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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.5.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 0.50000000
2 0.50000000
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 0.016441 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.872475 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.381 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: RS51 *
*******************************************************************
*******************************************************************
* 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 | 10.3830745502 | -0.5682372417 | -0.0928551379 | 0.290961 | 2.000014 |
| 2 | -0.6657598727 | -0.3396542098 | -0.0711166054 | 0.031486 | 2.000000 |
| 3 | -0.6805378144 | -0.4418625666 | -0.0832540698 | 0.024936 | 2.000000 |
| 4 | -0.6872898428 | -0.4088567350 | -0.0796788450 | 0.003203 | 2.000000 |
| 5 | -0.6874291422 | -0.4029244666 | -0.0789804315 | 0.000395 | 2.000000 |
| 6 | -0.6874308212 | -0.4034608420 | -0.0790408067 | 0.000056 | 2.000000 |
| 7 | -0.6874308478 | -0.4035026045 | -0.0790455308 | 0.000004 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8062611746 au
Kinetic energy: 1.0162141595 au
Potential energy: -2.8224753341 au
-------------------------------------------------
Two-electron energy: 0.4045446125 au
Coulomb energy: 0.8870927477 au
Exchange energy: -0.4035026045 au
Correlation energy: -0.0790455308 au
-------------------------------------------------
Electronic energy: -1.4017165621 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.6874308478 au
-------------------------------------------------
KS HOMO energy: -15.953603 eV
KS LUMO energy: -2.047053 eV
KS HOMO-LUMO gap: 13.906550 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.91900933 0.43262768 0.20718881 0.00000000 0.00000000
2 0.29127992 0.20037040 0.06647630 0.00000000 0.00000000
3 0.08513544 -0.82240337 0.19794681 0.00000000 0.00000000
4 -0.00120651 1.48373020 -0.58375200 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00000002 -0.01975780
6 0.00000000 0.00000000 0.00000000 0.01975780 -0.00000002
7 0.01707804 -0.01357471 0.00679400 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -0.00000006 -0.04746872
9 0.00000000 0.00000000 0.00000000 0.04746872 -0.00000006
10 0.02515439 -0.08039276 0.02454332 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.00000056 -0.48069186
12 0.00000000 0.00000000 0.00000000 0.48069186 -0.00000056
13 0.00514688 -0.47900781 0.16551087 0.00000000 0.00000000
14 0.00068666 -0.00004146 -0.00570543 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00360354
17 0.00068666 -0.00004146 -0.00570543 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00360354 -0.00000000
19 0.00364802 -0.00671704 -0.00404393 0.00000000 0.00000000
20 -0.00009955 0.00195078 -0.04732622 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000001 0.00913302
23 -0.00009955 0.00195078 -0.04732622 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00913302 0.00000001
25 0.00534950 -0.02018847 -0.02206501 0.00000000 0.00000000
26 0.91900359 -0.43263774 0.20718626 0.00000000 0.00000000
27 0.29127440 -0.20037383 0.06646610 0.00000000 0.00000000
28 0.08513904 0.82240776 0.19754711 0.00000000 0.00000000
29 -0.00120624 -1.48372785 -0.58383884 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000002 -0.01975763
31 0.00000000 0.00000000 0.00000000 0.01975763 -0.00000002
32 -0.01707822 -0.01357426 -0.00679393 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 -0.00000006 -0.04746924
34 0.00000000 0.00000000 0.00000000 0.04746924 -0.00000006
35 -0.02515488 -0.08039055 -0.02453601 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.00000056 -0.48068463
37 0.00000000 0.00000000 0.00000000 0.48068463 -0.00000056
38 -0.00514813 -0.47899371 -0.16542129 0.00000000 0.00000000
39 0.00068663 0.00004157 -0.00570499 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00360358
