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FarDFT/Data/H2_aug-cc-pvtz_RS51_RVWN5_0.45.out

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data
2020-03-30 09:38:23 +02:00
******************************************
* eDFT: density-functional for ensembles *
******************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
------------------
Nuclear repulsion energy = 0.7142857143
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Number of shells 18
------------------
------------------
Number of basis functions 50
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.55000000
2 0.45000000
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 0.000000
2 1 H 0.000000 0.000000 0.740848
-----------------------------------------------------------------------
Nuclear repulsion :
0.714285662548
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
171 significant shell pairs computed in 0.015851 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.823075 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.439 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 | 13.8235461984 | -0.6601656771 | -0.0997996190 | 0.158498 | 2.000009 |
| 2 | -0.7040873129 | -0.3334731212 | -0.0699886855 | 0.056808 | 2.000000 |
| 3 | -0.7375163968 | -0.4050173678 | -0.0787590339 | 0.008198 | 2.000000 |
| 4 | -0.7380071628 | -0.4122671697 | -0.0796514186 | 0.000703 | 2.000000 |
| 5 | -0.7380153937 | -0.4135597700 | -0.0798068690 | 0.000036 | 2.000000 |
| 6 | -0.7380154004 | -0.4135660158 | -0.0798088895 | 0.000011 | 2.000000 |
| 7 | -0.7380154021 | -0.4135455028 | -0.0798065576 | 0.000001 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8703573213 au
Kinetic energy: 1.0182333061 au
Potential energy: -2.8885906274 au
-------------------------------------------------
Two-electron energy: 0.4180562049 au
Coulomb energy: 0.9114082653 au
Exchange energy: -0.4135455028 au
Correlation energy: -0.0798065576 au
-------------------------------------------------
Electronic energy: -1.4523011164 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7380154021 au
-------------------------------------------------
KS HOMO energy: -15.533395 eV
KS LUMO energy: -1.913401 eV
KS HOMO-LUMO gap: 13.619994 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.90934680 0.41267684 0.20067679 0.26687232 0.00000000
2 0.29080332 0.19007042 0.06087967 -0.36587829 0.00000000
3 0.08764003 -0.99830949 0.22170643 -2.52317651 0.00000000
4 -0.00090922 1.62205862 -0.59173691 -5.44196636 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634
7 0.01640101 -0.01297006 0.00658751 -0.01043636 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832
10 0.02437567 -0.07868097 0.02309154 -0.20887328 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395
12 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143
13 0.00469260 -0.51305923 0.16545999 -1.09330686 0.00000000
14 0.00061780 -0.00003926 -0.00608879 -0.00577741 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00347824
17 0.00061780 -0.00003926 -0.00608880 -0.00577741 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00019815
19 0.00342287 -0.00614348 -0.00471485 -0.01757670 0.00000000
20 0.00051613 0.00382440 -0.05089729 -0.07641630 0.00000000
21 0.00000000 0.00000001 -0.00000000 0.00000001 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00894099
23 0.00051609 0.00382424 -0.05089724 -0.07641638 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00050935
25 0.00576846 -0.01782341 -0.02599418 -0.17364249 0.00000000
26 0.90934680 -0.41267684 0.20067679 -0.26687232 0.00000000
27 0.29080332 -0.19007042 0.06087967 0.36587829 0.00000000
28 0.08764003 0.99830949 0.22170643 2.52317651 0.00000000
29 -0.00090922 -1.62205862 -0.59173691 5.44196636 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.01959598
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00111634
32 -0.01640101 -0.01297006 -0.00658751 -0.01043636 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.04350398
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00247832
