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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.425.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 0.57500000
2 0.42500000
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 0.014860 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.886692 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.425 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 | 13.9549615053 | -0.7541627133 | -0.0695010613 | 0.149093 | 2.000010 |
| 2 | -0.7715598476 | -0.4059805353 | -0.0529223235 | 0.050124 | 2.000000 |
| 3 | -0.7967579605 | -0.4786295141 | -0.0577333024 | 0.008436 | 2.000000 |
| 4 | -0.7971864504 | -0.4851785772 | -0.0581938085 | 0.000900 | 2.000000 |
| 5 | -0.7971963220 | -0.4867127808 | -0.0582932104 | 0.000020 | 2.000000 |
| 6 | -0.7971963408 | -0.4867934298 | -0.0582990852 | 0.000012 | 2.000000 |
| 7 | -0.7971963426 | -0.4867734749 | -0.0582979078 | 0.000001 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9155740849 au
Kinetic energy: 1.0585657142 au
Potential energy: -2.9741397990 au
-------------------------------------------------
Two-electron energy: 0.4040920280 au
Coulomb energy: 0.9491634107 au
Exchange energy: -0.4867734749 au
Correlation energy: -0.0582979078 au
-------------------------------------------------
Electronic energy: -1.5114820569 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7971963426 au
-------------------------------------------------
KS HOMO energy: -15.818218 eV
KS LUMO energy: -2.039926 eV
KS HOMO-LUMO gap: 13.778292 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.92110712 0.43069671 0.20375570 0.26842318 0.00000000
2 0.29111964 0.20399857 0.05877960 -0.33619724 0.00000000
3 0.08575782 -1.18063591 0.21032908 -2.18899738 0.00000000
4 -0.00116977 1.50483451 -0.58544726 -5.44243794 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538
7 0.01656939 -0.01365677 0.00665969 -0.01041946 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157
10 0.02411393 -0.08188022 0.02448744 -0.19792209 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48075306
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02733553
13 0.00447538 -0.55798633 0.18420248 -0.99827848 0.00000000
14 0.00056324 0.00000357 -0.00604852 -0.00574434 0.00000000
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00355818
17 0.00056324 0.00000357 -0.00604853 -0.00574434 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020232
19 0.00358041 -0.00638892 -0.00460535 -0.01706190 0.00000000
20 -0.00025395 0.00550549 -0.05146179 -0.07722706 0.00000000
21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01129274
23 -0.00025399 0.00550531 -0.05146173 -0.07722715 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00064210
25 0.00578427 -0.01484125 -0.02373663 -0.16668343 0.00000000
26 0.92110712 -0.43069671 0.20375570 -0.26842318 0.00000000
27 0.29111964 -0.20399857 0.05877960 0.33619724 0.00000000
28 0.08575782 1.18063591 0.21032908 2.18899738 0.00000000
29 -0.00116977 -1.50483451 -0.58544726 5.44243794 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01979213
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112538
32 -0.01656939 -0.01365677 -0.00665969 -0.01041946 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.04663347
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265157
35 -0.02411393 -0.08188022 -0.02448744 -0.19792209 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48075306
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02733553
38 -0.00447538 -0.55798633 -0.18420248 -0.99827848 0.00000000
39 0.00056324 -0.00000357 -0.00604852 0.00574434 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00355818
42 0.00056324 -0.00000357 -0.00604853 0.00574434 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00020232
44 0.00358041 0.00638892 -0.00460535 0.01706190 0.00000000
45 -0.00025395 -0.00550549 -0.05146179 0.07722706 0.00000000
46 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.01129274