42 0.00068663 0.00004157 -0.00570499 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00360358 0.00000000
44 0.00364809 0.00671713 -0.00404389 0.00000000 0.00000000
45 -0.00009985 -0.00195008 -0.04731765 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00913018
48 -0.00009985 -0.00195008 -0.04731765 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00913018 -0.00000001
50 0.00534901 0.02019059 -0.02206086 0.00000000 0.00000000
6 7 8 9 10
1 -0.26714561 0.51893919 0.00000000 0.00000000 -0.56335524
2 0.34026747 0.27057059 0.00000000 0.00000000 -0.93267244
3 2.36840070 -2.02476282 0.00000000 0.00000000 1.47226247
4 5.45092814 0.74090304 0.00000000 0.00000000 -0.19553978
5 0.00000000 0.00000000 0.01081069 -0.00000009 0.00000000
6 0.00000000 0.00000000 0.00000009 0.01081069 0.00000000
7 0.01036845 -0.00051947 0.00000000 0.00000000 -0.00658210
8 0.00000000 0.00000000 -0.31853826 0.00000268 0.00000000
9 0.00000000 0.00000000 -0.00000268 -0.31853826 0.00000000
10 0.20160448 0.16393480 0.00000000 0.00000000 0.07708046
11 0.00000000 0.00000000 -2.89637738 0.00002439 0.00000000
12 0.00000000 0.00000000 -0.00002439 -2.89637738 0.00000000
13 1.03386172 1.24082035 0.00000000 0.00000000 2.04514846
14 0.00541159 0.03069938 0.00000000 0.00000000 -0.04130753
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00033425 -0.00000000 0.00000000
17 0.00541159 0.03069938 0.00000000 0.00000000 -0.04130753
18 0.00000000 0.00000000 0.00000000 0.00033425 0.00000000
19 0.01721245 0.03901204 0.00000000 0.00000000 -0.05629794
20 0.07154946 0.23840823 0.00000000 0.00000000 -0.49211641
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.31604353 0.00000266 0.00000000
23 0.07154946 0.23840823 0.00000000 0.00000000 -0.49211641
24 0.00000000 0.00000000 -0.00000266 -0.31604353 0.00000000
25 0.16565480 0.52871674 0.00000000 0.00000000 -0.18644025
26 0.26714666 0.51892851 0.00000000 0.00000000 -0.56335994
27 -0.34026744 0.27058607 0.00000000 0.00000000 -0.93267814
28 -2.36840160 -2.02473567 0.00000000 0.00000000 1.47181675
29 -5.45092139 0.74089073 0.00000000 0.00000000 -0.19556393
30 0.00000000 0.00000000 -0.01081032 0.00000009 0.00000000
31 0.00000000 0.00000000 -0.00000009 -0.01081032 0.00000000
32 0.01036830 0.00051901 0.00000000 0.00000000 0.00658202
33 0.00000000 0.00000000 0.31853619 -0.00000268 0.00000000
34 0.00000000 0.00000000 0.00000268 0.31853619 0.00000000
35 0.20160385 -0.16394447 0.00000000 0.00000000 -0.07707749
36 0.00000000 0.00000000 2.89638129 -0.00002439 0.00000000
37 0.00000000 0.00000000 0.00002439 2.89638129 0.00000000
38 1.03386316 -1.24082765 0.00000000 0.00000000 -2.04504366
39 -0.00541151 0.03069908 0.00000000 0.00000000 -0.04130749
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00033427 -0.00000000 0.00000000
42 -0.00541151 0.03069908 0.00000000 0.00000000 -0.04130749
43 0.00000000 0.00000000 0.00000000 0.00033427 0.00000000
44 -0.01721239 0.03901243 0.00000000 0.00000000 -0.05629799
45 -0.07154890 0.23840603 0.00000000 0.00000000 -0.49211526
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -0.31604632 0.00000266 0.00000000
48 -0.07154890 0.23840603 0.00000000 0.00000000 -0.49211526
49 0.00000000 0.00000000 -0.00000266 -0.31604632 0.00000000
50 -0.16565714 0.52872087 0.00000000 0.00000000 -0.18643868
11 12 13 14 15
1 0.53866252 -0.81429596 -0.00000000 0.00000000 0.00000000
2 3.18787638 -2.31259313 -0.00000000 0.00000000 0.00000000
3 57.22193106 85.90906333 -0.00000001 0.00000000 0.00000000
4 3.87831576 -0.46377028 -0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02053871
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000004
7 0.00191541 0.04106857 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.63052125
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000122
10 1.25742364 0.75523724 -0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.42727964
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000082
13 13.91137468 18.00289743 0.00000000 0.00000000 0.00000000