35 -0.02437567 -0.07868097 -0.02309154 -0.20887328 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.48240395
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02748143
38 -0.00469260 -0.51305923 -0.16545999 -1.09330686 0.00000000
39 0.00061780 0.00003926 -0.00608879 0.00577741 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00347824
42 0.00061780 0.00003926 -0.00608880 0.00577741 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019815
44 0.00342287 0.00614348 -0.00471485 0.01757670 0.00000000
45 0.00051613 -0.00382440 -0.05089729 0.07641630 0.00000000
46 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00894099
48 0.00051609 -0.00382424 -0.05089724 0.07641638 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00050935
50 0.00576846 0.01782341 -0.02599418 0.17364249 0.00000000
6 7 8 9 10
1 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148
2 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384
3 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966
4 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577
5 0.00111634 0.00000000 0.01105921 0.00063193 0.00000000
6 -0.01959599 0.00000000 0.00063193 -0.01105922 0.00000000
7 0.00000000 0.00095907 0.00000000 0.00000000 0.00652011
8 0.00247832 0.00000000 -0.31980155 -0.01827379 0.00000000
9 -0.04350397 0.00000000 -0.01827379 0.31980167 0.00000000
10 0.00000000 -0.16467340 0.00000000 0.00000000 -0.07511813
11 0.02748143 0.00000000 -2.90080182 -0.16575478 0.00000000
12 -0.48240396 0.00000000 -0.16575476 2.90080212 0.00000000
13 0.00000000 -1.27462778 0.00000000 0.00000000 -2.03202369
14 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00019815 0.00000000 0.00036459 0.00002083 0.00000000
17 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014
18 -0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000
19 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454
20 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
22 -0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000
23 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991
24 0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000
25 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822
26 0.00000000 -0.51547355 0.00000000 0.00000000 0.57182148
27 0.00000000 -0.26121497 0.00000000 0.00000000 0.94143384
28 0.00000000 2.01714439 0.00000000 0.00000000 -1.50763966
29 0.00000000 -0.73432184 0.00000000 0.00000000 0.20315577
30 0.00111634 0.00000000 -0.01105921 -0.00063193 0.00000000
31 -0.01959599 0.00000000 -0.00063193 0.01105922 0.00000000
32 0.00000000 -0.00095907 0.00000000 0.00000000 -0.00652011
33 0.00247832 0.00000000 0.31980155 0.01827379 0.00000000
34 -0.04350397 0.00000000 0.01827379 -0.31980167 0.00000000
35 0.00000000 0.16467340 0.00000000 0.00000000 0.07511813
36 0.02748143 0.00000000 2.90080182 0.16575478 0.00000000
37 -0.48240396 0.00000000 0.16575476 -2.90080212 0.00000000
38 0.00000000 1.27462778 0.00000000 0.00000000 2.03202369
39 0.00000000 -0.03064171 0.00000000 0.00000000 0.04208016
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00019815 0.00000000 0.00036459 0.00002083 0.00000000
42 0.00000000 -0.03064170 0.00000000 0.00000000 0.04208014
43 0.00347824 0.00000000 0.00002083 -0.00036459 0.00000000
44 0.00000000 -0.03857785 0.00000000 0.00000000 0.05706454
45 0.00000000 -0.23557027 0.00000000 0.00000000 0.49952975
46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
47 0.00050935 0.00000000 -0.31961817 -0.01826331 0.00000000
48 0.00000000 -0.23557035 0.00000000 0.00000000 0.49952991
49 -0.00894101 0.00000000 -0.01826331 0.31961832 0.00000000
50 0.00000000 -0.53328183 0.00000000 0.00000000 0.19434822
11 12 13 14 15
1 -0.52589084 -0.82357903 -0.00000028 0.00000003 0.00000000
2 -3.17683408 -2.37281666 -0.00000029 0.00000003 0.00000000
3 -58.75574855 85.04616219 0.00000192 -0.00000022 0.00000000
4 -3.83613948 -0.51443849 -0.00000025 0.00000003 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937
7 -0.00262335 0.04114396 0.00000002 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123
