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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.05.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 0.95000000
2 0.05000000
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 0.015240 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 1.012441 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.481 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 | 16.8428567705 | -0.7998420312 | -0.1012633259 | 0.053057 | 2.000019 |
| 2 | -1.1020342705 | -0.5374619983 | -0.0874395339 | 0.029522 | 2.000000 |
| 3 | -1.1030545363 | -0.5427943871 | -0.0879386162 | 0.018017 | 2.000000 |
| 4 | -1.1034299341 | -0.5453934789 | -0.0882421199 | 0.001914 | 2.000000 |
| 5 | -1.1034379765 | -0.5465499223 | -0.0883431703 | 0.000023 | 2.000000 |
| 6 | -1.1034379809 | -0.5465571702 | -0.0883443664 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4198045611 au
Kinetic energy: 1.0942487893 au
Potential energy: -3.5140533504 au
-------------------------------------------------
Two-electron energy: 0.6020808659 au
Coulomb energy: 1.2369824025 au
Exchange energy: -0.5465571702 au
Correlation energy: -0.0883443664 au
-------------------------------------------------
Electronic energy: -1.8177236952 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.1034379809 au
-------------------------------------------------
KS HOMO energy: -11.093074 eV
KS LUMO energy: -0.332164 eV
KS HOMO-LUMO gap: 10.760910 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.82203361 0.24103377 0.13637285 -0.24542256 0.00000000
2 -0.27964287 0.22231944 0.02585804 0.75348990 0.00000000
3 -0.12194805 -0.66926483 0.49926828 5.68920984 0.00000000
4 -0.00400427 3.40880143 -0.68439560 4.93621642 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553
7 -0.01121673 -0.00712571 0.00558040 0.01118065 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072
10 -0.01226439 -0.02101096 0.00137698 0.33826748 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889
13 -0.00152075 -0.25457263 0.05053913 2.05167155 0.00000000
14 -0.00001134 0.00160045 -0.01083891 0.00930558 0.00000000
15 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00011591
17 -0.00001138 0.00160046 -0.01083890 0.00930556 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00200679
19 -0.00101953 0.00112003 -0.01155155 0.02358600 0.00000000
20 -0.00510004 0.03875221 -0.08459099 0.10368720 0.00000000
21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012701
23 -0.00510008 0.03875226 -0.08459103 0.10368717 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00219891
25 -0.00456412 0.03958622 -0.09092135 0.26918152 0.00000000
26 -0.82203361 -0.24103377 0.13637285 0.24542256 0.00000000
27 -0.27964287 -0.22231944 0.02585804 -0.75348990 0.00000000
28 -0.12194805 0.66926483 0.49926828 -5.68920984 0.00000000
29 -0.00400427 -3.40880143 -0.68439560 -4.93621642 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112833
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01953553
32 0.01121673 -0.00712571 -0.00558040 0.01118065 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00024089
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00417072
35 0.01226439 -0.02101096 -0.00137698 0.33826748 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02920645
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.50566889
38 0.00152075 -0.25457263 -0.05053913 2.05167155 0.00000000
39 -0.00001134 -0.00160045 -0.01083891 -0.00930558 0.00000000
40 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011591
42 -0.00001138 -0.00160046 -0.01083890 -0.00930556 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00200679
44 -0.00101953 -0.00112003 -0.01155155 -0.02358600 0.00000000
45 -0.00510004 -0.03875221 -0.08459099 -0.10368720 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00012701
48 -0.00510008 -0.03875226 -0.08459103 -0.10368717 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00219891
50 -0.00456412 -0.03958622 -0.09092135 -0.26918152 0.00000000
