0.15028458
11 0.02430569 0.00000000 2.83646336 -0.16140426 0.00000000
12 -0.42820318 0.00000000 0.16140428 2.83646301 0.00000000
13 0.00000000 -1.73695270 0.00000000 0.00000000 1.67830595
14 0.00000000 -0.06775792 0.00000000 0.00000000 -0.12556314
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00023997 0.00000000 0.01502389 -0.00085491 0.00000000
17 0.00000000 -0.06775790 0.00000000 0.00000000 -0.12556313
18 -0.00422774 0.00000000 0.00085491 0.01502391 0.00000000
19 0.00000000 -0.07999068 0.00000000 0.00000000 -0.13074760
20 0.00000000 -0.40262184 0.00000000 0.00000000 -1.35128373
21 0.00000000 0.00000003 0.00000000 0.00000000 0.00000003
22 -0.00913897 0.00000000 1.35903970 -0.07733392 0.00000000
23 0.00000000 -0.40262225 0.00000000 0.00000000 -1.35128412
24 0.16100498 0.00000000 0.07733392 1.35903968 0.00000000
25 0.00000000 -1.86474442 0.00000000 0.00000000 -0.15028670
26 0.00000000 -0.06884900 0.00000000 0.00000000 -0.23204337
27 0.00000000 0.55571169 0.00000000 0.00000000 -0.92353213
28 0.00000000 2.23014121 0.00000000 0.00000000 2.59744187
29 0.00000000 -0.39691852 0.00000000 0.00000000 -0.21997422
30 0.00108445 0.00000000 0.06348511 -0.00361252 0.00000000
31 -0.01910527 0.00000000 0.00361252 0.06348512 0.00000000
32 0.00000000 -0.06975531 0.00000000 0.00000000 0.00066425
33 -0.03570579 0.00000000 -0.88028947 0.05009143 0.00000000
34 0.62904353 0.00000000 -0.05009142 -0.88028950 0.00000000
35 0.00000000 0.31764723 0.00000000 0.00000000 -0.15028458
36 0.02430569 0.00000000 -2.83646336 0.16140426 0.00000000
37 -0.42820318 0.00000000 -0.16140428 -2.83646301 0.00000000
38 0.00000000 1.73695270 0.00000000 0.00000000 -1.67830595
39 0.00000000 -0.06775792 0.00000000 0.00000000 -0.12556314
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00023997 0.00000000 0.01502389 -0.00085491 0.00000000
42 0.00000000 -0.06775790 0.00000000 0.00000000 -0.12556313
43 0.00422774 0.00000000 0.00085491 0.01502391 0.00000000
44 0.00000000 -0.07999068 0.00000000 0.00000000 -0.13074760
45 0.00000000 -0.40262184 0.00000000 0.00000000 -1.35128373
46 0.00000000 0.00000003 0.00000000 0.00000000 0.00000003
47 0.00913897 0.00000000 1.35903970 -0.07733392 0.00000000
48 0.00000000 -0.40262225 0.00000000 0.00000000 -1.35128412
49 -0.16100498 0.00000000 0.07733392 1.35903968 0.00000000
50 0.00000000 -1.86474442 0.00000000 0.00000000 -0.15028670
21 22 23 24 25
1 0.25359499 -0.00000002 -0.00000015 0.00000000 0.00000000
2 -9.61108537 0.00000037 0.00000325 0.00000000 0.00000000
3 -31.24687218 0.00000662 0.00005793 0.00000000 0.00000000
4 -2.12963616 -0.00000001 -0.00000013 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04074087 -0.00231850
6 0.00000000 0.00000000 0.00000000 -0.00231850 0.04074087
7 -0.04863572 0.00000001 0.00000005 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59541584 0.03388420
9 0.00000000 0.00000000 0.00000000 0.03388420 -0.59541582
10 -3.63779116 0.00000026 0.00000224 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17920591 -0.01019833
12 0.00000000 0.00000000 0.00000000 -0.01019833 0.17920591
13 -8.20104607 0.00000137 0.00001194 0.00000000 0.00000000
14 -0.00806294 0.00000012 0.03957429 0.00000000 0.00000000
15 0.00000000 0.04569684 -0.00000015 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.02980562 0.00169619
17 -0.00806294 -0.00000015 -0.03957453 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00169619 -0.02980561
19 -0.19251098 0.00000000 0.00000001 0.00000000 0.00000000
20 -0.02998708 -0.00000480 -1.34462878 0.00000000 0.00000000
21 0.00000000 -1.55264061 0.00000519 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16098614 -0.06606994