9 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211
10 -1.27719742 0.73773754 -0.00000004 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02403740
13 -14.23223381 17.78568537 0.00000031 -0.00000004 0.00000000
14 0.00831264 -0.08070010 0.02548601 0.00000028 0.00000000
15 -0.00000000 -0.00000000 0.00000031 -0.02942845 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00481449
17 0.00831265 -0.08070008 -0.02548616 -0.00000026 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00027300
19 -0.04780126 -0.02339471 -0.00000009 0.00000001 0.00000000
20 0.39224794 -1.99557957 -0.46811632 -0.00000491 0.00000000
21 -0.00000000 0.00000001 -0.00000576 0.54053326 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.16458779
23 0.39224801 -1.99557977 0.46811496 0.00000506 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00933275
25 -0.37530076 -1.51185311 -0.00000066 0.00000008 0.00000000
26 0.52589084 0.82357903 -0.00000028 0.00000003 0.00000000
27 3.17683408 2.37281666 -0.00000029 0.00000003 0.00000000
28 58.75574855 -85.04616219 0.00000192 -0.00000022 0.00000000
29 3.83613948 0.51443849 -0.00000025 0.00000003 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.02168064
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00122937
32 -0.00262335 0.04114396 -0.00000002 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.62980123
34 0.00000000 0.00000000 0.00000000 0.00000000 0.03571211
35 -1.27719742 0.73773754 0.00000004 -0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.42391171
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02403740
38 -14.23223381 17.78568537 -0.00000031 0.00000004 0.00000000
39 -0.00831264 0.08070010 0.02548601 0.00000028 0.00000000
40 0.00000000 0.00000000 0.00000031 -0.02942845 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00481449
42 -0.00831265 0.08070008 -0.02548616 -0.00000026 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00027300
44 0.04780126 0.02339471 -0.00000009 0.00000001 0.00000000
45 -0.39224794 1.99557957 -0.46811632 -0.00000491 0.00000000
46 0.00000000 -0.00000001 -0.00000576 0.54053326 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.16458779
48 -0.39224801 1.99557977 0.46811496 0.00000506 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00933275
50 0.37530076 1.51185311 -0.00000066 0.00000008 0.00000000
16 17 18 19 20
1 0.00000000 -0.07263308 0.00000000 0.00000000 0.24677727
2 0.00000000 0.57975018 0.00000000 0.00000000 0.90684464
3 0.00000000 2.21215079 0.00000000 0.00000000 -2.59898174
4 0.00000000 -0.39177641 0.00000000 0.00000000 0.21981488
5 0.00122937 0.00000000 -0.06322797 0.00360487 0.00000000
6 -0.02168064 0.00000000 -0.00360487 -0.06322798 0.00000000
7 0.00000000 0.06929038 0.00000000 0.00000000 0.00023588
8 -0.03571211 0.00000000 0.89207623 -0.05086067 0.00000000
9 0.62980123 0.00000000 0.05086066 0.89207627 0.00000000
10 0.00000000 -0.32803857 0.00000000 0.00000000 -0.15019044
11 0.02403740 0.00000000 2.82660825 -0.16115569 0.00000000
12 -0.42391170 0.00000000 0.16115571 2.82660800 0.00000000
13 0.00000000 -1.73765158 0.00000000 0.00000000 -1.66709407
14 0.00000000 -0.06800904 0.00000000 0.00000000 0.12624212
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00027300 0.00000000 0.01445022 -0.00082386 0.00000000
17 0.00000000 -0.06800903 0.00000000 0.00000000 0.12624210
18 -0.00481449 0.00000000 0.00082386 0.01445023 0.00000000
19 0.00000000 -0.08052052 0.00000000 0.00000000 0.13328327
20 0.00000000 -0.39963137 0.00000000 0.00000000 1.35447550
21 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002
22 -0.00933275 0.00000000 1.36452059 -0.07779652 0.00000000
23 0.00000000 -0.39963163 0.00000000 0.00000000 1.35447581
24 0.16458778 0.00000000 0.07779652 1.36452060 0.00000000
25 0.00000000 -1.87487436 0.00000000 0.00000000 0.15630591
26 0.00000000 -0.07263308 0.00000000 0.00000000 0.24677727
27 0.00000000 0.57975018 0.00000000 0.00000000 0.90684464
28 0.00000000 2.21215079 0.00000000 0.00000000 -2.59898174
29 0.00000000 -0.39177641 0.00000000 0.00000000 0.21981488
30 0.00122937 0.00000000 0.06322797 -0.00360487 0.00000000