6 7 8 9 10
1 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428
2 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712
3 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173776
4 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649
5 0.01953552 0.00000000 -0.00080059 0.01369651 0.00000000
6 0.00112833 0.00000000 0.01369651 0.00080059 0.00000000
7 0.00000000 -0.00537764 0.00000000 0.00000000 0.00567771
8 0.00417076 0.00000000 0.01999901 -0.34214415 0.00000000
9 0.00024090 0.00000000 -0.34214421 -0.01999900 0.00000000
10 0.00000000 0.17691603 0.00000000 0.00000000 -0.07341041
11 0.50566889 0.00000000 0.17406421 -2.97790073 0.00000000
12 0.02920645 0.00000000 -2.97790084 -0.17406421 0.00000000
13 0.00000000 1.43481499 0.00000000 0.00000000 -2.01447479
14 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000
17 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326
18 0.00011591 0.00000000 0.00008083 0.00000473 0.00000000
19 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435
20 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
22 -0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000
23 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262
24 -0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000
25 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316
26 0.00000000 0.53552079 0.00000000 0.00000000 0.60683428
27 0.00000000 0.23443185 0.00000000 0.00000000 1.00207712
28 0.00000000 -2.04151004 0.00000000 0.00000000 -1.69173775
29 0.00000000 0.66290854 0.00000000 0.00000000 0.22603649
30 0.01953552 0.00000000 0.00080059 -0.01369651 0.00000000
31 0.00112833 0.00000000 -0.01369651 -0.00080059 0.00000000
32 0.00000000 0.00537764 0.00000000 0.00000000 -0.00567771
33 0.00417076 0.00000000 -0.01999901 0.34214415 0.00000000
34 0.00024090 0.00000000 0.34214421 0.01999900 0.00000000
35 0.00000000 -0.17691603 0.00000000 0.00000000 0.07341041
36 0.50566889 0.00000000 -0.17406421 2.97790073 0.00000000
37 0.02920645 0.00000000 2.97790084 0.17406421 0.00000000
38 0.00000000 -1.43481499 0.00000000 0.00000000 2.01447479
39 0.00000000 0.03269447 0.00000000 0.00000000 0.04733323
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00200680 0.00000000 -0.00000472 0.00008084 0.00000000
42 0.00000000 0.03269449 0.00000000 0.00000000 0.04733326
43 -0.00011591 0.00000000 0.00008083 0.00000473 0.00000000
44 0.00000000 0.03921415 0.00000000 0.00000000 0.06155435
45 0.00000000 0.24302992 0.00000000 0.00000000 0.55748280
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000001
47 0.00219902 0.00000000 0.02084445 -0.35660802 0.00000000
48 0.00000000 0.24302990 0.00000000 0.00000000 0.55748262
49 0.00012701 0.00000000 -0.35660809 -0.02084445 0.00000000
50 0.00000000 0.60421410 0.00000000 0.00000000 0.23391316
11 12 13 14 15
1 0.39159145 0.89636660 0.00000013 -0.00000002 -0.06018159
2 3.08713799 2.98352387 0.00000057 -0.00000010 0.72843690
3 72.38954300 -75.53565562 -0.00000015 0.00000003 2.02850012
4 3.31930451 0.92803024 -0.00000006 0.00000001 -0.35793914
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.01061098 -0.04046607 0.00000002 -0.00000000 0.06710062
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 1.49143034 -0.52634100 -0.00000014 0.00000002 -0.38684859
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 17.03933260 -15.46360067 -0.00000136 0.00000023 -1.80134072
14 -0.02175597 0.08314391 0.03086314 -0.00174997 -0.06436032
15 -0.00000000 -0.00000000 -0.00202069 -0.03563763 -0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.02175595 0.08314394 -0.03086309 0.00174996 -0.06436027
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.05181537 0.03750179 0.00000003 -0.00000000 -0.07949549
20 -0.69894787 2.01597193 -0.46933144 0.02661150 -0.33475152
21 -0.00000000 0.00000001 0.03072837 0.54193758 0.00000002
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.69894780 2.01597173 0.46933200 -0.02661160 -0.33475191