48 -0.00025399 -0.00550531 -0.05146173 0.07722715 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064210
50 0.00578427 0.01484125 -0.02373663 0.16668343 0.00000000
6 7 8 9 10
1 0.00000000 -0.50892227 0.00000000 0.00000000 0.57845791
2 0.00000000 -0.25098907 0.00000000 0.00000000 0.94031316
3 0.00000000 1.99324885 0.00000000 0.00000000 -1.52265197
4 0.00000000 -0.73645754 0.00000000 0.00000000 0.20843680
5 0.00112538 0.00000000 -0.01083329 0.00061739 0.00000000
6 -0.01979214 0.00000000 -0.00061739 -0.01083330 0.00000000
7 0.00000000 0.00065088 0.00000000 0.00000000 0.00640397
8 0.00265157 0.00000000 0.31742421 -0.01809011 0.00000000
9 -0.04663346 0.00000000 0.01809011 0.31742434 0.00000000
10 0.00000000 -0.16328419 0.00000000 0.00000000 -0.07271224
11 0.02733553 0.00000000 2.89482485 -0.16497701 0.00000000
12 -0.48075307 0.00000000 0.16497699 2.89482519 0.00000000
13 0.00000000 -1.28680474 0.00000000 0.00000000 -2.01559364
14 0.00000000 -0.03006279 0.00000000 0.00000000 0.04216357
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00020232 0.00000000 -0.00059465 0.00003389 0.00000000
17 0.00000000 -0.03006278 0.00000000 0.00000000 0.04216355
18 -0.00355818 0.00000000 -0.00003389 -0.00059465 0.00000000
19 0.00000000 -0.03778496 0.00000000 0.00000000 0.05755271
20 0.00000000 -0.22908031 0.00000000 0.00000000 0.49939264
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
22 -0.00064210 0.00000000 0.31662611 -0.01804463 0.00000000
23 0.00000000 -0.22908039 0.00000000 0.00000000 0.49939282
24 0.01129276 0.00000000 0.01804462 0.31662628 0.00000000
25 0.00000000 -0.52307828 0.00000000 0.00000000 0.19911994
26 0.00000000 -0.50892227 0.00000000 0.00000000 0.57845791
27 0.00000000 -0.25098907 0.00000000 0.00000000 0.94031316
28 0.00000000 1.99324885 0.00000000 0.00000000 -1.52265198
29 0.00000000 -0.73645754 0.00000000 0.00000000 0.20843680
30 0.00112538 0.00000000 0.01083329 -0.00061739 0.00000000
31 -0.01979214 0.00000000 0.00061739 0.01083330 0.00000000
32 0.00000000 -0.00065088 0.00000000 0.00000000 -0.00640397
33 0.00265157 0.00000000 -0.31742421 0.01809011 0.00000000
34 -0.04663346 0.00000000 -0.01809011 -0.31742434 0.00000000
35 0.00000000 0.16328419 0.00000000 0.00000000 0.07271224
36 0.02733553 0.00000000 -2.89482485 0.16497701 0.00000000
37 -0.48075307 0.00000000 -0.16497699 -2.89482519 0.00000000
38 0.00000000 1.28680474 0.00000000 0.00000000 2.01559364
39 0.00000000 -0.03006279 0.00000000 0.00000000 0.04216357
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00020232 0.00000000 -0.00059465 0.00003389 0.00000000
42 0.00000000 -0.03006278 0.00000000 0.00000000 0.04216355
43 0.00355818 0.00000000 -0.00003389 -0.00059465 0.00000000
44 0.00000000 -0.03778496 0.00000000 0.00000000 0.05755271
45 0.00000000 -0.22908031 0.00000000 0.00000000 0.49939264
46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
47 0.00064210 0.00000000 0.31662611 -0.01804463 0.00000000
48 0.00000000 -0.22908039 0.00000000 0.00000000 0.49939282
49 -0.01129276 0.00000000 0.01804462 0.31662628 0.00000000
50 0.00000000 -0.52307828 0.00000000 0.00000000 0.19911994
11 12 13 14 15
1 0.53688839 0.81832350 -0.00000031 -0.00000004 0.06866345
2 3.16270244 2.30352936 -0.00000032 -0.00000004 -0.57497131
3 57.70661545 -85.69572975 0.00000230 0.00000026 -2.20888818
4 3.88072041 0.47260764 -0.00000030 -0.00000003 0.39316753
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00179884 -0.04135125 0.00000002 0.00000000 -0.06953664
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.25457494 -0.76065119 -0.00000006 -0.00000001 0.32587308
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 14.01233674 -17.94782180 0.00000028 0.00000003 1.74544272
14 -0.00743647 0.08048179 0.02509267 0.00000054 0.06731376
15 0.00000000 0.00000000 -0.00000064 0.02897432 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00743647 0.08048178 -0.02509284 -0.00000056 0.06731374
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.04724822 0.02220806 -0.00000010 -0.00000001 0.07991773
20 -0.37162103 1.99280213 -0.46797216 -0.00001043 0.39481110
