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FarDFT/Data/H2_aug-cc-pvtz_RMFL20_RMFL20_0.325.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 0.67500000
2 0.32500000
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 0.016533 seconds
1
2
3
4
7
10
13
19
25
26
27
28
29
32
35
38
44
Computed ERIs in 0.907400 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.438 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 | 14.7274563717 | -0.7576467829 | -0.0771964390 | 0.114624 | 2.000012 |
| 2 | -0.8733471585 | -0.4399040605 | -0.0604657757 | 0.046755 | 2.000000 |
| 3 | -0.8865534976 | -0.4825202947 | -0.0636921954 | 0.013205 | 2.000000 |
| 4 | -0.8876200509 | -0.4966199161 | -0.0648049775 | 0.000468 | 2.000000 |
| 5 | -0.8876223917 | -0.4971371830 | -0.0648519676 | 0.000016 | 2.000000 |
| 6 | -0.8876223975 | -0.4971230351 | -0.0648514552 | 0.000002 | 2.000000 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.0427973612 au
Kinetic energy: 1.0578867000 au
Potential energy: -3.1006840612 au
-------------------------------------------------
Two-electron energy: 0.4408892495 au
Coulomb energy: 1.0028637397 au
Exchange energy: -0.4971230351 au
Correlation energy: -0.0648514552 au
-------------------------------------------------
Electronic energy: -1.6019081117 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.8876223975 au
-------------------------------------------------
KS HOMO energy: -14.785507 eV
KS LUMO energy: -1.678081 eV
KS HOMO-LUMO gap: 13.107426 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.89736966 0.38152416 0.18690733 0.26807112 0.00000000
2 -0.28989744 0.18131716 0.04629177 -0.40894981 0.00000000
3 -0.09216547 -1.48953692 0.27385156 -2.76965724 0.00000000
4 0.00038618 1.88915749 -0.60734920 -5.40632068 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111756
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01955013
7 -0.01508259 -0.01211605 0.00619343 -0.01064936 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00210771
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03687134
10 -0.02225276 -0.07586888 0.02055422 -0.22015480 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.02782232
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.48671068
13 -0.00340270 -0.60683017 0.17193258 -1.19362149 0.00000000
14 -0.00042967 0.00010539 -0.00705645 -0.00661263 0.00000000
15 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00018458
17 -0.00042969 0.00010540 -0.00705644 -0.00661262 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00322897
19 -0.00298441 -0.00499145 -0.00625558 -0.01819997 0.00000000
20 -0.00127551 0.01076854 -0.06009577 -0.08783359 0.00000000
21 0.00000000 -0.00000001 0.00000000 -0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00054068
23 -0.00127554 0.01076862 -0.06009580 -0.08783355 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00945843
25 -0.00625984 -0.00951303 -0.03480673 -0.18868635 0.00000000
26 -0.89736966 -0.38152416 0.18690733 -0.26807112 0.00000000
27 -0.28989744 -0.18131716 0.04629177 0.40894981 0.00000000
28 -0.09216547 1.48953692 0.27385156 2.76965724 0.00000000
29 0.00038618 -1.88915749 -0.60734920 5.40632068 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111756
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01955013
32 0.01508259 -0.01211605 -0.00619343 -0.01064936 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00210771
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03687134
35 0.02225276 -0.07586888 -0.02055422 -0.22015480 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02782232
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.48671068
38 0.00340270 -0.60683017 -0.17193258 -1.19362149 0.00000000
39 -0.00042967 -0.00010539 -0.00705645 0.00661263 0.00000000
40 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018458
42 -0.00042969 -0.00010540 -0.00705644 0.00661262 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00322897