14 -0.00703283 -0.08025674 -0.02495355 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 -0.02881328 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00425856
17 -0.00703283 -0.08025674 0.02495355 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
19 0.04742268 -0.02206005 -0.00000000 0.00000000 0.00000000
20 -0.36216472 -1.98939297 0.46792528 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.54031335 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.16276345
23 -0.36216472 -1.98939297 -0.46792528 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000031
25 0.39117754 -1.49593392 0.00000000 0.00000000 0.00000000
26 -0.53866232 0.81430157 -0.00000000 0.00000000 0.00000000
27 -3.18786847 2.31259757 -0.00000000 0.00000000 0.00000000
28 -57.22193620 -85.90907353 0.00000002 0.00000000 0.00000000
29 -3.87831496 0.46377260 -0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.02053931
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000004
32 0.00191542 0.04106827 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.63052163
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000122
35 1.25742826 0.75523699 -0.00000000 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.42725154
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000082
38 13.91139621 18.00290878 -0.00000001 0.00000000 0.00000000
39 0.00703312 0.08025742 -0.02495344 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.02881316 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00425849
42 0.00703312 0.08025742 0.02495344 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
44 -0.04742240 0.02206072 -0.00000000 0.00000000 0.00000000
45 0.36216802 1.98939829 0.46791516 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.54030168 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16277346
48 0.36216802 1.98939830 -0.46791517 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000031
50 -0.39117975 1.49593275 -0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.07381926 0.00000000 0.00000000 -0.23802723
2 0.00000000 0.56063180 0.00000000 0.00000000 -0.91935852
3 0.00000000 2.23544163 0.00000000 0.00000000 2.58718120
4 0.00000000 -0.39530617 0.00000000 0.00000000 -0.21812436
5 0.00000004 0.00000000 0.06339435 -0.00000065 0.00000000
6 0.02053871 0.00000000 0.00000065 0.06339435 0.00000000
7 0.00000000 0.06950503 0.00000000 0.00000000 -0.00060455
8 -0.00000122 0.00000000 -0.88457749 0.00000911 0.00000000
9 -0.63052125 0.00000000 -0.00000911 -0.88457749 0.00000000
10 0.00000000 -0.32025123 0.00000000 0.00000000 0.15147921
11 0.00000082 0.00000000 -2.83566346 0.00002919 0.00000000
12 0.42727964 0.00000000 -0.00002919 -2.83566346 0.00000000
13 0.00000000 -1.72581690 0.00000000 0.00000000 1.68319501
14 0.00000000 -0.06869045 0.00000000 0.00000000 -0.12522410
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000001 0.00000000 -0.01435684 0.00000015 0.00000000
17 0.00000000 -0.06869045 0.00000000 0.00000000 -0.12522410
18 0.00425856 0.00000000 -0.00000015 -0.01435684 0.00000000
19 0.00000000 -0.08082655 0.00000000 0.00000000 -0.13146796
20 0.00000000 -0.40938885 0.00000000 0.00000000 -1.35056350
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000031 0.00000000 -1.36269406 0.00001403 0.00000000
23 0.00000000 -0.40938885 0.00000000 0.00000000 -1.35056350
24 -0.16276345 0.00000000 -0.00001403 -1.36269406 0.00000000
25 0.00000000 -1.86892916 0.00000000 0.00000000 -0.14247501
26 0.00000000 -0.07383468 0.00000000 0.00000000 -0.23802131
27 0.00000000 0.56072107 0.00000000 0.00000000 -0.91950118
28 0.00000000 2.23609486 0.00000000 0.00000000 2.58600204
29 0.00000000 -0.39527544 0.00000000 0.00000000 -0.21815958
30 0.00000004 0.00000000 -0.06339499 0.00000065 0.00000000
31 0.02053931 0.00000000 -0.00000065 -0.06339499 0.00000000
32 0.00000000 -0.06950604 0.00000000 0.00000000 0.00060547
33 -0.00000122 0.00000000 0.88458102 -0.00000911 0.00000000
34 -0.63052163 0.00000000 0.00000911 0.88458102 0.00000000
35 0.00000000 0.32021492 0.00000000 0.00000000 -0.15141441
36 0.00000082 0.00000000 2.83566302 -0.00002919 0.00000000