21 0.00000000 -0.00000001 0.00001194 -0.54036667 -0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.37162110 1.99280234 0.46797056 0.00001025 0.39481144
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.38410083 1.49750361 -0.00000083 -0.00000010 1.87153095
26 -0.53688839 -0.81832350 -0.00000031 -0.00000004 0.06866345
27 -3.16270244 -2.30352936 -0.00000032 -0.00000004 -0.57497131
28 -57.70661545 85.69572975 0.00000230 0.00000026 -2.20888818
29 -3.88072041 -0.47260764 -0.00000030 -0.00000003 0.39316753
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00179884 -0.04135125 -0.00000002 -0.00000000 0.06953664
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.25457494 -0.76065119 0.00000006 0.00000001 -0.32587308
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 14.01233674 -17.94782180 -0.00000028 -0.00000003 -1.74544272
39 0.00743647 -0.08048179 0.02509267 0.00000054 0.06731376
40 -0.00000000 -0.00000000 -0.00000064 0.02897432 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00743647 -0.08048178 -0.02509284 -0.00000056 0.06731374
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.04724822 -0.02220806 -0.00000010 -0.00000001 0.07991773
45 0.37162103 -1.99280213 -0.46797216 -0.00001043 0.39481110
46 -0.00000000 0.00000001 0.00001194 -0.54036667 -0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.37162110 -1.99280234 0.46797056 0.00001025 0.39481144
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.38410083 -1.49750361 -0.00000083 -0.00000010 1.87153095
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.24128397
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.91074918
3 0.00000000 0.00000000 0.00000000 0.00000000 2.60660920
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22108595
5 0.02047656 0.00116046 -0.06341420 -0.00360606 0.00000000
6 0.00116046 -0.02047655 -0.00360605 0.06341420 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031460
8 -0.62939895 -0.03566967 0.88966207 0.05059073 0.00000000
9 -0.03566967 0.62939896 0.05059073 -0.88966212 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14936301
11 0.42529032 0.02410231 2.83040614 0.16095132 0.00000000
12 0.02410231 -0.42529031 0.16095134 -2.83040586 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.66386699
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.12645972
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00476566 0.00027008 0.01502506 0.00085440 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.12645970
18 0.00027008 -0.00476566 0.00085440 -0.01502507 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13260745
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.35472939
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
22 -0.16332382 -0.00925598 1.36327438 0.07752274 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.35472975
24 -0.00925598 0.16332380 0.07752274 -1.36327438 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.16171239
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.24128397
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.91074918
28 0.00000000 0.00000000 0.00000000 0.00000000 2.60660920
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22108595
30 0.02047656 0.00116046 0.06341420 0.00360606 0.00000000
31 0.00116046 -0.02047655 0.00360605 -0.06341420 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00031460
33 -0.62939895 -0.03566967 -0.88966207 -0.05059073 0.00000000
34 -0.03566967 0.62939896 -0.05059073 0.88966212 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14936301
36 0.42529032 0.02410231 -2.83040614 -0.16095132 0.00000000
37 0.02410231 -0.42529031 -0.16095134 2.83040586 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.66386699
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.12645972
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00476566 -0.00027008 0.01502506 0.00085440 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.12645970
43 -0.00027008 0.00476566 0.00085440 -0.01502507 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.13260745