23 -0.02998710 0.00000419 1.34462340 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06606994 1.16098614
25 -2.48854337 -0.00000009 -0.00000075 0.00000000 0.00000000
26 -0.25359499 0.00000002 0.00000015 0.00000000 0.00000000
27 9.61108537 -0.00000037 -0.00000325 0.00000000 0.00000000
28 31.24687218 -0.00000662 -0.00005793 0.00000000 0.00000000
29 2.12963616 0.00000001 0.00000013 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04074087 -0.00231850
31 0.00000000 0.00000000 0.00000000 -0.00231850 0.04074087
32 -0.04863572 0.00000001 0.00000005 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59541584 0.03388420
34 0.00000000 0.00000000 0.00000000 0.03388420 -0.59541582
35 -3.63779116 0.00000026 0.00000224 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.17920591 -0.01019833
37 0.00000000 0.00000000 0.00000000 -0.01019833 0.17920591
38 -8.20104607 0.00000137 0.00001194 0.00000000 0.00000000
39 0.00806294 -0.00000012 -0.03957429 0.00000000 0.00000000
40 -0.00000000 -0.04569684 0.00000015 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.02980562 -0.00169619
42 0.00806294 0.00000015 0.03957453 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00169619 0.02980561
44 0.19251098 -0.00000000 -0.00000001 0.00000000 0.00000000
45 0.02998708 0.00000480 1.34462878 0.00000000 0.00000000
46 -0.00000000 1.55264061 -0.00000519 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16098614 0.06606994
48 0.02998710 -0.00000419 -1.34462340 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.06606994 -1.16098614
50 2.48854337 0.00000009 0.00000075 0.00000000 0.00000000
26 27 28 29 30
1 0.19603018 0.41617788 0.00000000 0.00000000 -1.38380836
2 -6.09931321 -2.18172076 0.00000000 0.00000000 -28.53937165
3 -76.38677033 -1.25396973 0.00000000 0.00000000 -36.66763153
4 0.11009653 0.19145022 0.00000000 0.00000000 -1.08847757
5 0.00000000 0.00000000 -0.06277364 -0.00356404 0.00000000
6 0.00000000 0.00000000 -0.00356404 0.06277362 0.00000000
7 -0.07281919 -0.07001291 0.00000000 0.00000000 -0.08534940
8 0.00000000 0.00000000 3.69642050 0.20986796 0.00000000
9 0.00000000 0.00000000 0.20986797 -3.69642044 0.00000000
10 -3.70031399 2.18568232 0.00000000 0.00000000 -13.20062689
11 0.00000000 0.00000000 2.00405270 0.11378209 0.00000000
12 0.00000000 0.00000000 0.11378209 -2.00405262 0.00000000
13 -15.72011973 1.50612278 0.00000000 0.00000000 -8.52703053
14 0.18876648 0.05319545 0.00000000 0.00000000 0.04075464
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 0.08437454 0.00479045 0.00000000
17 0.18876644 0.05319546 0.00000000 0.00000000 0.04075466
18 0.00000000 0.00000000 0.00479045 -0.08437453 0.00000000
19 -0.02060342 0.12724374 0.00000000 0.00000000 -0.36998176
20 3.91831763 0.18530384 0.00000000 0.00000000 1.79159755
21 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 1.85630589 0.10539362 0.00000000
23 3.91831936 0.18530383 0.00000000 0.00000000 1.79159751
24 0.00000000 0.00000000 0.10539362 -1.85630586 0.00000000
25 0.88568781 2.47183538 0.00000000 0.00000000 -2.04271351
26 -0.19603018 0.41617788 0.00000000 0.00000000 1.38380836
27 6.09931321 -2.18172076 0.00000000 0.00000000 28.53937165
28 76.38677033 -1.25396973 0.00000000 0.00000000 36.66763153
29 -0.11009653 0.19145022 0.00000000 0.00000000 1.08847757
30 0.00000000 0.00000000 0.06277364 0.00356404 0.00000000
31 0.00000000 0.00000000 0.00356404 -0.06277362 0.00000000
32 -0.07281919 0.07001291 0.00000000 0.00000000 -0.08534940
33 0.00000000 0.00000000 -3.69642050 -0.20986796 0.00000000
34 0.00000000 0.00000000 -0.20986797 3.69642044 0.00000000
35 -3.70031399 -2.18568232 0.00000000 0.00000000 -13.20062689
36 0.00000000 0.00000000 -2.00405270 -0.11378209 0.00000000
37 0.00000000 0.00000000 -0.11378209 2.00405262 0.00000000