44 -0.00298441 0.00499145 -0.00625558 0.01819997 0.00000000
45 -0.00127551 -0.01076854 -0.06009577 0.08783359 0.00000000
46 0.00000000 0.00000001 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00054068
48 -0.00127554 -0.01076862 -0.06009580 0.08783355 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00945843
50 -0.00625984 0.00951303 -0.03480673 0.18868635 0.00000000
6 7 8 9 10
1 0.00000000 -0.50699754 0.00000000 0.00000000 -0.59238481
2 0.00000000 -0.23610796 0.00000000 0.00000000 -0.95869925
3 0.00000000 1.99066800 0.00000000 0.00000000 1.58489088
4 0.00000000 -0.72018066 0.00000000 0.00000000 -0.21927130
5 0.01955013 0.00000000 -0.00066814 -0.01156697 0.00000000
6 0.00111756 0.00000000 0.01156696 -0.00066814 0.00000000
7 0.00000000 0.00176393 0.00000000 0.00000000 -0.00631698
8 0.03687133 0.00000000 0.01870874 0.32388891 0.00000000
9 0.00210771 0.00000000 -0.32388887 0.01870874 0.00000000
10 0.00000000 -0.16613503 0.00000000 0.00000000 0.07073994
11 0.48671069 0.00000000 0.16859095 2.91867522 0.00000000
12 0.02782232 0.00000000 -2.91867509 0.16859096 0.00000000
13 0.00000000 -1.34940542 0.00000000 0.00000000 1.99872884
14 0.00000000 -0.03032101 0.00000000 0.00000000 -0.04371672
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00322897 0.00000000 -0.00003010 -0.00052107 0.00000000
17 0.00000000 -0.03032102 0.00000000 0.00000000 -0.04371674
18 0.00018458 0.00000000 0.00052107 -0.00003010 0.00000000
19 0.00000000 -0.03741586 0.00000000 0.00000000 -0.05887173
20 0.00000000 -0.22684909 0.00000000 0.00000000 -0.51482479
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
22 -0.00945847 0.00000000 0.01893878 0.32787135 0.00000000
23 0.00000000 -0.22684906 0.00000000 0.00000000 -0.51482468
24 -0.00054068 0.00000000 -0.32787128 0.01893878 0.00000000
25 0.00000000 -0.53980614 0.00000000 0.00000000 -0.21155220
26 0.00000000 -0.50699754 0.00000000 0.00000000 -0.59238481
27 0.00000000 -0.23610796 0.00000000 0.00000000 -0.95869925
28 0.00000000 1.99066800 0.00000000 0.00000000 1.58489088
29 0.00000000 -0.72018066 0.00000000 0.00000000 -0.21927130
30 0.01955013 0.00000000 0.00066814 0.01156697 0.00000000
31 0.00111756 0.00000000 -0.01156696 0.00066814 0.00000000
32 0.00000000 -0.00176393 0.00000000 0.00000000 0.00631698
33 0.03687133 0.00000000 -0.01870874 -0.32388891 0.00000000
34 0.00210771 0.00000000 0.32388887 -0.01870874 0.00000000
35 0.00000000 0.16613503 0.00000000 0.00000000 -0.07073994
36 0.48671069 0.00000000 -0.16859095 -2.91867522 0.00000000
37 0.02782232 0.00000000 2.91867509 -0.16859096 0.00000000
38 0.00000000 1.34940542 0.00000000 0.00000000 -1.99872884
39 0.00000000 -0.03032101 0.00000000 0.00000000 -0.04371672
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00322897 0.00000000 -0.00003010 -0.00052107 0.00000000
42 0.00000000 -0.03032102 0.00000000 0.00000000 -0.04371674
43 -0.00018458 0.00000000 0.00052107 -0.00003010 0.00000000
44 0.00000000 -0.03741586 0.00000000 0.00000000 -0.05887173
45 0.00000000 -0.22684909 0.00000000 0.00000000 -0.51482479
46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
47 0.00945847 0.00000000 0.01893878 0.32787135 0.00000000
48 0.00000000 -0.22684906 0.00000000 0.00000000 -0.51482468
49 0.00054068 0.00000000 -0.32787128 0.01893878 0.00000000
50 0.00000000 -0.53980614 0.00000000 0.00000000 -0.21155220
11 12 13 14 15
1 -0.50622472 -0.84048247 0.00000017 0.00000002 0.06789130
2 -3.15608035 -2.44837625 0.00000027 0.00000003 -0.61473936
3 -61.33663258 83.61408985 -0.00000109 -0.00000012 -2.16432983
4 -3.76570024 -0.58860712 0.00000012 0.00000001 0.38500044
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00364340 0.04153568 -0.00000001 -0.00000000 -0.06907102
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -1.31074007 0.71754379 -0.00000001 -0.00000000 0.34265722
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -14.76996613 17.42617117 -0.00000048 -0.00000005 1.76072809
14 0.01053657 -0.08162124 0.02638192 -0.00009944 0.06649599