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.20860728 1.65270004 -0.00000060 0.00000010 -1.91416456
26 -0.39159145 -0.89636660 0.00000013 -0.00000002 -0.06018159
27 -3.08713799 -2.98352387 0.00000057 -0.00000010 0.72843690
28 -72.38954300 75.53565562 -0.00000015 0.00000003 2.02850012
29 -3.31930451 -0.92803024 -0.00000006 0.00000001 -0.35793914
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.01061098 -0.04046607 -0.00000002 0.00000000 -0.06710062
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 1.49143034 -0.52634100 0.00000014 -0.00000002 0.38684859
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 17.03933260 -15.46360067 0.00000136 -0.00000023 1.80134072
39 0.02175597 -0.08314391 0.03086314 -0.00174997 -0.06436032
40 0.00000000 0.00000000 -0.00202069 -0.03563763 -0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.02175595 -0.08314394 -0.03086309 0.00174996 -0.06436027
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 -0.05181537 -0.03750179 0.00000003 -0.00000000 -0.07949549
45 0.69894787 -2.01597193 -0.46933144 0.02661150 -0.33475152
46 0.00000000 -0.00000001 0.03072837 0.54193758 0.00000002
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.69894780 -2.01597173 0.46933200 -0.02661160 -0.33475191
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 -0.20860728 -1.65270004 -0.00000060 0.00000010 -1.91416456
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.34168743
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.78220495
3 0.00000000 0.00000000 0.00000000 0.00000000 2.65941158
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.22705238
5 -0.00187007 0.03294956 0.00427904 -0.06208885 0.00000000
6 0.03294955 0.00187007 -0.06208886 -0.00427904 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00129420
8 0.03634230 -0.64033103 -0.06610252 0.95914826 0.00000000
9 -0.64033104 -0.03634230 0.95914816 0.06610252 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.14019203
11 -0.02277005 0.40119549 -0.19188045 2.78418728 0.00000000
12 0.40119550 0.02277005 2.78418713 0.19188046 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.54570772
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622897
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00056740 0.00999721 -0.00101302 0.01469891 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622898
18 0.00999720 0.00056740 0.01469890 0.00101302 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044480
20 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058923
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
22 0.00943634 -0.16626306 -0.09604833 1.39366224 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058902
24 -0.16626303 -0.00943634 1.39366218 0.09604833 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.24807403
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.34168743
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.78220495
28 0.00000000 0.00000000 0.00000000 0.00000000 2.65941158
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22705238
30 -0.00187007 0.03294956 -0.00427904 0.06208885 0.00000000
31 0.03294955 0.00187007 0.06208886 0.00427904 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00129420
33 0.03634230 -0.64033103 0.06610252 -0.95914826 0.00000000
34 -0.64033104 -0.03634230 -0.95914816 -0.06610252 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.14019203
36 -0.02277005 0.40119549 0.19188045 -2.78418728 0.00000000
37 0.40119550 0.02277005 -2.78418713 -0.19188046 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 -1.54570772
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622897
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00056740 -0.00999721 -0.00101302 0.01469891 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.13622898
43 -0.00999720 -0.00056740 0.01469890 0.00101302 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.15044480
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058923
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000001