38 -15.72011973 -1.50612278 0.00000000 0.00000000 -8.52703053
39 -0.18876648 0.05319545 0.00000000 0.00000000 -0.04075464
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.08437454 0.00479045 0.00000000
42 -0.18876644 0.05319546 0.00000000 0.00000000 -0.04075466
43 0.00000000 0.00000000 0.00479045 -0.08437453 0.00000000
44 0.02060342 0.12724374 0.00000000 0.00000000 0.36998176
45 -3.91831763 0.18530384 0.00000000 0.00000000 -1.79159755
46 0.00000011 0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 1.85630589 0.10539362 0.00000000
48 -3.91831936 0.18530383 0.00000000 0.00000000 -1.79159751
49 0.00000000 0.00000000 0.10539362 -1.85630586 0.00000000
50 -0.88568781 2.47183538 0.00000000 0.00000000 2.04271351
31 32 33 34 35
1 6.58209557 -5.47267842 0.00000000 0.00000000 0.00000046
2 -2.12350878 21.15843579 0.00000000 0.00000000 -0.00000017
3 -2.50368202 48.27813149 0.00000000 0.00000000 -0.00000017
4 0.20650279 -0.43152958 0.00000000 0.00000000 0.00000001
5 0.00000000 0.00000000 0.63171994 0.03577756 0.00000000
6 0.00000000 0.00000000 0.03577756 -0.63171994 0.00000000
7 -0.00641100 0.55586506 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 -0.47278784 -0.02677642 0.00000000
9 0.00000000 0.00000000 -0.02677642 0.47278785 0.00000000
10 -0.43531709 9.23087695 0.00000000 0.00000000 -0.00000002
11 0.00000000 0.00000000 0.16668600 0.00944029 0.00000000
12 0.00000000 0.00000000 0.00944029 -0.16668600 0.00000000
13 -0.75731993 9.46888796 0.00000000 0.00000000 -0.00000004
14 0.53192512 -0.66022790 0.00000000 0.00000000 0.59165055
15 -0.00000001 0.00000000 0.00000000 0.00000000 0.00000196
16 0.00000000 0.00000000 0.33169420 0.01878555 0.00000000
17 0.53192520 -0.66022794 0.00000000 0.00000000 -0.59165047
18 0.00000000 0.00000000 0.01878555 -0.33169420 0.00000000
19 0.87820470 0.26215140 0.00000000 0.00000000 0.00000006
20 1.57367685 -4.20068786 0.00000000 0.00000000 -0.21764647
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000072
22 0.00000000 0.00000000 -0.16398820 -0.00928750 0.00000000
23 1.57367684 -4.20068783 0.00000000 0.00000000 0.21764670
24 0.00000000 0.00000000 -0.00928750 0.16398821 0.00000000
25 0.78619596 -1.35789673 0.00000000 0.00000000 0.00000007
26 6.58209557 5.47267842 0.00000000 0.00000000 0.00000046
27 -2.12350878 -21.15843579 0.00000000 0.00000000 -0.00000017
28 -2.50368202 -48.27813149 0.00000000 0.00000000 -0.00000017
29 0.20650279 0.43152958 0.00000000 0.00000000 0.00000001
30 0.00000000 0.00000000 0.63171994 0.03577756 0.00000000
31 0.00000000 0.00000000 0.03577756 -0.63171994 0.00000000
32 0.00641100 0.55586506 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.47278784 -0.02677642 0.00000000
34 0.00000000 0.00000000 -0.02677642 0.47278785 0.00000000
35 0.43531709 9.23087695 0.00000000 0.00000000 0.00000002
36 0.00000000 0.00000000 0.16668600 0.00944029 0.00000000
37 0.00000000 0.00000000 0.00944029 -0.16668600 0.00000000
38 0.75731993 9.46888796 0.00000000 0.00000000 0.00000004
39 0.53192512 0.66022790 0.00000000 0.00000000 0.59165055
40 -0.00000001 -0.00000000 0.00000000 0.00000000 0.00000196
41 0.00000000 0.00000000 -0.33169420 -0.01878555 0.00000000
42 0.53192520 0.66022794 0.00000000 0.00000000 -0.59165047
43 0.00000000 0.00000000 -0.01878555 0.33169420 0.00000000
44 0.87820470 -0.26215140 0.00000000 0.00000000 0.00000006
45 1.57367685 4.20068786 0.00000000 0.00000000 -0.21764647
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000072
47 0.00000000 0.00000000 0.16398820 0.00928750 0.00000000
48 1.57367684 4.20068783 0.00000000 0.00000000 0.21764670
49 0.00000000 0.00000000 0.00928750 -0.16398821 0.00000000
50 0.78619596 1.35789673 0.00000000 0.00000000 0.00000007