15 0.00000000 0.00000000 0.00011483 0.03046308 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.01053655 -0.08162125 -0.02638183 0.00009945 0.06649598
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.04846285 -0.02544467 0.00000006 0.00000001 0.07987624
20 0.44506860 -2.00730039 -0.46843977 0.00176582 0.37909565
21 0.00000000 -0.00000001 -0.00203894 -0.54090815 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.44506855 -2.00730030 0.46844068 -0.00176572 0.37909559
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.34810723 -1.53552927 0.00000023 0.00000003 1.88478284
26 0.50622472 0.84048247 0.00000017 0.00000002 0.06789130
27 3.15608035 2.44837625 0.00000027 0.00000003 -0.61473936
28 61.33663258 -83.61408985 -0.00000109 -0.00000012 -2.16432983
29 3.76570024 0.58860712 0.00000012 0.00000001 0.38500044
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.00364340 0.04153568 0.00000001 0.00000000 0.06907102
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -1.31074007 0.71754379 0.00000001 0.00000000 -0.34265722
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
38 -14.76996613 17.42617117 0.00000048 0.00000005 -1.76072809
39 -0.01053657 0.08162124 0.02638192 -0.00009944 0.06649599
40 -0.00000000 -0.00000000 0.00011483 0.03046308 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.01053655 0.08162125 -0.02638183 0.00009945 0.06649598
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.04846285 0.02544467 0.00000006 0.00000001 0.07987624
45 -0.44506860 2.00730039 -0.46843977 0.00176582 0.37909565
46 -0.00000000 0.00000001 -0.00203894 -0.54090815 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.44506855 2.00730030 0.46844068 -0.00176572 0.37909559
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
50 0.34810723 1.53552927 0.00000023 0.00000003 1.88478284
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.26205514
2 0.00000000 0.00000000 0.00000000 0.00000000 0.88248680
3 0.00000000 0.00000000 0.00000000 0.00000000 -2.62374208
4 0.00000000 0.00000000 0.00000000 0.00000000 0.22307334
5 0.00132335 -0.02339059 -0.00363130 -0.06321448 0.00000000
6 -0.02339059 -0.00132335 0.06321448 -0.00363130 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025162
8 -0.03567938 0.63064343 0.05216252 0.90805562 0.00000000
9 0.63064342 0.03567938 -0.90805556 0.05216252 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.14733081
11 0.02371952 -0.41924938 0.16180964 2.81681438 0.00000000
12 -0.41924940 -0.02371952 -2.81681447 0.16180963 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.63382678
14 0.00000000 0.00000000 0.00000000 0.00000000 0.12846819
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00033975 -0.00600514 0.00086275 0.01501891 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.12846819
18 -0.00600513 -0.00033975 -0.01501891 0.00086275 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.13661123
20 0.00000000 0.00000000 0.00000000 0.00000000 1.36160476
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
22 -0.00945421 0.16710590 0.07877956 1.37141038 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 1.36160452
24 0.16710590 0.00945421 -1.37141036 0.07877956 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.18485871
26 0.00000000 0.00000000 0.00000000 0.00000000 0.26205514
27 0.00000000 0.00000000 0.00000000 0.00000000 0.88248680
28 0.00000000 0.00000000 0.00000000 0.00000000 -2.62374208
29 0.00000000 0.00000000 0.00000000 0.00000000 0.22307334
30 0.00132335 -0.02339059 0.00363130 0.06321448 0.00000000
31 -0.02339059 -0.00132335 -0.06321448 0.00363130 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00025162
33 -0.03567938 0.63064343 -0.05216252 -0.90805562 0.00000000
34 0.63064342 0.03567938 0.90805556 -0.05216252 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.14733081
36 0.02371952 -0.41924938 -0.16180964 -2.81681438 0.00000000
37 -0.41924940 -0.02371952 2.81681447 -0.16180963 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00000000 1.63382678