37 0.42725154 0.00000000 0.00002919 2.83566302 0.00000000
38 0.00000000 1.72565826 0.00000000 0.00000000 -1.68292233
39 0.00000000 -0.06869107 0.00000000 0.00000000 -0.12522339
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00000001 0.00000000 -0.01435713 0.00000015 0.00000000
42 0.00000000 -0.06869107 0.00000000 0.00000000 -0.12522339
43 -0.00425849 0.00000000 -0.00000015 -0.01435713 0.00000000
44 0.00000000 -0.08082477 0.00000000 0.00000000 -0.13147071
45 0.00000000 -0.40939594 0.00000000 0.00000000 -1.35053902
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000031 0.00000000 -1.36267241 0.00001403 0.00000000
48 0.00000000 -0.40939594 0.00000000 0.00000000 -1.35053902
49 0.16277347 0.00000000 -0.00001403 -1.36267241 0.00000000
50 0.00000000 -1.86890310 0.00000000 0.00000000 -0.14250479
21 22 23 24 25
1 0.24853103 0.00000000 -0.00000000 0.00000000 0.00000000
2 -9.65874504 0.00000000 0.00000002 0.00000000 0.00000000
3 -31.95287145 0.00000000 0.00000009 0.00000000 0.00000000
4 -2.11431981 0.00000000 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00000010 -0.04088638
6 0.00000000 0.00000000 0.00000000 -0.04088638 0.00000010
7 -0.04880962 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000152 0.59747026
9 0.00000000 0.00000000 0.00000000 0.59747026 -0.00000152
10 -3.67698718 0.00000000 0.00000001 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.00000045 -0.17860507
12 0.00000000 0.00000000 0.00000000 -0.17860507 0.00000045
13 -8.33994862 0.00000000 0.00000002 0.00000000 0.00000000
14 -0.00669831 0.00000000 0.03988762 0.00000000 0.00000000
15 0.00000000 -0.04605852 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000008 0.03021378
17 -0.00669831 0.00000000 -0.03988762 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.03021378 -0.00000008
19 -0.19278673 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00672706 -0.00000000 -1.34480145 0.00000000 0.00000000
21 0.00000000 1.55284310 -0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00000296 -1.16286782
23 0.00672707 0.00000000 1.34480144 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -1.16286782 0.00000296
25 -2.47891299 0.00000000 0.00000000 0.00000000 0.00000000
26 -0.24853271 0.00000000 0.00000000 0.00000000 0.00000000
27 9.65872710 0.00000000 -0.00000002 0.00000000 0.00000000
28 31.95288908 0.00000000 -0.00000009 0.00000000 0.00000000
29 2.11432005 0.00000000 -0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000010 -0.04088522
31 0.00000000 0.00000000 0.00000000 -0.04088522 0.00000010
32 -0.04880852 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000152 0.59745891
34 0.00000000 0.00000000 0.00000000 0.59745891 -0.00000152
35 -3.67698658 0.00000000 0.00000001 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.00000045 -0.17864524
37 0.00000000 0.00000000 0.00000000 -0.17864524 0.00000045
38 -8.33998925 0.00000000 0.00000002 0.00000000 0.00000000
39 0.00669751 0.00000000 -0.03988787 0.00000000 0.00000000
40 0.00000000 0.04605880 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00000008 -0.03021422
42 0.00669751 0.00000000 0.03988787 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.03021422 0.00000008
44 0.19278579 0.00000000 -0.00000000 0.00000000 0.00000000
45 -0.00674327 0.00000000 1.34480502 0.00000000 0.00000000
46 0.00000000 -1.55284723 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000296 1.16288924
48 -0.00674328 -0.00000000 -1.34480502 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 1.16288924 -0.00000296
50 2.47892868 0.00000000 -0.00000000 0.00000000 0.00000000
26 27 28 29 30
1 -0.20347116 0.41641526 0.00000000 0.00000000 1.35394144
2 6.03791150 -2.18406464 0.00000000 0.00000000 28.66624936
3 76.02033404 -1.24964514 0.00000000 0.00000000 36.95810058
4 -0.12719613 0.19063209 0.00000000 0.00000000 1.08215233
5 0.00000000 0.00000000 0.06407618 -0.00000051 0.00000000
6 0.00000000 0.00000000 0.00000051 0.06407618 0.00000000
7 0.07299547 -0.07172784 0.00000000 0.00000000 0.08824630