36 37 38 39 40
1 -0.00000005 -0.12503341 0.00000012 0.00000001 0.00000000
2 0.00000002 1.89542685 -0.00000126 -0.00000014 0.00000000
3 0.00000002 0.64630403 -0.00000214 -0.00000024 0.00000000
4 -0.00000000 -0.08747831 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69181501
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.03906181
7 0.00000000 1.00102713 -0.00000002 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47623344
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02688947
10 0.00000000 -2.16635254 -0.00000056 -0.00000006 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11409963
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644238
13 0.00000000 -0.73220398 -0.00000044 -0.00000005 0.00000000
14 0.00000169 -0.06728930 0.82021264 -0.00000360 0.00000000
15 -0.68317919 0.00000000 0.00000416 0.94709992 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61290203
17 -0.00000170 -0.06728930 -0.82021256 0.00000361 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.03460616
19 -0.00000001 -0.52144914 -0.00000002 -0.00000000 0.00000000
20 -0.00000064 -0.14163959 -0.46395914 0.00000206 0.00000000
21 0.25131706 -0.00000000 -0.00000235 -0.53573368 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37289947
23 0.00000061 -0.14163959 0.46395951 -0.00000202 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.02105495
25 -0.00000001 -1.58710759 0.00000002 0.00000000 0.00000000
26 -0.00000005 -0.12503341 -0.00000012 -0.00000001 0.00000000
27 0.00000002 1.89542685 0.00000126 0.00000014 0.00000000
28 0.00000002 0.64630403 0.00000214 0.00000024 0.00000000
29 -0.00000000 -0.08747831 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69181501
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.03906181
32 -0.00000000 -1.00102713 -0.00000002 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47623344
34 0.00000000 0.00000000 0.00000000 0.00000000 0.02688947
35 -0.00000000 2.16635254 -0.00000056 -0.00000006 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11409963
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00644238
38 -0.00000000 0.73220398 -0.00000044 -0.00000005 0.00000000
39 0.00000169 -0.06728930 -0.82021264 0.00000360 0.00000000
40 -0.68317919 0.00000000 -0.00000416 -0.94709992 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61290203
42 -0.00000170 -0.06728930 0.82021256 -0.00000361 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.03460616
44 -0.00000001 -0.52144914 0.00000002 0.00000000 0.00000000
45 -0.00000064 -0.14163959 0.46395914 -0.00000206 0.00000000
46 0.25131706 -0.00000000 0.00000235 0.53573368 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37289947
48 0.00000061 -0.14163959 -0.46395951 0.00000202 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.02105495
50 -0.00000001 -1.58710759 -0.00000002 -0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.96078083 -4.74332816
2 0.00000000 0.00000000 0.00000000 -20.03313640 3.97714876
3 0.00000000 0.00000000 0.00000000 -10.58371295 2.00527532
4 0.00000000 0.00000000 0.00000000 -0.74828429 -0.16352519
5 -0.03906181 0.61118749 0.03464449 0.00000000 0.00000000
6 0.69181501 0.03464449 -0.61118750 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.28110492 -0.09635022
8 0.02688947 -3.28223608 -0.18604996 0.00000000 0.00000000
9 -0.47623345 -0.18604996 3.28223613 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98210699 0.65886202
11 -0.00644238 -0.75736455 -0.04293038 0.00000000 0.00000000
12 0.11409963 -0.04293038 0.75736455 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87408956 0.38735262
14 0.00000000 0.00000000 0.00000000 0.00412714 -1.76859653