39 0.00000000 0.00000000 0.00000000 0.00000000 0.12846819
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
41 -0.00033975 0.00600514 0.00086275 0.01501891 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.12846819
43 0.00600513 0.00033975 -0.01501891 0.00086275 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.13661123
45 0.00000000 0.00000000 0.00000000 0.00000000 1.36160476
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
47 0.00945421 -0.16710590 0.07877956 1.37141038 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.36160452
49 -0.16710590 -0.00945421 -1.37141036 0.07877956 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.18485871
21 22 23 24 25
1 -0.24239562 -0.00000000 -0.00000003 0.00000000 0.00000000
2 9.88445037 -0.00000018 -0.00000163 0.00000000 0.00000000
3 34.00228820 0.00000165 0.00001375 0.00000000 0.00000000
4 2.08110590 -0.00000008 -0.00000065 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00239121 -0.04166432
6 0.00000000 0.00000000 0.00000000 0.04166431 -0.00239121
7 0.05101103 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.03439127 0.59923039
9 0.00000000 0.00000000 0.00000000 -0.59923039 0.03439127
10 3.82612919 -0.00000003 -0.00000025 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.01027500 -0.17903069
12 0.00000000 0.00000000 0.00000000 0.17903067 -0.01027500
13 8.74490859 0.00000028 0.00000232 0.00000000 0.00000000
14 0.00250388 -0.00010109 -0.04081499 0.00000000 0.00000000
15 -0.00000000 -0.04712905 0.00011672 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00177496 0.03092675
17 0.00250389 0.00010107 0.04081488 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.03092675 0.00177496
19 0.19383974 -0.00000001 -0.00000006 0.00000000 0.00000000
20 -0.12589539 0.00333168 1.34532115 0.00000000 0.00000000
21 0.00000005 1.55344432 -0.00384724 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.06662662 -1.16089635
23 -0.12589617 -0.00333193 -1.34532332 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 1.16089634 -0.06662662
25 2.45421051 -0.00000012 -0.00000105 0.00000000 0.00000000
26 0.24239562 0.00000000 0.00000003 0.00000000 0.00000000
27 -9.88445037 0.00000018 0.00000163 0.00000000 0.00000000
28 -34.00228820 -0.00000165 -0.00001375 0.00000000 0.00000000
29 -2.08110590 0.00000008 0.00000065 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00239121 -0.04166432
31 0.00000000 0.00000000 0.00000000 0.04166431 -0.00239121
32 0.05101103 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.03439127 0.59923039
34 0.00000000 0.00000000 0.00000000 -0.59923039 0.03439127
35 3.82612919 -0.00000003 -0.00000025 0.00000000 0.00000000
36 0.00000000 0.00000000 0.00000000 -0.01027500 -0.17903069
37 0.00000000 0.00000000 0.00000000 0.17903067 -0.01027500
38 8.74490859 0.00000028 0.00000232 0.00000000 0.00000000
39 -0.00250388 0.00010109 0.04081499 0.00000000 0.00000000
40 0.00000000 0.04712905 -0.00011672 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00177496 -0.03092675
42 -0.00250389 -0.00010107 -0.04081488 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.03092675 -0.00177496
44 -0.19383974 0.00000001 0.00000006 0.00000000 0.00000000
45 0.12589539 -0.00333168 -1.34532115 0.00000000 0.00000000
46 -0.00000005 -1.55344432 0.00384724 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.06662662 1.16089635
48 0.12589617 0.00333193 1.34532332 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -1.16089634 0.06662662
50 -2.45421051 0.00000012 0.00000105 0.00000000 0.00000000
26 27 28 29 30
1 -0.21510547 0.42279116 0.00000000 0.00000000 1.33856452
2 5.89119431 -2.18123273 0.00000000 0.00000000 28.77777539
3 74.72053501 -1.22999151 0.00000000 0.00000000 37.02049808
4 -0.17221004 0.18783156 0.00000000 0.00000000 1.07203090
5 0.00000000 0.00000000 0.00385400 0.06737639 0.00000000
6 0.00000000 0.00000000 -0.06737638 0.00385400 0.00000000
7 0.07300574 -0.07544496 0.00000000 0.00000000 0.08866037