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.35472939
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
47 0.16332382 0.00925598 1.36327438 0.07752274 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.35472975
49 0.00925598 -0.16332380 0.07752274 -1.36327438 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.16171239
21 22 23 24 25
1 0.24994467 -0.00000001 0.00000009 0.00000000 0.00000000
2 -9.69999146 0.00000023 -0.00000201 0.00000000 0.00000000
3 -32.15059951 0.00000522 -0.00004565 0.00000000 0.00000000
4 -2.11484338 -0.00000003 0.00000024 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04103222 0.00233412
6 0.00000000 0.00000000 0.00000000 -0.00233412 -0.04103222
7 -0.04937634 0.00000000 -0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59685224 -0.03395203
9 0.00000000 0.00000000 0.00000000 0.03395203 0.59685223
10 -3.69893121 0.00000018 -0.00000158 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17932726 0.01020106
12 0.00000000 0.00000000 0.00000000 -0.01020106 -0.17932726
13 -8.38018414 0.00000106 -0.00000929 0.00000000 0.00000000
14 -0.00629216 -0.00000058 -0.03998066 0.00000000 0.00000000
15 0.00000000 0.04616595 -0.00000066 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03018297 -0.00171696
17 -0.00629217 0.00000056 0.03998086 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00171696 0.03018297
19 -0.19294983 -0.00000000 0.00000001 0.00000000 0.00000000
20 0.02012230 0.00001886 1.34485801 0.00000000 0.00000000
21 0.00000001 -1.55290578 0.00002207 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16092844 0.06603959
23 0.02012212 -0.00001937 -1.34485355 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06603959 -1.16092845
25 -2.47799350 -0.00000009 0.00000079 0.00000000 0.00000000
26 -0.24994467 0.00000001 -0.00000009 0.00000000 0.00000000
27 9.69999146 -0.00000023 0.00000201 0.00000000 0.00000000
28 32.15059951 -0.00000522 0.00004565 0.00000000 0.00000000
29 2.11484338 0.00000003 -0.00000024 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04103222 0.00233412
31 0.00000000 0.00000000 0.00000000 -0.00233412 -0.04103222
32 -0.04937634 0.00000000 -0.00000003 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59685224 -0.03395203
34 0.00000000 0.00000000 0.00000000 0.03395203 0.59685223
35 -3.69893121 0.00000018 -0.00000158 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.17932726 0.01020106
37 0.00000000 0.00000000 0.00000000 -0.01020106 -0.17932726
38 -8.38018414 0.00000106 -0.00000929 0.00000000 0.00000000
39 0.00629216 0.00000058 0.03998066 0.00000000 0.00000000
40 -0.00000000 -0.04616595 0.00000066 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03018297 0.00171696
42 0.00629217 -0.00000056 -0.03998086 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00171696 -0.03018297
44 0.19294983 0.00000000 -0.00000001 0.00000000 0.00000000
45 -0.02012230 -0.00001886 -1.34485801 0.00000000 0.00000000
46 -0.00000001 1.55290578 -0.00002207 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16092844 -0.06603959
48 -0.02012212 0.00001937 1.34485355 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.06603959 1.16092845
50 2.47799350 0.00000009 -0.00000079 0.00000000 0.00000000
26 27 28 29 30
1 -0.20201028 0.41797518 0.00000000 0.00000000 1.36969224
2 6.03542500 -2.18162204 0.00000000 0.00000000 28.61562078
3 75.86609012 -1.24619943 0.00000000 0.00000000 36.77913627
4 -0.13025267 0.19028937 0.00000000 0.00000000 1.08332413
5 0.00000000 0.00000000 0.06424102 -0.00364254 0.00000000
6 0.00000000 0.00000000 0.00364254 0.06424101 0.00000000
7 0.07291094 -0.07177631 0.00000000 0.00000000 0.08638941
8 0.00000000 0.00000000 -3.69813900 0.20968890 0.00000000
9 0.00000000 0.00000000 -0.20968890 -3.69813895 0.00000000
10 3.67090025 2.18881432 0.00000000 0.00000000 13.23652477
11 0.00000000 0.00000000 -1.99739581 0.11325473 0.00000000
12 0.00000000 0.00000000 -0.11325473 -1.99739573 0.00000000
13 15.59273908 1.50126531 0.00000000 0.00000000 8.54510155
14 -0.18970060 0.05304383 0.00000000 0.00000000 -0.04283284