8 0.00000000 0.00000000 -3.70617266 0.00002925 0.00000000
9 0.00000000 0.00000000 -0.00002925 -3.70617266 0.00000000
10 3.67096747 2.18902167 0.00000000 0.00000000 13.25915222
11 0.00000000 0.00000000 -2.00402320 0.00001582 0.00000000
12 0.00000000 0.00000000 -0.00001582 -2.00402320 0.00000000
13 15.62932287 1.50257073 0.00000000 0.00000000 8.58124110
14 -0.18926489 0.05327188 0.00000000 0.00000000 -0.04441829
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.08567598 0.00000068 0.00000000
17 -0.18926489 0.05327188 0.00000000 0.00000000 -0.04441829
18 0.00000000 0.00000000 -0.00000068 -0.08567598 0.00000000
19 0.01863436 0.12837187 0.00000000 0.00000000 0.37271789
20 -3.91953921 0.18459819 0.00000000 0.00000000 -1.81946251
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -1.85883038 0.00001467 0.00000000
23 -3.91953921 0.18459819 0.00000000 0.00000000 -1.81946251
24 0.00000000 0.00000000 -0.00001467 -1.85883038 0.00000000
25 -0.90698114 2.47003292 0.00000000 0.00000000 2.03112258
26 0.20347207 0.41640046 0.00000000 0.00000000 -1.35394549
27 -6.03790885 -2.18416047 0.00000000 0.00000000 -28.66623819
28 -76.02034590 -1.24969749 0.00000000 0.00000000 -36.95809313
29 0.12719742 0.19062895 0.00000000 0.00000000 -1.08215304
30 0.00000000 0.00000000 -0.06407672 0.00000051 0.00000000
31 0.00000000 0.00000000 -0.00000051 -0.06407672 0.00000000
32 0.07299608 0.07172731 0.00000000 0.00000000 0.08824651
33 0.00000000 0.00000000 3.70617433 -0.00002925 0.00000000
34 0.00000000 0.00000000 0.00002925 3.70617433 0.00000000
35 3.67096743 -2.18897662 0.00000000 0.00000000 13.25916275
36 0.00000000 0.00000000 2.00402224 -0.00001582 0.00000000
37 0.00000000 0.00000000 0.00001582 2.00402224 0.00000000
38 15.62933108 -1.50255758 0.00000000 0.00000000 8.58124381
39 0.18926559 0.05327143 0.00000000 0.00000000 0.04441780
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 -0.08567674 0.00000068 0.00000000
42 0.18926559 0.05327143 0.00000000 0.00000000 0.04441780
43 0.00000000 0.00000000 -0.00000068 -0.08567674 0.00000000
44 -0.01863300 0.12837193 0.00000000 0.00000000 -0.37272021
45 3.91954645 0.18460197 0.00000000 0.00000000 1.81945953
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -1.85883104 0.00001467 0.00000000
48 3.91954645 0.18460197 0.00000000 0.00000000 1.81945953
49 0.00000000 0.00000000 -0.00001467 -1.85883104 0.00000000
50 0.90698100 2.47002749 0.00000000 0.00000000 -2.03113301
31 32 33 34 35
1 -6.59214182 5.48730118 0.00000000 0.00000000 -0.00000000
2 2.13211886 -21.03049192 0.00000000 0.00000000 -0.00000000
3 2.50268064 -48.03387472 0.00000000 0.00000000 -0.00000000
4 -0.20635899 0.43670228 0.00000000 0.00000000 -0.00000000
5 0.00000000 0.00000000 -0.63212409 -0.00000109 0.00000000
6 0.00000000 0.00000000 -0.00000109 0.63212409 0.00000000
7 0.00597255 -0.55682384 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.47233029 0.00000082 0.00000000
9 0.00000000 0.00000000 0.00000082 -0.47233029 0.00000000
10 0.43679058 -9.16654570 0.00000000 0.00000000 -0.00000000
11 0.00000000 0.00000000 -0.16646388 -0.00000029 0.00000000
12 0.00000000 0.00000000 -0.00000029 0.16646388 0.00000000
13 0.75704536 -9.41379335 0.00000000 0.00000000 -0.00000000
14 -0.53545466 0.66384387 0.00000000 0.00000000 -0.59163319
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.33274318 -0.00000057 0.00000000
17 -0.53545466 0.66384387 0.00000000 0.00000000 0.59163319
18 0.00000000 0.00000000 -0.00000057 0.33274318 0.00000000
19 -0.88126721 -0.25912501 0.00000000 0.00000000 -0.00000000
20 -1.57395315 4.18988887 0.00000000 0.00000000 0.21728860
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.16400089 0.00000028 0.00000000
23 -1.57395315 4.18988887 0.00000000 0.00000000 -0.21728860
24 0.00000000 0.00000000 0.00000028 -0.16400089 0.00000000
25 -0.78616726 1.36819407 0.00000000 0.00000000 -0.00000000
26 -6.59208399 -5.48736484 0.00000000 0.00000000 -0.00000000
27 2.13196991 21.03051496 0.00000000 0.00000000 0.00000001