31 -0.02168064 0.00000000 0.00360487 0.06322798 0.00000000
32 0.00000000 -0.06929038 0.00000000 0.00000000 -0.00023588
33 -0.03571211 0.00000000 -0.89207623 0.05086067 0.00000000
34 0.62980123 0.00000000 -0.05086066 -0.89207627 0.00000000
35 0.00000000 0.32803857 0.00000000 0.00000000 0.15019044
36 0.02403740 0.00000000 -2.82660825 0.16115569 0.00000000
37 -0.42391170 0.00000000 -0.16115571 -2.82660800 0.00000000
38 0.00000000 1.73765158 0.00000000 0.00000000 1.66709407
39 0.00000000 -0.06800904 0.00000000 0.00000000 0.12624212
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00027300 0.00000000 0.01445022 -0.00082386 0.00000000
42 0.00000000 -0.06800903 0.00000000 0.00000000 0.12624210
43 0.00481449 0.00000000 0.00082386 0.01445023 0.00000000
44 0.00000000 -0.08052052 0.00000000 0.00000000 0.13328327
45 0.00000000 -0.39963137 0.00000000 0.00000000 1.35447550
46 0.00000000 0.00000002 0.00000000 0.00000000 -0.00000002
47 0.00933275 0.00000000 1.36452059 -0.07779652 0.00000000
48 0.00000000 -0.39963163 0.00000000 0.00000000 1.35447581
49 -0.16458778 0.00000000 0.07779652 1.36452060 0.00000000
50 0.00000000 -1.87487436 0.00000000 0.00000000 0.15630591
21 22 23 24 25
1 0.24589004 0.00000001 0.00000008 0.00000000 0.00000000
2 -9.74098373 -0.00000012 -0.00000106 0.00000000 0.00000000
3 -32.80322272 -0.00000440 -0.00003834 0.00000000 0.00000000
4 -2.10221003 0.00000004 0.00000038 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.04112866 -0.00234423
6 0.00000000 0.00000000 0.00000000 -0.00234423 0.04112866
7 -0.04954956 -0.00000000 -0.00000003 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.59775640 0.03407061
9 0.00000000 0.00000000 0.00000000 0.03407061 -0.59775640
10 -3.73317866 -0.00000013 -0.00000113 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.17863556 -0.01018178
12 0.00000000 0.00000000 0.00000000 -0.01018178 0.17863556
13 -8.50924309 -0.00000088 -0.00000766 0.00000000 0.00000000
14 -0.00501087 -0.00000039 -0.04025124 0.00000000 0.00000000
15 -0.00000000 -0.04647840 0.00000046 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.03047927 0.00173724
17 -0.00501087 0.00000041 0.04025142 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00173724 -0.03047927
19 -0.19309232 0.00000000 0.00000002 0.00000000 0.00000000
20 0.05362820 0.00001360 1.34501053 0.00000000 0.00000000
21 0.00000002 1.55308218 -0.00001544 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -1.16092812 -0.06616997
23 0.05362784 -0.00001314 -1.34500656 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.06616997 1.16092812
25 -2.46880779 0.00000010 0.00000090 0.00000000 0.00000000
26 -0.24589004 -0.00000001 -0.00000008 0.00000000 0.00000000
27 9.74098373 0.00000012 0.00000106 0.00000000 0.00000000
28 32.80322272 0.00000440 0.00003834 0.00000000 0.00000000
29 2.10221003 -0.00000004 -0.00000038 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.04112866 -0.00234423
31 0.00000000 0.00000000 0.00000000 -0.00234423 0.04112866
32 -0.04954956 -0.00000000 -0.00000003 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.59775640 0.03407061
34 0.00000000 0.00000000 0.00000000 0.03407061 -0.59775640
35 -3.73317866 -0.00000013 -0.00000113 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.17863556 -0.01018178
37 0.00000000 0.00000000 0.00000000 -0.01018178 0.17863556
38 -8.50924309 -0.00000088 -0.00000766 0.00000000 0.00000000
39 0.00501087 0.00000039 0.04025124 0.00000000 0.00000000
40 0.00000000 0.04647840 -0.00000046 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.03047927 -0.00173724
42 0.00501087 -0.00000041 -0.04025142 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.00173724 0.03047927
44 0.19309232 -0.00000000 -0.00000002 0.00000000 0.00000000
45 -0.05362820 -0.00001360 -1.34501053 0.00000000 0.00000000
46 -0.00000002 -1.55308218 0.00001544 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 1.16092812 0.06616997
48 -0.05362784 0.00001314 1.34500656 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 0.06616997 -1.16092812