15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.08464591 0.00479952 0.00000000
17 -0.18970057 0.05304383 0.00000000 0.00000000 -0.04283286
18 0.00000000 0.00000000 -0.00479952 -0.08464590 0.00000000
19 0.01882244 0.12696253 0.00000000 0.00000000 0.37241630
20 -3.91971015 0.18326223 0.00000000 0.00000000 -1.80720361
21 0.00000010 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 -1.85369580 0.10510677 0.00000000
23 -3.91971159 0.18326223 0.00000000 0.00000000 -1.80720358
24 0.00000000 0.00000000 -0.10510677 -1.85369577 0.00000000
25 -0.91242702 2.46687336 0.00000000 0.00000000 2.03388550
26 0.20201028 0.41797518 0.00000000 0.00000000 -1.36969224
27 -6.03542500 -2.18162204 0.00000000 0.00000000 -28.61562078
28 -75.86609012 -1.24619943 0.00000000 0.00000000 -36.77913627
29 0.13025267 0.19028937 0.00000000 0.00000000 -1.08332413
30 0.00000000 0.00000000 -0.06424102 0.00364254 0.00000000
31 0.00000000 0.00000000 -0.00364254 -0.06424101 0.00000000
32 0.07291094 0.07177631 0.00000000 0.00000000 0.08638941
33 0.00000000 0.00000000 3.69813900 -0.20968890 0.00000000
34 0.00000000 0.00000000 0.20968890 3.69813895 0.00000000
35 3.67090025 -2.18881432 0.00000000 0.00000000 13.23652477
36 0.00000000 0.00000000 1.99739581 -0.11325473 0.00000000
37 0.00000000 0.00000000 0.11325473 1.99739573 0.00000000
38 15.59273908 -1.50126531 0.00000000 0.00000000 8.54510155
39 0.18970060 0.05304383 0.00000000 0.00000000 0.04283284
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 -0.08464591 0.00479952 0.00000000
42 0.18970057 0.05304383 0.00000000 0.00000000 0.04283286
43 0.00000000 0.00000000 -0.00479952 -0.08464590 0.00000000
44 -0.01882244 0.12696253 0.00000000 0.00000000 -0.37241630
45 3.91971015 0.18326223 0.00000000 0.00000000 1.80720361
46 -0.00000010 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -1.85369580 0.10510677 0.00000000
48 3.91971159 0.18326223 0.00000000 0.00000000 1.80720358
49 0.00000000 0.00000000 -0.10510677 -1.85369577 0.00000000
50 0.91242702 2.46687336 0.00000000 0.00000000 -2.03388550
31 32 33 34 35
1 -6.59330324 -5.48311449 0.00000000 0.00000000 0.00000050
2 2.13727050 21.08720363 0.00000000 0.00000000 -0.00000020
3 2.50270625 48.08657442 0.00000000 0.00000000 -0.00000019
4 -0.20637876 -0.43340200 0.00000000 0.00000000 0.00000002
5 0.00000000 0.00000000 0.63168327 -0.03570571 0.00000000
6 0.00000000 0.00000000 0.03570571 0.63168327 0.00000000
7 0.00777918 0.55717936 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 -0.47150640 0.02665176 0.00000000
9 0.00000000 0.00000000 -0.02665176 -0.47150641 0.00000000
10 0.43198628 9.19237992 0.00000000 0.00000000 -0.00000002
11 0.00000000 0.00000000 0.16602586 -0.00938456 0.00000000
12 0.00000000 0.00000000 0.00938456 0.16602586 0.00000000
13 0.75425659 9.42722048 0.00000000 0.00000000 -0.00000004
14 -0.53563293 -0.66325835 0.00000000 0.00000000 0.59162570
15 0.00000001 0.00000000 0.00000000 0.00000000 -0.00002687
16 0.00000000 0.00000000 0.33169614 -0.01874903 0.00000000
17 -0.53563301 -0.66325839 0.00000000 0.00000000 -0.59162560
18 0.00000000 0.00000000 0.01874903 0.33169614 0.00000000
19 -0.88183847 0.25983391 0.00000000 0.00000000 0.00000007
20 -1.57368886 -4.19200067 0.00000000 0.00000000 -0.21717734
21 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000986
22 0.00000000 0.00000000 -0.16348933 0.00924119 0.00000000
23 -1.57368884 -4.19200064 0.00000000 0.00000000 0.21717758
24 0.00000000 0.00000000 -0.00924119 -0.16348933 0.00000000
25 -0.79008055 -1.36286951 0.00000000 0.00000000 0.00000008
26 -6.59330324 5.48311449 0.00000000 0.00000000 0.00000050
27 2.13727050 -21.08720363 0.00000000 0.00000000 -0.00000020
28 2.50270625 -48.08657442 0.00000000 0.00000000 -0.00000019
29 -0.20637876 0.43340200 0.00000000 0.00000000 0.00000002
30 0.00000000 0.00000000 0.63168327 -0.03570571 0.00000000
31 0.00000000 0.00000000 0.03570571 0.63168327 0.00000000
32 -0.00777918 0.55717936 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.47150640 0.02665176 0.00000000