28 2.50223772 48.03389846 0.00000000 0.00000000 0.00000001
29 -0.20635280 -0.43670439 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 -0.63212191 -0.00000109 0.00000000
31 0.00000000 0.00000000 -0.00000109 0.63212191 0.00000000
32 -0.00596747 -0.55682271 0.00000000 0.00000000 -0.00000000
33 0.00000000 0.00000000 0.47232674 0.00000082 0.00000000
34 0.00000000 0.00000000 0.00000082 -0.47232674 0.00000000
35 -0.43672609 -9.16654942 0.00000000 0.00000000 -0.00000000
36 0.00000000 0.00000000 -0.16646539 -0.00000029 0.00000000
37 0.00000000 0.00000000 -0.00000029 0.16646539 0.00000000
38 -0.75696063 -9.41379928 0.00000000 0.00000000 -0.00000000
39 -0.53544899 -0.66384943 0.00000000 0.00000000 -0.59162989
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.33274296 0.00000057 0.00000000
42 -0.53544899 -0.66384943 0.00000000 0.00000000 0.59162989
43 0.00000000 0.00000000 0.00000057 -0.33274296 0.00000000
44 -0.88126801 0.25911593 0.00000000 0.00000000 -0.00000000
45 -1.57391412 -4.18990371 0.00000000 0.00000000 0.21728661
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 -0.16399932 -0.00000028 0.00000000
48 -1.57391412 -4.18990371 0.00000000 0.00000000 -0.21728662
49 0.00000000 0.00000000 -0.00000028 0.16399932 0.00000000
50 -0.78614944 -1.36820275 0.00000000 0.00000000 -0.00000000
36 37 38 39 40
1 0.00000000 -0.12074061 0.00000000 0.00000000 0.00000000
2 0.00000000 1.89395253 0.00000001 0.00000000 0.00000000
3 0.00000000 0.64534714 0.00000001 0.00000000 0.00000000
4 0.00000000 -0.08725285 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.69344620
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000198
7 0.00000000 1.00111321 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.47668535
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000136
10 0.00000000 -2.16331153 0.00000001 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.11408151
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000033
13 0.00000000 -0.72968155 0.00000000 0.00000000 0.00000000
14 0.00000000 -0.06764689 -0.82019624 0.00000000 0.00000000
15 0.68315919 0.00000000 0.00000000 0.94708103 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.61360196
17 0.00000000 -0.06764689 0.82019624 -0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000175
19 0.00000000 -0.52358571 0.00000000 0.00000000 0.00000000
20 0.00000000 -0.14200365 0.46344524 -0.00000000 0.00000000
21 -0.25090374 0.00000000 -0.00000000 -0.53514004 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.37296957
23 0.00000000 -0.14200365 -0.46344524 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000107
25 0.00000000 -1.58395127 0.00000000 0.00000000 0.00000000
26 0.00000000 -0.12073334 0.00000000 0.00000000 0.00000000
27 0.00000000 1.89403238 -0.00000001 0.00000000 0.00000000
28 0.00000000 0.64538634 -0.00000001 0.00000000 0.00000000
29 0.00000000 -0.08725008 -0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.69342257
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000198
32 0.00000000 -1.00111179 -0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.47654790
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000136
35 0.00000000 2.16327224 0.00000001 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.11411319
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000033
38 0.00000000 0.72967100 0.00000000 0.00000000 0.00000000
39 0.00000000 -0.06764671 0.82019861 -0.00000000 0.00000000
40 0.68315538 0.00000000 -0.00000000 -0.94708377 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.61355945
42 0.00000000 -0.06764671 -0.82019861 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000175
44 0.00000000 -0.52357896 -0.00000000 0.00000000 0.00000000
45 0.00000000 -0.14200506 -0.46344600 0.00000000 0.00000000
46 -0.25090144 0.00000000 0.00000000 0.53514092 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37301279
48 0.00000000 -0.14200506 0.46344601 -0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000107
50 0.00000000 -1.58394513 -0.00000000 0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.96470353 -4.77463930