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.03460616 -0.99991109 -0.05667887 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00412716 -1.76859653
18 -0.61290202 -0.05667887 0.99991108 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63586828 -1.28133461
20 0.00000000 0.00000000 0.00000000 0.25579337 -1.40179376
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.02105495 -1.02868263 -0.05830975 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25579336 -1.40179375
24 0.37289947 -0.05830975 1.02868264 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77509814 -0.89821520
26 0.00000000 0.00000000 0.00000000 3.96078083 -4.74332816
27 0.00000000 0.00000000 0.00000000 20.03313640 3.97714876
28 0.00000000 0.00000000 0.00000000 10.58371295 2.00527532
29 0.00000000 0.00000000 0.00000000 0.74828429 -0.16352519
30 -0.03906181 -0.61118749 -0.03464449 0.00000000 0.00000000
31 0.69181501 -0.03464449 0.61118750 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.28110492 0.09635022
33 0.02688947 3.28223608 0.18604996 0.00000000 0.00000000
34 -0.47623345 0.18604996 -3.28223613 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98210699 -0.65886202
36 -0.00644238 0.75736455 0.04293038 0.00000000 0.00000000
37 0.11409963 0.04293038 -0.75736455 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87408956 -0.38735262
39 0.00000000 0.00000000 0.00000000 -0.00412714 -1.76859653
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.03460616 -0.99991109 -0.05667887 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00412716 -1.76859653
43 0.61290202 -0.05667887 0.99991108 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63586828 -1.28133461
45 0.00000000 0.00000000 0.00000000 -0.25579337 -1.40179376
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 0.02105495 -1.02868263 -0.05830975 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25579336 -1.40179375
49 -0.37289947 -0.05830975 1.02868264 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77509814 -0.89821520
46 47 48 49 50
1 0.00000000 0.00000000 2.58529132 -5.98780024 14.50938898
2 0.00000000 0.00000000 -19.21090923 0.28131126 9.67700433
3 0.00000000 0.00000000 -31.54203830 0.34523192 -4.43427672
4 0.00000000 0.00000000 0.35815375 -0.03977339 0.65494150
5 1.11509461 -0.06291642 0.00000000 0.00000000 0.00000000
6 0.06291642 1.11509460 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41881120 -0.19693425 3.00405666
8 -0.09216435 0.00520014 0.00000000 0.00000000 0.00000000
9 -0.00520014 -0.09216433 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.36532885 1.12977239 6.07045439
11 -0.47756555 0.02694544 0.00000000 0.00000000 0.00000000
12 -0.02694544 -0.47756554 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.05686529 0.03326772 -0.26123913
14 0.00000000 0.00000000 1.77799857 -0.51675073 0.84996095
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 1.30490997 -0.07362628 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77799858 -0.51675074 0.84996096
18 0.07362628 1.30490999 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.60288623 1.21257218 3.61789012
20 0.00000000 0.00000000 3.29795901 -0.22286684 1.02580575
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.30981120 0.01748032 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.29795899 -0.22286684 1.02580574
24 -0.01748032 -0.30981119 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35012801 0.10252376 1.86752926
26 0.00000000 0.00000000 -2.58529132 -5.98780024 -14.50938898
27 0.00000000 0.00000000 19.21090923 0.28131126 -9.67700433
28 0.00000000 0.00000000 31.54203830 0.34523192 4.43427672
29 0.00000000 0.00000000 -0.35815375 -0.03977339 -0.65494150
30 -1.11509461 0.06291642 0.00000000 0.00000000 0.00000000