34 0.00000000 0.00000000 -0.02665176 -0.47150641 0.00000000
35 -0.43198628 9.19237992 0.00000000 0.00000000 0.00000002
36 0.00000000 0.00000000 0.16602586 -0.00938456 0.00000000
37 0.00000000 0.00000000 0.00938456 0.16602586 0.00000000
38 -0.75425659 9.42722048 0.00000000 0.00000000 0.00000004
39 -0.53563293 0.66325835 0.00000000 0.00000000 0.59162570
40 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00002687
41 0.00000000 0.00000000 -0.33169614 0.01874903 0.00000000
42 -0.53563301 0.66325839 0.00000000 0.00000000 -0.59162560
43 0.00000000 0.00000000 -0.01874903 -0.33169614 0.00000000
44 -0.88183847 -0.25983391 0.00000000 0.00000000 0.00000007
45 -1.57368886 4.19200067 0.00000000 0.00000000 -0.21717734
46 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000986
47 0.00000000 0.00000000 0.16348933 -0.00924119 0.00000000
48 -1.57368884 4.19200064 0.00000000 0.00000000 0.21717758
49 0.00000000 0.00000000 0.00924119 0.16348933 0.00000000
50 -0.79008055 1.36286951 0.00000000 0.00000000 0.00000008
36 37 38 39 40
1 0.00000006 0.09882581 -0.00000010 -0.00000001 0.00000000
2 -0.00000002 -1.88628714 0.00000146 0.00000017 0.00000000
3 -0.00000002 -0.63980394 0.00000230 0.00000026 0.00000000
4 0.00000000 0.08679855 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69180165
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03903462
7 -0.00000000 -1.00136161 0.00000002 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47571068
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02684178
10 -0.00000000 2.16492982 0.00000064 0.00000007 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11389861
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00642668
13 -0.00000000 0.73082430 0.00000047 0.00000005 0.00000000
14 0.00002328 0.06491150 -0.82019295 -0.00002524 0.00000000
15 0.68315047 -0.00000000 0.00002914 -0.94707717 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61288176
17 -0.00002327 0.06491151 0.82019285 0.00002523 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03458160
19 0.00000001 0.52224170 0.00000003 0.00000000 0.00000000
20 -0.00000853 0.13840786 0.46329292 0.00001423 0.00000000
21 -0.25077517 0.00000000 -0.00001646 0.53496457 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37231978
23 0.00000856 0.13840785 -0.46329331 -0.00001428 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02100799
25 0.00000001 1.58149728 -0.00000002 -0.00000000 0.00000000
26 0.00000006 0.09882581 0.00000010 0.00000001 0.00000000
27 -0.00000002 -1.88628714 -0.00000146 -0.00000017 0.00000000
28 -0.00000002 -0.63980394 -0.00000230 -0.00000026 0.00000000
29 0.00000000 0.08679855 -0.00000000 -0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69180165
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03903462
32 0.00000000 1.00136161 0.00000002 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47571068
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02684178
35 0.00000000 -2.16492982 0.00000064 0.00000007 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11389861
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00642668
38 0.00000000 -0.73082430 0.00000047 0.00000005 0.00000000
39 0.00002328 0.06491150 0.82019295 0.00002524 0.00000000
40 0.68315047 -0.00000000 -0.00002914 0.94707717 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61288176
42 -0.00002327 0.06491151 -0.82019285 -0.00002523 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03458160
44 0.00000001 0.52224170 -0.00000003 -0.00000000 0.00000000
45 -0.00000853 0.13840786 -0.46329292 -0.00001423 0.00000000
46 -0.25077517 0.00000000 0.00001646 -0.53496457 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37231978
48 0.00000856 0.13840785 0.46329331 0.00001428 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02100799
50 0.00000001 1.58149728 0.00000002 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.96668250 -4.75991210
2 0.00000000 0.00000000 0.00000000 -20.03020904 3.97410873
3 0.00000000 0.00000000 0.00000000 -10.57938273 2.00232261