47 -0.00943634 0.16626306 -0.09604833 1.39366224 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.38058902
49 0.16626303 0.00943634 1.39366218 0.09604833 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.24807403
21 22 23 24 25
1 -0.23209804 0.00000023 0.00000002 0.00000000 0.00000000
2 10.39128914 -0.00001949 -0.00000211 0.00000000 0.00000000
3 40.03675946 -0.00005787 -0.00000618 0.00000000 0.00000000
4 1.95219642 -0.00000387 -0.00000042 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00287105 0.04398424
6 0.00000000 0.00000000 0.00000000 0.04398423 0.00287105
7 0.05621402 -0.00000009 -0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03913914 -0.59960731
9 0.00000000 0.00000000 0.00000000 -0.59960729 -0.03913914
10 4.19829993 -0.00000756 -0.00000082 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01126903 0.17264028
12 0.00000000 0.00000000 0.00000000 0.17264023 0.01126903
13 9.92275783 -0.00001521 -0.00000163 0.00000000 0.00000000
14 -0.01119809 -0.04364154 0.00020447 0.00000000 0.00000000
15 -0.00000001 -0.00023610 -0.05039281 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00215679 -0.03304179
17 -0.01119795 0.04364146 -0.00020448 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03304179 -0.00215679
19 0.19391863 -0.00000040 -0.00000004 0.00000000 0.00000000
20 -0.48097427 1.34689592 -0.00631051 0.00000000 0.00000000
21 0.00000034 0.00728675 1.55526138 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.07585137 1.16203460
23 -0.48097952 -1.34689587 0.00631051 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16203461 0.07585137
25 2.35153700 -0.00000497 -0.00000054 0.00000000 0.00000000
26 0.23209804 -0.00000023 -0.00000002 0.00000000 0.00000000
27 -10.39128914 0.00001949 0.00000211 0.00000000 0.00000000
28 -40.03675946 0.00005787 0.00000618 0.00000000 0.00000000
29 -1.95219642 0.00000387 0.00000042 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00287105 0.04398424
31 0.00000000 0.00000000 0.00000000 0.04398423 0.00287105
32 0.05621402 -0.00000009 -0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03913914 -0.59960731
34 0.00000000 0.00000000 0.00000000 -0.59960729 -0.03913914
35 4.19829993 -0.00000756 -0.00000082 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01126903 0.17264028
37 0.00000000 0.00000000 0.00000000 0.17264023 0.01126903
38 9.92275783 -0.00001521 -0.00000163 0.00000000 0.00000000
39 0.01119809 0.04364154 -0.00020447 0.00000000 0.00000000
40 0.00000001 0.00023610 0.05039281 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00215679 0.03304179
42 0.01119795 -0.04364146 0.00020448 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.03304179 0.00215679
44 -0.19391863 0.00000040 0.00000004 0.00000000 0.00000000
45 0.48097427 -1.34689592 0.00631051 0.00000000 0.00000000
46 -0.00000034 -0.00728675 -1.55526138 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.07585137 -1.16203460
48 0.48097952 1.34689587 -0.00631051 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -1.16203461 -0.07585137
50 -2.35153700 0.00000497 0.00000054 0.00000000 0.00000000
26 27 28 29 30
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2 -5.30156255 2.18199538 0.00000000 0.00000000 -29.30540408
3 -70.79308213 1.18415935 0.00000000 0.00000000 -37.90611657
4 0.31084959 -0.18022227 0.00000000 0.00000000 -1.03489723
5 0.00000000 0.00000000 -0.00444919 -0.07767870 0.00000000
6 0.00000000 0.00000000 0.07767867 -0.00444920 0.00000000
7 -0.07325098 0.08669608 0.00000000 0.00000000 -0.09593698
8 0.00000000 0.00000000 0.21263341 3.71237651 0.00000000
9 0.00000000 0.00000000 -3.71237650 0.21263341 0.00000000
10 -3.32475120 -2.21305972 0.00000000 0.00000000 -13.55694090
11 0.00000000 0.00000000 0.11141577 1.94521301 0.00000000
12 0.00000000 0.00000000 -1.94521305 0.11141577 0.00000000
13 -14.36773246 -1.46115286 0.00000000 0.00000000 -8.73438905
14 0.19689072 -0.05207132 0.00000000 0.00000000 0.06375297
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00490600 0.08565398 0.00000000