2 0.00000000 0.00000000 0.00000000 -20.04296875 3.97309387
3 0.00000000 0.00000000 0.00000000 -10.61240063 2.00333111
4 0.00000000 0.00000000 0.00000000 -0.74683239 -0.16341890
5 -0.00000198 0.61036013 -0.00000161 0.00000000 0.00000000
6 -0.69344620 0.00000161 0.61036013 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27876578 -0.09844256
8 0.00000136 -3.28201216 0.00000868 0.00000000 0.00000000
9 0.47668536 -0.00000868 -3.28201216 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98570168 0.66825242
11 -0.00000033 -0.75592710 0.00000200 0.00000000 0.00000000
12 -0.11408151 -0.00000200 -0.75592710 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87863486 0.38704994
14 0.00000000 0.00000000 0.00000000 0.00610332 -1.77142659
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000175 -1.00340572 0.00000265 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00610332 -1.77142659
18 0.61360196 -0.00000265 -1.00340572 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63688827 -1.26952557
20 0.00000000 0.00000000 0.00000000 0.25968172 -1.40058273
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000107 -1.02775630 0.00000272 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.25968172 -1.40058273
24 -0.37296956 -0.00000272 -1.02775630 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.77196584 -0.89473740
26 0.00000000 0.00000000 0.00000000 3.96472891 -4.77459735
27 0.00000000 0.00000000 0.00000000 20.04295809 3.97284640
28 0.00000000 0.00000000 0.00000000 10.61239523 2.00289940
29 0.00000000 0.00000000 0.00000000 0.74683295 -0.16341339
30 -0.00000198 -0.61038924 0.00000161 0.00000000 0.00000000
31 -0.69342257 -0.00000161 -0.61038925 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27876936 0.09844751
33 0.00000136 3.28203198 -0.00000868 0.00000000 0.00000000
34 0.47654789 0.00000868 3.28203198 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98570567 -0.66815872
36 -0.00000033 0.75592233 -0.00000200 0.00000000 0.00000000
37 -0.11411319 0.00000200 0.75592232 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87863615 -0.38696762
39 0.00000000 0.00000000 0.00000000 -0.00610049 -1.77140266
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00000175 -1.00343026 0.00000265 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00610049 -1.77140266
43 -0.61355945 -0.00000265 -1.00343026 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63688780 -1.26951601
45 0.00000000 0.00000000 0.00000000 -0.25967893 -1.40053752
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000107 -1.02774163 0.00000272 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.25967893 -1.40053752
49 0.37301279 -0.00000272 -1.02774163 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.77197159 -0.89471740
46 47 48 49 50
1 0.00000000 0.00000000 2.59041729 -5.95386182 14.50540228
2 0.00000000 0.00000000 -19.13204850 0.25331443 9.68179721
3 0.00000000 0.00000000 -31.44505261 0.33114001 -4.41141926
4 0.00000000 0.00000000 0.35883664 -0.03865154 0.65410787
5 -1.11778951 -0.00000478 0.00000000 0.00000000 0.00000000
6 0.00000478 -1.11778951 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41489886 -0.19495262 3.00455465
8 0.09618242 0.00000041 0.00000000 0.00000000 0.00000000
9 -0.00000041 0.09618242 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.32794806 1.12181980 6.07091726
11 0.47859101 0.00000204 0.00000000 0.00000000 0.00000000
12 -0.00000204 0.47859101 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.03639661 0.02978047 -0.25737779
14 0.00000000 0.00000000 1.77727259 -0.50314469 0.84830079
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -1.30545724 -0.00000558 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77727259 -0.50314469 0.84830079
18 0.00000558 -1.30545724 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.60922815 1.22156647 3.61627804
20 0.00000000 0.00000000 3.29046249 -0.21266907 1.02294148