50 2.46880779 -0.00000010 -0.00000090 0.00000000 0.00000000
26 27 28 29 30
1 -0.20856804 0.41822892 0.00000000 0.00000000 1.34401627
2 5.97588310 -2.18364695 0.00000000 0.00000000 28.72459131
3 75.54280957 -1.24264808 0.00000000 0.00000000 37.03365885
4 -0.14583047 0.18962150 0.00000000 0.00000000 1.07809326
5 0.00000000 0.00000000 -0.06530428 0.00370772 0.00000000
6 0.00000000 0.00000000 -0.00370772 -0.06530427 0.00000000
7 0.07304782 -0.07326624 0.00000000 0.00000000 0.08882473
8 0.00000000 0.00000000 3.70138690 -0.21015033 0.00000000
9 0.00000000 0.00000000 0.21015033 3.70138685 0.00000000
10 3.64291458 2.19170027 0.00000000 0.00000000 13.28672259
11 0.00000000 0.00000000 1.99481677 -0.11325792 0.00000000
12 0.00000000 0.00000000 0.11325793 1.99481669 0.00000000
13 15.51237136 1.49848302 0.00000000 0.00000000 8.59287016
14 -0.19010993 0.05309502 0.00000000 0.00000000 -0.04598530
15 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.08559867 -0.00485996 0.00000000
17 -0.19010990 0.05309503 0.00000000 0.00000000 -0.04598532
18 0.00000000 0.00000000 0.00485996 0.08559866 0.00000000
19 0.01705115 0.12788914 0.00000000 0.00000000 0.37472673
20 -3.92051696 0.18263652 0.00000000 0.00000000 -1.83118605
21 0.00000008 0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 1.85334271 -0.10522558 0.00000000
23 -3.92051824 0.18263652 0.00000000 0.00000000 -1.83118601
24 0.00000000 0.00000000 0.10522558 1.85334268 0.00000000
25 -0.93201996 2.46546917 0.00000000 0.00000000 2.02406330
26 0.20856804 0.41822892 0.00000000 0.00000000 -1.34401627
27 -5.97588310 -2.18364695 0.00000000 0.00000000 -28.72459131
28 -75.54280957 -1.24264808 0.00000000 0.00000000 -37.03365885
29 0.14583047 0.18962150 0.00000000 0.00000000 -1.07809326
30 0.00000000 0.00000000 0.06530428 -0.00370772 0.00000000
31 0.00000000 0.00000000 0.00370772 0.06530427 0.00000000
32 0.07304782 0.07326624 0.00000000 0.00000000 0.08882473
33 0.00000000 0.00000000 -3.70138690 0.21015033 0.00000000
34 0.00000000 0.00000000 -0.21015033 -3.70138685 0.00000000
35 3.64291458 -2.19170027 0.00000000 0.00000000 13.28672259
36 0.00000000 0.00000000 -1.99481677 0.11325792 0.00000000
37 0.00000000 0.00000000 -0.11325793 -1.99481669 0.00000000
38 15.51237136 -1.49848302 0.00000000 0.00000000 8.59287016
39 0.19010993 0.05309502 0.00000000 0.00000000 0.04598530
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 0.08559867 -0.00485996 0.00000000
42 0.19010990 0.05309503 0.00000000 0.00000000 0.04598532
43 0.00000000 0.00000000 0.00485996 0.08559866 0.00000000
44 -0.01705115 0.12788914 0.00000000 0.00000000 -0.37472673
45 3.92051696 0.18263652 0.00000000 0.00000000 1.83118605
46 -0.00000008 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 1.85334271 -0.10522558 0.00000000
48 3.92051824 0.18263652 0.00000000 0.00000000 1.83118601
49 0.00000000 0.00000000 0.10522558 1.85334268 0.00000000
50 0.93201996 2.46546917 0.00000000 0.00000000 -2.02406330
31 32 33 34 35
1 -6.60181580 -5.49555360 0.00000000 0.00000000 0.00000046
2 2.14480036 20.97857447 0.00000000 0.00000000 -0.00000019
3 2.50176543 47.88036155 0.00000000 0.00000000 -0.00000018
4 -0.20627366 -0.43782429 0.00000000 0.00000000 0.00000001
5 0.00000000 0.00000000 0.63113494 -0.03568200 0.00000000
6 0.00000000 0.00000000 0.03568200 0.63113494 0.00000000
7 0.00747336 0.55805854 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 -0.47040740 0.02659507 0.00000000
9 0.00000000 0.00000000 -0.02659507 -0.47040740 0.00000000
10 0.43303778 9.13772367 0.00000000 0.00000000 -0.00000001
11 0.00000000 0.00000000 0.16559360 -0.00936204 0.00000000
12 0.00000000 0.00000000 0.00936204 0.16559360 0.00000000
13 0.75391924 9.38069418 0.00000000 0.00000000 -0.00000004
14 -0.53869391 -0.66641974 0.00000000 0.00000000 0.59160889
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001475
16 0.00000000 0.00000000 0.33215911 -0.01877903 0.00000000
17 -0.53869398 -0.66641978 0.00000000 0.00000000 -0.59160879
18 0.00000000 0.00000000 0.01877903 0.33215911 0.00000000
19 -0.88457491 0.25724019 0.00000000 0.00000000 0.00000006