17 0.19689071 -0.05207135 0.00000000 0.00000000 0.06375290
18 0.00000000 0.00000000 -0.08565401 0.00490599 0.00000000
19 -0.00127915 -0.12517440 0.00000000 0.00000000 -0.39147511
20 3.90013376 -0.16747093 0.00000000 0.00000000 1.95249243
21 0.00000003 -0.00000000 0.00000000 0.00000000 -0.00000000
22 0.00000000 0.00000000 0.10503816 1.83386604 0.00000000
23 3.90013329 -0.16747090 0.00000000 0.00000000 1.95249249
24 0.00000000 0.00000000 -1.83386606 0.10503816 0.00000000
25 1.15717214 -2.42862441 0.00000000 0.00000000 -1.95725915
26 -0.26339716 -0.44637658 0.00000000 0.00000000 1.23395027
27 5.30156255 2.18199538 0.00000000 0.00000000 29.30540408
28 70.79308213 1.18415935 0.00000000 0.00000000 37.90611657
29 -0.31084959 -0.18022227 0.00000000 0.00000000 1.03489723
30 0.00000000 0.00000000 0.00444919 0.07767870 0.00000000
31 0.00000000 0.00000000 -0.07767867 0.00444920 0.00000000
32 -0.07325098 -0.08669608 0.00000000 0.00000000 -0.09593698
33 0.00000000 0.00000000 -0.21263341 -3.71237651 0.00000000
34 0.00000000 0.00000000 3.71237650 -0.21263341 0.00000000
35 -3.32475120 2.21305972 0.00000000 0.00000000 -13.55694090
36 0.00000000 0.00000000 -0.11141577 -1.94521301 0.00000000
37 0.00000000 0.00000000 1.94521305 -0.11141577 0.00000000
38 -14.36773246 1.46115286 0.00000000 0.00000000 -8.73438905
39 -0.19689072 -0.05207132 0.00000000 0.00000000 -0.06375297
40 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 0.00000000 0.00000000 0.00490600 0.08565398 0.00000000
42 -0.19689071 -0.05207135 0.00000000 0.00000000 -0.06375290
43 0.00000000 0.00000000 -0.08565401 0.00490599 0.00000000
44 0.00127915 -0.12517440 0.00000000 0.00000000 0.39147511
45 -3.90013376 -0.16747093 0.00000000 0.00000000 -1.95249243
46 -0.00000003 -0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.10503816 1.83386604 0.00000000
48 -3.90013329 -0.16747090 0.00000000 0.00000000 -1.95249249
49 0.00000000 0.00000000 -1.83386606 0.10503816 0.00000000
50 -1.15717214 -2.42862441 0.00000000 0.00000000 1.95725915
31 32 33 34 35
1 6.68477216 -5.57686249 0.00000000 0.00000000 -0.00000113
2 -2.25716868 20.43922268 0.00000000 0.00000000 0.00000050
3 -2.48772476 46.41876034 0.00000000 0.00000000 0.00000041
4 0.20463134 -0.45034338 0.00000000 0.00000000 -0.00000003
5 0.00000000 0.00000000 0.03562494 -0.63228506 0.00000000
6 0.00000000 0.00000000 -0.63228507 -0.03562494 0.00000000
7 -0.02145044 0.56781064 0.00000000 0.00000000 0.00000002
8 0.00000000 0.00000000 -0.02590026 0.45968764 0.00000000
9 0.00000000 0.00000000 0.45968767 0.02590025 0.00000000
10 -0.40407339 8.84502680 0.00000000 0.00000000 0.00000010
11 0.00000000 0.00000000 0.00902069 -0.16010271 0.00000000
12 0.00000000 0.00000000 -0.16010272 -0.00902069 0.00000000
13 -0.72721378 9.06347302 0.00000000 0.00000000 0.00000011
14 0.56828647 -0.69028696 0.00000000 0.00000000 0.59134966
15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00068569
16 0.00000000 0.00000000 0.01862962 -0.33064558 0.00000000
17 0.56828630 -0.69028695 0.00000000 0.00000000 -0.59134998
18 0.00000000 0.00000000 -0.33064557 -0.01862962 0.00000000
19 0.91468005 0.23677159 0.00000000 0.00000000 -0.00000017
20 1.57087206 -4.11566616 0.00000000 0.00000000 -0.21256263
21 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00024647
22 0.00000000 0.00000000 -0.00900367 0.15980065 0.00000000
23 1.57087212 -4.11566614 0.00000000 0.00000000 0.21256208
24 0.00000000 0.00000000 0.15980064 0.00900367 0.00000000
25 0.82036514 -1.40813021 0.00000000 0.00000000 -0.00000014
26 6.68477216 5.57686249 0.00000000 0.00000000 -0.00000113
27 -2.25716868 -20.43922268 0.00000000 0.00000000 0.00000050
28 -2.48772476 -46.41876034 0.00000000 0.00000000 0.00000041
29 0.20463134 0.45034338 0.00000000 0.00000000 -0.00000003
30 0.00000000 0.00000000 0.03562494 -0.63228506 0.00000000
31 0.00000000 0.00000000 -0.63228507 -0.03562494 0.00000000
32 0.02145044 0.56781064 0.00000000 0.00000000 -0.00000002