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31117312 0.00000133 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.29046249 -0.21266907 1.02294148
24 -0.00000133 0.31117312 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35133512 0.10738110 1.86522674
26 0.00000000 0.00000000 -2.59047494 -5.95386255 -14.50540081
27 0.00000000 0.00000000 19.13210060 0.25336586 -9.68179663
28 0.00000000 0.00000000 31.44507788 0.33119040 4.41141957
29 0.00000000 0.00000000 -0.35883875 -0.03865064 -0.65410788
30 1.11778947 0.00000478 0.00000000 0.00000000 0.00000000
31 -0.00000478 1.11778947 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41489824 0.19495480 3.00455478
33 -0.09618259 -0.00000041 0.00000000 0.00000000 0.00000000
34 0.00000041 -0.09618259 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.32795518 -1.12184406 6.07091705
36 -0.47859089 -0.00000204 0.00000000 0.00000000 0.00000000
37 0.00000204 -0.47859089 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.03640110 -0.02979161 -0.25737825
39 0.00000000 0.00000000 -1.77729554 -0.50314610 -0.84830102
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.30545835 -0.00000558 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77729554 -0.50314610 -0.84830102
43 0.00000558 -1.30545835 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.60924516 1.22156911 -3.61627903
45 0.00000000 0.00000000 -3.29048014 -0.21267263 -1.02294182
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.31117343 0.00000133 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.29048014 -0.21267263 -1.02294182
49 -0.00000133 0.31117343 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35134718 0.10738293 -1.86522656
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.58628410
2 -0.07522781
3 -0.02951870
4 0.02991035
5 0.02991035
6 0.03154896
7 0.13303608
8 0.16839779
9 0.16839779
10 0.19478380
11 0.24194581
12 0.35178845
13 0.54288683
14 0.54289139
15 0.58300655
16 0.58300655
17 0.58851203
18 0.65837933
19 0.65837933
20 0.73248364
21 0.79710356
22 0.82458758
23 0.82459048
24 0.83848763
25 0.83848764
26 0.99103472
27 1.45527610
28 1.58322615
29 1.58322615
30 1.98458232
31 2.44836385
32 2.61125365
33 3.00925046
34 3.00925047
35 3.06957269
36 3.06957486
37 3.69888447
38 3.87683683
39 3.87683860
40 3.88548130
41 3.88548130
42 3.98303003
43 3.98303003
44 4.61882827
45 5.00132632
46 5.16890882
47 5.16890882
48 5.19605449
49 5.41205691
50 9.32139647
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.6874308478 au
GIC Ensemble energy: -0.5614738400 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3287611160 au
Kinetic energy state 2: 0.7036672030 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8788992746 au
Potential energy state 2: -1.7660513936 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4337181968 au
Hartree energy state 2: 0.5923813144 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5757086803 au
Exchange energy state 2: -0.2312965287 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0946994338 au
Correlation energy state 2: -0.0633916278 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0000000000 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0000000000 au
x ensemble derivative state 2: 0.0000000000 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: 0.0000000000 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0725423616 au
Individual energy state 2: -0.0504053183 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0221370433 au
x energy contribution : 0.3444121515 au
c energy contribution : 0.0313078060 au
xc energy contribution : 0.3757199576 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 27.8137656515 eV
x energy contribution : 9.3719320057 eV
c energy contribution : 0.8519287951 eV
xc energy contribution : 10.2238608008 eV
x ensemble derivative : 0.0000000000 eV
c ensemble derivative : 0.0000000000 eV
xc ensemble derivative : 0.0000000000 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 44.473 seconds
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