4 0.00000000 0.00000000 0.00000000 -0.74698015 -0.16333763
5 -0.03903462 0.60846982 0.03444269 0.00000000 0.00000000
6 0.69180165 0.03444269 -0.60846983 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27795212 -0.09720175
8 0.02684178 -3.27740148 -0.18551869 0.00000000 0.00000000
9 -0.47571069 -0.18551869 3.27740151 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98046715 0.66342940
11 -0.00642668 -0.75432580 -0.04269893 0.00000000 0.00000000
12 0.11389861 -0.04269893 0.75432581 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87195720 0.38596280
14 0.00000000 0.00000000 0.00000000 0.00522775 -1.77016054
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.03458160 -1.00291173 -0.05677024 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00522778 -1.77016055
18 -0.61288176 -0.05677024 1.00291171 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63812505 -1.27304090
20 0.00000000 0.00000000 0.00000000 0.25717752 -1.39986070
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.02100799 -1.02590727 -0.05807191 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25717750 -1.39986069
24 0.37231979 -0.05807191 1.02590728 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77244962 -0.89640054
26 0.00000000 0.00000000 0.00000000 3.96668250 -4.75991210
27 0.00000000 0.00000000 0.00000000 20.03020904 3.97410873
28 0.00000000 0.00000000 0.00000000 10.57938273 2.00232261
29 0.00000000 0.00000000 0.00000000 0.74698015 -0.16333763
30 -0.03903462 -0.60846982 -0.03444269 0.00000000 0.00000000
31 0.69180165 -0.03444269 0.60846983 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27795212 0.09720175
33 0.02684178 3.27740148 0.18551869 0.00000000 0.00000000
34 -0.47571069 0.18551869 -3.27740151 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98046715 -0.66342940
36 -0.00642668 0.75432580 0.04269893 0.00000000 0.00000000
37 0.11389861 0.04269893 -0.75432581 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87195720 -0.38596280
39 0.00000000 0.00000000 0.00000000 -0.00522775 -1.77016054
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.03458160 -1.00291173 -0.05677024 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00522778 -1.77016055
43 0.61288176 -0.05677024 1.00291171 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63812505 -1.27304090
45 0.00000000 0.00000000 0.00000000 -0.25717752 -1.39986070
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 0.02100799 -1.02590727 -0.05807191 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25717750 -1.39986069
49 -0.37231979 -0.05807191 1.02590728 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77244962 -0.89640054
46 47 48 49 50
1 0.00000000 0.00000000 2.59162206 -5.96374604 14.50464004
2 0.00000000 0.00000000 -19.14586752 0.26351806 9.67813848
3 0.00000000 0.00000000 -31.45436809 0.33570837 -4.41214263
4 0.00000000 0.00000000 0.35848402 -0.03900939 0.65396168
5 1.11650128 -0.06295190 0.00000000 0.00000000 0.00000000
6 0.06295190 1.11650127 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41475075 -0.19425890 3.00462706
8 -0.09713790 0.00547694 0.00000000 0.00000000 0.00000000
9 -0.00547694 -0.09713788 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.33423524 1.12278121 6.06899408
11 -0.47777845 0.02693867 0.00000000 0.00000000 0.00000000
12 -0.02693867 -0.47777844 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.03854555 0.03060943 -0.25766246
14 0.00000000 0.00000000 1.77752363 -0.50757171 0.84822539
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 1.30259384 -0.07344440 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77752366 -0.50757171 0.84822539
18 0.07344440 1.30259385 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.60864650 1.21812382 3.61579072
20 0.00000000 0.00000000 3.29124946 -0.21591082 1.02291016
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.31085846 0.01752719 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.29124943 -0.21591082 1.02291016
24 -0.01752719 -0.31085845 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35079597 0.10501927 1.86480656