20 -1.57393163 -4.18283567 0.00000000 0.00000000 -0.21686618
21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000541
22 0.00000000 0.00000000 -0.16332039 0.00923352 0.00000000
23 -1.57393161 -4.18283565 0.00000000 0.00000000 0.21686640
24 0.00000000 0.00000000 -0.00923352 -0.16332040 0.00000000
25 -0.79020817 -1.37162538 0.00000000 0.00000000 0.00000007
26 -6.60181580 5.49555360 0.00000000 0.00000000 0.00000046
27 2.14480036 -20.97857447 0.00000000 0.00000000 -0.00000019
28 2.50176543 -47.88036155 0.00000000 0.00000000 -0.00000018
29 -0.20627366 0.43782429 0.00000000 0.00000000 0.00000001
30 0.00000000 0.00000000 0.63113494 -0.03568200 0.00000000
31 0.00000000 0.00000000 0.03568200 0.63113494 0.00000000
32 -0.00747336 0.55805854 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -0.47040740 0.02659507 0.00000000
34 0.00000000 0.00000000 -0.02659507 -0.47040740 0.00000000
35 -0.43303778 9.13772367 0.00000000 0.00000000 0.00000001
36 0.00000000 0.00000000 0.16559360 -0.00936204 0.00000000
37 0.00000000 0.00000000 0.00936204 0.16559360 0.00000000
38 -0.75391924 9.38069418 0.00000000 0.00000000 0.00000004
39 -0.53869391 0.66641974 0.00000000 0.00000000 0.59160889
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00001475
41 0.00000000 0.00000000 -0.33215911 0.01877903 0.00000000
42 -0.53869398 0.66641978 0.00000000 0.00000000 -0.59160879
43 0.00000000 0.00000000 -0.01877903 -0.33215911 0.00000000
44 -0.88457491 -0.25724019 0.00000000 0.00000000 0.00000006
45 -1.57393163 4.18283567 0.00000000 0.00000000 -0.21686618
46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000541
47 0.00000000 0.00000000 0.16332039 -0.00923352 0.00000000
48 -1.57393161 4.18283565 0.00000000 0.00000000 0.21686640
49 0.00000000 0.00000000 0.00923352 0.16332040 0.00000000
50 -0.79020817 1.37162538 0.00000000 0.00000000 0.00000007
36 37 38 39 40
1 0.00000005 -0.09439077 0.00000009 0.00000001 0.00000000
2 -0.00000002 1.88490215 -0.00000141 -0.00000016 0.00000000
3 -0.00000002 0.63889451 -0.00000219 -0.00000025 0.00000000
4 0.00000000 -0.08659699 -0.00000000 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69226441
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03906640
7 -0.00000000 1.00144030 -0.00000002 -0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47542057
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02682930
10 -0.00000000 -2.16235306 -0.00000062 -0.00000007 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11375645
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00641959
13 -0.00000000 -0.72871841 -0.00000045 -0.00000005 0.00000000
14 -0.00001277 -0.06516923 0.82017971 -0.00001587 0.00000000
15 0.68313106 0.00000000 0.00001833 0.94706189 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61261596
17 0.00001278 -0.06516923 -0.82017961 0.00001588 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03457162
19 0.00000001 -0.52408401 -0.00000002 -0.00000000 0.00000000
20 0.00000470 -0.13864006 -0.46284924 0.00000898 0.00000000
21 -0.25041589 -0.00000000 -0.00001034 -0.53445222 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37187853
23 -0.00000467 -0.13864005 0.46284962 -0.00000894 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02098614
25 0.00000001 -1.57876714 0.00000002 0.00000000 0.00000000
26 0.00000005 -0.09439077 -0.00000009 -0.00000001 0.00000000
27 -0.00000002 1.88490215 0.00000141 0.00000016 0.00000000
28 -0.00000002 0.63889451 0.00000219 0.00000025 0.00000000
29 0.00000000 -0.08659699 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69226441
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03906640
32 0.00000000 -1.00144030 -0.00000002 -0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47542057
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02682930
35 0.00000000 2.16235306 -0.00000062 -0.00000007 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11375645
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00641959
38 0.00000000 0.72871841 -0.00000045 -0.00000005 0.00000000
39 -0.00001277 -0.06516923 -0.82017971 0.00001587 0.00000000