33 0.00000000 0.00000000 -0.02590026 0.45968764 0.00000000
34 0.00000000 0.00000000 0.45968767 0.02590025 0.00000000
35 0.40407339 8.84502680 0.00000000 0.00000000 -0.00000010
36 0.00000000 0.00000000 0.00902069 -0.16010271 0.00000000
37 0.00000000 0.00000000 -0.16010272 -0.00902069 0.00000000
38 0.72721378 9.06347302 0.00000000 0.00000000 -0.00000011
39 0.56828647 0.69028696 0.00000000 0.00000000 0.59134966
40 0.00000001 0.00000000 0.00000000 0.00000000 0.00068569
41 0.00000000 0.00000000 -0.01862962 0.33064558 0.00000000
42 0.56828630 0.69028695 0.00000000 0.00000000 -0.59134998
43 0.00000000 0.00000000 0.33064557 0.01862962 0.00000000
44 0.91468005 -0.23677159 0.00000000 0.00000000 -0.00000017
45 1.57087206 4.11566616 0.00000000 0.00000000 -0.21256263
46 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00024647
47 0.00000000 0.00000000 0.00900367 -0.15980065 0.00000000
48 1.57087212 4.11566614 0.00000000 0.00000000 0.21256208
49 0.00000000 0.00000000 -0.15980064 -0.00900367 0.00000000
50 0.82036514 1.40813021 0.00000000 0.00000000 -0.00000014
36 37 38 39 40
1 0.00000013 0.14441238 0.00000027 -0.00000003 0.00000000
2 -0.00000006 1.80329953 0.00000495 -0.00000055 0.00000000
3 -0.00000005 0.58126472 0.00000533 -0.00000060 0.00000000
4 0.00000000 -0.08061378 0.00000008 -0.00000001 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.04017767
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053014
7 -0.00000000 1.00392217 -0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740665
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47103569
10 -0.00000001 -2.15499311 0.00000226 -0.00000025 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00651399
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11195544
13 -0.00000001 -0.72000323 0.00000116 -0.00000013 0.00000000
14 0.00059385 -0.04284332 0.82000566 0.00085427 0.00000000
15 -0.68283196 -0.00000000 0.00098641 -0.94686113 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03567745
17 -0.00059381 -0.04284330 -0.82000593 -0.00085424 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61318520
19 0.00000002 -0.52802410 0.00000015 -0.00000002 0.00000000
20 -0.00021342 -0.10852827 -0.45728475 -0.00047634 0.00000000
21 0.24544589 0.00000000 -0.00055008 0.52802659 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02137749
23 0.00021348 -0.10852827 0.45728395 0.00047643 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36741316
25 0.00000002 -1.53382946 0.00000015 -0.00000002 0.00000000
26 0.00000013 0.14441238 -0.00000027 0.00000003 0.00000000
27 -0.00000006 1.80329953 -0.00000495 0.00000055 0.00000000
28 -0.00000005 0.58126472 -0.00000533 0.00000060 0.00000000
29 0.00000000 -0.08061378 -0.00000008 0.00000001 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.04017767
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69053014
32 0.00000000 -1.00392217 -0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02740665
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47103570
35 0.00000001 2.15499311 0.00000226 -0.00000025 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00651399
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11195544
38 0.00000001 0.72000323 0.00000116 -0.00000013 0.00000000
39 0.00059385 -0.04284332 -0.82000566 -0.00085427 0.00000000
40 -0.68283196 -0.00000000 -0.00098641 0.94686113 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03567745
42 -0.00059381 -0.04284330 0.82000593 0.00085424 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61318520
44 0.00000002 -0.52802410 -0.00000015 0.00000002 0.00000000
45 -0.00021342 -0.10852827 0.45728475 0.00047634 0.00000000
46 0.24544589 0.00000000 0.00055008 -0.52802659 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02137749
48 0.00021348 -0.10852827 -0.45728395 -0.00047643 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36741316
50 0.00000002 -1.53382946 -0.00000015 0.00000002 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -4.02047517 -4.87466363