26 0.00000000 0.00000000 -2.59162206 -5.96374604 -14.50464004
27 0.00000000 0.00000000 19.14586752 0.26351806 -9.67813848
28 0.00000000 0.00000000 31.45436809 0.33570837 4.41214263
29 0.00000000 0.00000000 -0.35848402 -0.03900939 -0.65396168
30 -1.11650128 0.06295190 0.00000000 0.00000000 0.00000000
31 -0.06295190 -1.11650127 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41475075 0.19425890 3.00462706
33 0.09713790 -0.00547694 0.00000000 0.00000000 0.00000000
34 0.00547694 0.09713788 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.33423524 -1.12278121 6.06899408
36 0.47777845 -0.02693867 0.00000000 0.00000000 0.00000000
37 0.02693867 0.47777844 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.03854555 -0.03060943 -0.25766246
39 0.00000000 0.00000000 -1.77752363 -0.50757171 -0.84822539
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 1.30259384 -0.07344440 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77752366 -0.50757171 -0.84822539
43 0.07344440 1.30259385 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.60864650 1.21812382 -3.61579072
45 0.00000000 0.00000000 -3.29124946 -0.21591082 -1.02291016
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
47 -0.31085846 0.01752719 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.29124943 -0.21591082 -1.02291016
49 -0.01752719 -0.31085845 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35079597 0.10501927 -1.86480656
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.58130879
2 -0.07496590
3 -0.02890123
4 0.03122132
5 0.03366995
6 0.03367008
7 0.13305377
8 0.16967975
9 0.16967982
10 0.19631944
11 0.24052784
12 0.35307331
13 0.54766544
14 0.54766765
15 0.58790813
16 0.58806661
17 0.58806670
18 0.66005666
19 0.66005676
20 0.73569652
21 0.79564764
22 0.82820177
23 0.82820359
24 0.83973430
25 0.83973442
26 0.99346975
27 1.45583884
28 1.58633841
29 1.58633850
30 1.98462292
31 2.45207576
32 2.61337216
33 3.01620388
34 3.01620394
35 3.07595886
36 3.07596061
37 3.70102938
38 3.88187231
39 3.88187435
40 3.88805547
41 3.88805553
42 3.98539923
43 3.98539931
44 4.61937928
45 5.00561999
46 5.17314767
47 5.17314772
48 5.19999827
49 5.41411457
50 9.32113261
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7971963426 au
GIC Ensemble energy: -0.6733171332 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3275732095 au
Kinetic energy state 2: 0.6946143969 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8770624308 au
Potential energy state 2: -1.7525385914 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4317952899 au
Hartree energy state 2: 0.5880134931 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6656308857 au
Exchange energy state 2: -0.2447899192 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0670324476 au
Correlation energy state 2: -0.0468227212 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0577886301 au
c ensemble derivative state 1: -0.0029491938 au
xc ensemble derivative state 1: 0.0548394364 au
x ensemble derivative state 2: -0.0781846173 au
c ensemble derivative state 2: 0.0039900857 au
xc ensemble derivative state 2: -0.0741945316 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0812321140 au
Individual energy state 2: -0.1214321591 au
-------------------------------------------------
Excitation energy 1 -> 2: 0.9597999550 au
x energy contribution : 0.4208409665 au
c energy contribution : 0.0202097264 au
xc energy contribution : 0.4410506929 au
x ensemble derivative : -0.1359732474 au
c ensemble derivative : 0.0069392795 au
xc ensemble derivative : -0.1290339679 au
-------------------------------------------------
Excitation energy 1 -> 2: 26.1174870766 eV
x energy contribution : 11.4516659913 eV
c energy contribution : 0.5499346666 eV
xc energy contribution : 12.0016006579 eV
x ensemble derivative : -3.7000205232 eV
c ensemble derivative : 0.1888274123 eV
xc ensemble derivative : -3.5111931109 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 122.113 seconds
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