40 0.68313106 0.00000000 -0.00001833 -0.94706189 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61261596
42 0.00001278 -0.06516923 0.82017961 -0.00001588 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03457162
44 0.00000001 -0.52408401 0.00000002 0.00000000 0.00000000
45 0.00000470 -0.13864006 0.46284924 -0.00000898 0.00000000
46 -0.25041589 -0.00000000 0.00001034 0.53445222 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37187853
48 -0.00000467 -0.13864005 -0.46284962 0.00000894 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02098614
50 0.00000001 -1.57876714 -0.00000002 -0.00000000 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.97044288 -4.78633394
2 0.00000000 0.00000000 0.00000000 -20.03786851 3.97036586
3 0.00000000 0.00000000 0.00000000 -10.60250320 2.00039254
4 0.00000000 0.00000000 0.00000000 -0.74581552 -0.16324215
5 -0.03906640 -0.60682795 -0.03439658 0.00000000 0.00000000
6 0.69226442 -0.03439658 0.60682795 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27590328 -0.09898141
8 0.02682930 3.27270468 0.18550539 0.00000000 0.00000000
9 -0.47542057 0.18550539 -3.27270471 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.98327355 0.67134875
11 -0.00641959 0.75204171 0.04262768 0.00000000 0.00000000
12 0.11375645 0.04262768 -0.75204171 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.87562393 0.38561225
14 0.00000000 0.00000000 0.00000000 0.00681670 -1.77249636
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 0.03457162 1.00464970 0.05694615 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00681673 -1.77249636
18 -0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.63910326 -1.26286430
20 0.00000000 0.00000000 0.00000000 0.26029330 -1.39872771
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.02098614 1.02368200 0.05802495 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26029328 -1.39872771
24 0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76992116 -0.89341735
26 0.00000000 0.00000000 0.00000000 3.97044288 -4.78633394
27 0.00000000 0.00000000 0.00000000 20.03786851 3.97036586
28 0.00000000 0.00000000 0.00000000 10.60250320 2.00039254
29 0.00000000 0.00000000 0.00000000 0.74581552 -0.16324215
30 -0.03906640 0.60682795 0.03439658 0.00000000 0.00000000
31 0.69226442 0.03439658 -0.60682795 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27590328 0.09898141
33 0.02682930 -3.27270468 -0.18550539 0.00000000 0.00000000
34 -0.47542057 -0.18550539 3.27270471 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.98327355 -0.67134875
36 -0.00641959 -0.75204171 -0.04262768 0.00000000 0.00000000
37 0.11375645 -0.04262768 0.75204171 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.87562393 -0.38561225
39 0.00000000 0.00000000 0.00000000 -0.00681670 -1.77249636
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.03457162 1.00464970 0.05694615 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00681673 -1.77249636
43 0.61261596 0.05694615 -1.00464969 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.63910326 -1.26286430
45 0.00000000 0.00000000 0.00000000 -0.26029330 -1.39872771
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
47 0.02098614 1.02368200 0.05802495 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26029328 -1.39872771
49 -0.37187854 0.05802495 -1.02368201 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76992116 -0.89341735
46 47 48 49 50
1 0.00000000 0.00000000 2.59594638 -5.93488085 14.50116617
2 0.00000000 0.00000000 -19.07839082 0.23975426 9.68241630
3 0.00000000 0.00000000 -31.37147000 0.32378435 -4.39222356
4 0.00000000 0.00000000 0.35905303 -0.03806027 0.65325760
5 -1.11733934 -0.06300628 0.00000000 0.00000000 0.00000000
6 -0.06300628 1.11733933 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.41127275 -0.19250216 3.00505882
8 0.10062856 0.00567440 0.00000000 0.00000000 0.00000000
9 0.00567440 -0.10062855 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.30230010 1.11590523 6.06941489
11 0.47805312 0.02695721 0.00000000 0.00000000 0.00000000