31 -0.06291642 -1.11509460 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41881120 0.19693425 3.00405666
33 0.09216435 -0.00520014 0.00000000 0.00000000 0.00000000
34 0.00520014 0.09216433 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.36532885 -1.12977239 6.07045439
36 0.47756555 -0.02694544 0.00000000 0.00000000 0.00000000
37 0.02694544 0.47756554 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.05686529 -0.03326772 -0.26123913
39 0.00000000 0.00000000 -1.77799857 -0.51675073 -0.84996095
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 1.30490997 -0.07362628 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77799858 -0.51675074 -0.84996096
43 0.07362628 1.30490999 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.60288623 1.21257218 -3.61789012
45 0.00000000 0.00000000 -3.29795901 -0.22286684 -1.02580575
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
47 -0.30981120 0.01748032 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.29795899 -0.22286684 -1.02580574
49 -0.01748032 -0.30981119 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35012801 0.10252376 -1.86752926
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.59873957
2 -0.08131062
3 -0.03030287
4 0.02922185
5 0.02922200
6 0.02961089
7 0.13055458
8 0.16725764
9 0.16725772
10 0.19427688
11 0.23744657
12 0.34996241
13 0.54271140
14 0.54271551
15 0.57910670
16 0.57910678
17 0.58258060
18 0.65482059
19 0.65482071
20 0.73030279
21 0.78985962
22 0.82291902
23 0.82292174
24 0.83524507
25 0.83524521
26 0.98760044
27 1.44699965
28 1.57773480
29 1.57773489
30 1.97704134
31 2.44100593
32 2.60178374
33 2.99831062
34 2.99831067
35 3.06191595
36 3.06191813
37 3.68534906
38 3.86845218
39 3.86845415
40 3.87433807
41 3.87433811
42 3.97260882
43 3.97260889
44 4.60624768
45 4.99314170
46 5.15676629
47 5.15676632
48 5.18542305
49 5.39764911
50 9.30454221
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7500328127 au
GIC Ensemble energy: -0.6276188933 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3478166182 au
Kinetic energy state 2: 0.7445625124 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.9001885350 au
Potential energy state 2: -1.8236915927 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4431361854 au
Hartree energy state 2: 0.6133526872 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6723353978 au
Exchange energy state 2: -0.2735711172 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0635932121 au
Correlation energy state 2: -0.0463226547 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0631936969 au
c ensemble derivative state 1: -0.0032540886 au
xc ensemble derivative state 1: 0.0599396082 au
x ensemble derivative state 2: -0.0698456649 au
c ensemble derivative state 2: 0.0035966243 au
xc ensemble derivative state 2: -0.0662490407 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0709390188 au
Individual energy state 2: -0.1376334914 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9333055273 au
x energy contribution : 0.3987642806 au
c energy contribution : 0.0172705573 au
xc energy contribution : 0.4160348379 au
x ensemble derivative : -0.1330393618 au
c ensemble derivative : 0.0068507129 au
xc ensemble derivative : -0.1261886489 au
-------------------------------------------------
Excitation energy 1 -> 2: 25.3965369787 eV
x energy contribution : 10.8509287697 eV
c energy contribution : 0.4699558022 eV
xc energy contribution : 11.3208845719 eV
x ensemble derivative : -3.6201854295 eV
c ensemble derivative : 0.1864173928 eV
xc ensemble derivative : -3.4337680367 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 119.785 seconds
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