2 0.00000000 0.00000000 0.00000000 -19.99368518 3.94210360
3 0.00000000 0.00000000 0.00000000 -10.52680161 1.97141733
4 0.00000000 0.00000000 0.00000000 -0.73531638 -0.16122581
5 -0.69053014 0.03384036 -0.58371254 0.00000000 0.00000000
6 -0.04017767 -0.58371258 -0.03384035 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.25100127 -0.10308557
8 0.47103570 -0.18765293 3.23682684 0.00000000 0.00000000
9 0.02740665 3.23682687 0.18765293 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.96348796 0.69638787
11 -0.11195544 -0.04226235 0.72898359 0.00000000 0.00000000
12 -0.00651399 0.72898360 0.04226235 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.85114991 0.37212342
14 0.00000000 0.00000000 0.00000000 0.01204535 -1.77951126
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
16 0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.01204516 -1.77951121
18 0.03567745 1.02971594 0.05969711 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.65883192 -1.20322097
20 0.00000000 0.00000000 0.00000000 0.26630839 -1.37936974
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
22 -0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26630851 -1.37936975
24 -0.02137749 1.00305504 0.05815146 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.75288603 -0.88057610
26 0.00000000 0.00000000 0.00000000 4.02047517 -4.87466363
27 0.00000000 0.00000000 0.00000000 19.99368518 3.94210360
28 0.00000000 0.00000000 0.00000000 10.52680161 1.97141733
29 0.00000000 0.00000000 0.00000000 0.73531638 -0.16122581
30 -0.69053014 -0.03384036 0.58371254 0.00000000 0.00000000
31 -0.04017767 0.58371258 0.03384035 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.25100127 0.10308557
33 0.47103570 0.18765293 -3.23682684 0.00000000 0.00000000
34 0.02740665 -3.23682687 -0.18765293 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.96348796 -0.69638787
36 -0.11195544 0.04226235 -0.72898359 0.00000000 0.00000000
37 -0.00651399 -0.72898360 -0.04226235 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.85114991 -0.37212342
39 0.00000000 0.00000000 0.00000000 -0.01204535 -1.77951126
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
41 -0.61318519 -0.05969711 1.02971598 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.01204516 -1.77951121
43 -0.03567745 1.02971594 0.05969711 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.65883192 -1.20322097
45 0.00000000 0.00000000 0.00000000 -0.26630839 -1.37936974
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
47 0.36741314 -0.05815146 1.00305503 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26630851 -1.37936975
49 0.02137749 1.00305504 0.05815146 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.75288603 -0.88057610
46 47 48 49 50
1 0.00000000 0.00000000 2.63739795 -5.76951294 14.46210502
2 0.00000000 0.00000000 -18.58661230 0.12438832 9.69695615
3 0.00000000 0.00000000 -30.68726330 0.26090687 -4.20921507
4 0.00000000 0.00000000 0.36020438 -0.03300167 0.64496497
5 0.06337785 1.12882884 0.00000000 0.00000000 0.00000000
6 -1.12882882 0.06337785 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.37833919 -0.17068372 3.00940641
8 -0.00784329 -0.13969766 0.00000000 0.00000000 0.00000000
9 0.13969764 -0.00784329 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.06928226 1.06341140 6.06035771
11 -0.02690709 -0.47924471 0.00000000 0.00000000 0.00000000
12 0.47924472 -0.02690709 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.87913572 0.00890378 -0.22447895
14 0.00000000 0.00000000 1.77267245 -0.43357217 0.83306784
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
16 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77267234 -0.43357216 0.83306783
18 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.65604843 1.25953430 3.59736077
20 0.00000000 0.00000000 3.23123066 -0.16096935 0.99676880
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.23123070 -0.16096936 0.99676880
24 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35422168 0.12295037 1.84144232