12 0.02695721 -0.47805311 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -6.02107736 0.02763124 -0.25428273
14 0.00000000 0.00000000 1.77689886 -0.49594238 0.84676672
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
16 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77689889 -0.49594238 0.84676672
18 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.61411272 1.22570556 3.61435401
20 0.00000000 0.00000000 3.28478346 -0.20724922 1.02042238
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.28478344 -0.20724922 1.02042238
24 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35176154 0.10909228 1.86282094
26 0.00000000 0.00000000 -2.59594638 -5.93488085 -14.50116617
27 0.00000000 0.00000000 19.07839082 0.23975426 -9.68241630
28 0.00000000 0.00000000 31.37147000 0.32378435 4.39222356
29 0.00000000 0.00000000 -0.35905303 -0.03806027 -0.65325760
30 1.11733934 0.06300628 0.00000000 0.00000000 0.00000000
31 0.06300628 -1.11733933 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.41127275 0.19250216 3.00505882
33 -0.10062856 -0.00567440 0.00000000 0.00000000 0.00000000
34 -0.00567440 0.10062855 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.30230010 -1.11590523 6.06941489
36 -0.47805312 -0.02695721 0.00000000 0.00000000 0.00000000
37 -0.02695721 0.47805311 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -6.02107736 -0.02763124 -0.25428273
39 0.00000000 0.00000000 -1.77689886 -0.49594238 -0.84676672
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -1.30119423 -0.07337378 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77689889 -0.49594238 -0.84676672
43 -0.07337378 1.30119424 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.61411272 1.22570556 -3.61435401
45 0.00000000 0.00000000 -3.28478346 -0.20724922 -1.02042238
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
47 0.31165374 0.01757402 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.28478344 -0.20724922 -1.02042238
49 0.01757402 -0.31165374 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35176154 0.10909228 -1.86282094
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.57084175
2 -0.07031619
3 -0.02835921
4 0.03295570
5 0.03394987
6 0.03394999
7 0.13505165
8 0.17039144
9 0.17039150
10 0.19656120
11 0.24428111
12 0.35449490
13 0.54752344
14 0.54752595
15 0.59122347
16 0.59122355
17 0.59267847
18 0.66270019
19 0.66270027
20 0.73736936
21 0.80155829
22 0.82918485
23 0.82918683
24 0.84210332
25 0.84210342
26 0.99614048
27 1.46259777
28 1.59071055
29 1.59071063
30 1.99068886
31 2.45826830
32 2.62130426
33 3.02549269
34 3.02549274
35 3.08235897
36 3.08236068
37 3.71238854
38 3.88879171
39 3.88879358
40 3.89733413
41 3.89733419
42 3.99402656
43 3.99402663
44 4.62984717
45 5.01249319
46 5.18332845
47 5.18332849
48 5.20893666
49 5.42628451
50 9.33539349
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7380154021 au
GIC Ensemble energy: -0.6098127460 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.3106710318 au
Kinetic energy state 2: 0.6608094192 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8579476155 au
Potential energy state 2: -1.7038209754 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4233072415 au
Hartree energy state 2: 0.5706487524 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5789692648 au
Exchange energy state 2: -0.2113609048 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0949459563 au
Correlation energy state 2: -0.0613028480 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: -1.0835988490 au
Individual energy state 2: -0.0307408424 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0528580066 au
x energy contribution : 0.3676083600 au
c energy contribution : 0.0336431083 au
xc energy contribution : 0.4012514684 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 28.6497256418 eV
x energy contribution : 10.0031329887 eV
c energy contribution : 0.9154756079 eV
xc energy contribution : 10.9186085966 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 = 43.719 seconds
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