26 0.00000000 0.00000000 -2.63739795 -5.76951294 -14.46210502
27 0.00000000 0.00000000 18.58661230 0.12438832 -9.69695615
28 0.00000000 0.00000000 30.68726330 0.26090687 4.20921507
29 0.00000000 0.00000000 -0.36020438 -0.03300167 -0.64496497
30 -0.06337785 -1.12882884 0.00000000 0.00000000 0.00000000
31 1.12882882 -0.06337785 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.37833919 0.17068372 3.00940641
33 0.00784329 0.13969766 0.00000000 0.00000000 0.00000000
34 -0.13969764 0.00784329 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.06928226 -1.06341140 6.06035771
36 0.02690709 0.47924471 0.00000000 0.00000000 0.00000000
37 -0.47924472 0.02690709 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.87913572 -0.00890378 -0.22447895
39 0.00000000 0.00000000 -1.77267245 -0.43357217 -0.83306784
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
41 0.07194384 1.28139844 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77267234 -0.43357216 -0.83306783
43 -1.28139848 0.07194384 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.65604843 1.25953430 -3.59736077
45 0.00000000 0.00000000 -3.23123066 -0.16096935 -0.99676880
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
47 -0.01793950 -0.31952209 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.23123070 -0.16096936 -0.99676880
49 0.31952209 -0.01793950 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35422168 0.12295037 -1.84144232
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.40766294
2 -0.01220680
3 0.00121331
4 0.07371178
5 0.08974343
6 0.08974357
7 0.18129435
8 0.21512201
9 0.21512208
10 0.23466175
11 0.29628641
12 0.40729248
13 0.61076653
14 0.61076654
15 0.66210624
16 0.69438997
17 0.69439018
18 0.72668950
19 0.72668952
20 0.80525894
21 0.87610922
22 0.89151924
23 0.89151933
24 0.90265959
25 0.90265962
26 1.06698089
27 1.56202419
28 1.68635526
29 1.68635539
30 2.07749277
31 2.57291868
32 2.73689671
33 3.20209854
34 3.20209878
35 3.22801469
36 3.22801586
37 3.86356407
38 4.02415859
39 4.02416068
40 4.03357014
41 4.03357027
42 4.11916889
43 4.11916900
44 4.76014535
45 5.14175878
46 5.34281642
47 5.34281670
48 5.35081794
49 5.58513134
50 9.49046116
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.1034379809 au
GIC Ensemble energy: -1.0708735092 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1360556449 au
Kinetic energy state 2: 0.2999185330 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6414044304 au
Potential energy state 2: -1.0943828303 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3167781534 au
Hartree energy state 2: 0.3723760705 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5756947295 au
Exchange energy state 2: 0.0070564566 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0912924291 au
Correlation energy state 2: -0.0325546777 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0085268433 au
c ensemble derivative state 1: -0.0004299717 au
xc ensemble derivative state 1: 0.0080968716 au
x ensemble derivative state 2: -0.1620100222 au
c ensemble derivative state 2: 0.0081694620 au
xc ensemble derivative state 2: -0.1538405602 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1331752048 au
Individual energy state 2: 0.1128587062 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2460339110 au
x energy contribution : 0.5827511861 au
c energy contribution : 0.0587377514 au
xc energy contribution : 0.6414889375 au
x ensemble derivative : -0.1705368654 au
c ensemble derivative : 0.0085994336 au
xc ensemble derivative : -0.1619374318 au
-------------------------------------------------
Excitation energy 1 -> 2: 33.9063097454 eV
x energy contribution : 15.8574674794 eV
c energy contribution : 1.5983356271 eV
xc energy contribution : 17.4558031065 eV
x ensemble derivative : -4.6405444757 eV
c ensemble derivative : 0.2340025086 eV
xc ensemble derivative : -4.4065419671 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 74.926 seconds
Reference in New Issue Copy Permalink