8 0.00000000 0.00000000 -0.21173193 -3.70153983 0.00000000
9 0.00000000 0.00000000 3.70153983 -0.21173193 0.00000000
10 3.60332307 2.19511530 0.00000000 0.00000000 13.31256588
11 0.00000000 0.00000000 -0.11347319 -1.98376084 0.00000000
12 0.00000000 0.00000000 1.98376089 -0.11347318 0.00000000
13 15.31458888 1.49092513 0.00000000 0.00000000 8.58422273
14 -0.19155860 0.05271984 0.00000000 0.00000000 -0.04745979
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
16 0.00000000 0.00000000 -0.00486633 -0.08507414 0.00000000
17 -0.19155861 0.05271984 0.00000000 0.00000000 -0.04745976
18 0.00000000 0.00000000 0.08507414 -0.00486633 0.00000000
19 0.01498911 0.12635218 0.00000000 0.00000000 0.37736204
20 -3.91979193 0.17902841 0.00000000 0.00000000 -1.84090648
21 -0.00000005 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.10573268 -1.84843981 0.00000000
23 -3.91979122 0.17902840 0.00000000 0.00000000 -1.84090652
24 0.00000000 0.00000000 1.84843983 -0.10573268 0.00000000
25 -0.96840730 2.45651033 0.00000000 0.00000000 2.01489993
26 0.21510547 0.42279116 0.00000000 0.00000000 -1.33856452
27 -5.89119431 -2.18123273 0.00000000 0.00000000 -28.77777539
28 -74.72053501 -1.22999151 0.00000000 0.00000000 -37.02049808
29 0.17221004 0.18783156 0.00000000 0.00000000 -1.07203090
30 0.00000000 0.00000000 -0.00385400 -0.06737639 0.00000000
31 0.00000000 0.00000000 0.06737638 -0.00385400 0.00000000
32 0.07300574 0.07544496 0.00000000 0.00000000 0.08866037
33 0.00000000 0.00000000 0.21173193 3.70153983 0.00000000
34 0.00000000 0.00000000 -3.70153983 0.21173193 0.00000000
35 3.60332307 -2.19511530 0.00000000 0.00000000 13.31256588
36 0.00000000 0.00000000 0.11347319 1.98376084 0.00000000
37 0.00000000 0.00000000 -1.98376089 0.11347318 0.00000000
38 15.31458888 -1.49092513 0.00000000 0.00000000 8.58422273
39 0.19155860 0.05271984 0.00000000 0.00000000 0.04745979
40 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 -0.00486633 -0.08507414 0.00000000
42 0.19155861 0.05271984 0.00000000 0.00000000 0.04745976
43 0.00000000 0.00000000 0.08507414 -0.00486633 0.00000000
44 -0.01498911 0.12635218 0.00000000 0.00000000 -0.37736204
45 3.91979193 0.17902841 0.00000000 0.00000000 1.84090648
46 0.00000005 0.00000000 0.00000000 0.00000000 -0.00000000
47 0.00000000 0.00000000 -0.10573268 -1.84843981 0.00000000
48 3.91979122 0.17902840 0.00000000 0.00000000 1.84090652
49 0.00000000 0.00000000 1.84843983 -0.10573268 0.00000000
50 0.96840730 2.45651033 0.00000000 0.00000000 -2.01489993
31 32 33 34 35
1 -6.61638826 5.50520945 0.00000000 0.00000000 -0.00000047
2 2.16650635 -20.93274209 0.00000000 0.00000000 0.00000019
3 2.50017290 -47.67984976 0.00000000 0.00000000 0.00000018
4 -0.20605987 0.43743433 0.00000000 0.00000000 -0.00000002
5 0.00000000 0.00000000 -0.03593755 -0.63176990 0.00000000
6 0.00000000 0.00000000 0.63176991 -0.03593755 0.00000000
7 0.01095370 -0.55993541 0.00000000 0.00000000 -0.00000000
8 0.00000000 0.00000000 0.02666673 0.46879200 0.00000000
9 0.00000000 0.00000000 -0.46879202 0.02666672 0.00000000
10 0.42466938 -9.10926934 0.00000000 0.00000000 0.00000004
11 0.00000000 0.00000000 -0.00936438 -0.16462271 0.00000000
12 0.00000000 0.00000000 0.16462272 -0.00936438 0.00000000
13 0.74771502 -9.33866572 0.00000000 0.00000000 0.00000005
14 -0.54344754 0.66965351 0.00000000 0.00000000 0.59156512
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00262826
16 0.00000000 0.00000000 -0.01885752 -0.33150882 0.00000000
17 -0.54344747 0.66965349 0.00000000 0.00000000 -0.59156524
18 0.00000000 0.00000000 0.33150881 -0.01885752 0.00000000
19 -0.88964700 -0.25472990 0.00000000 0.00000000 -0.00000006
20 -1.57349576 4.17354525 0.00000000 0.00000000 -0.21615559
21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00096036
22 0.00000000 0.00000000 0.00923788 0.16239888 0.00000000
23 -1.57349578 4.17354526 0.00000000 0.00000000 0.21615535
24 0.00000000 0.00000000 -0.16239887 0.00923788 0.00000000
25 -0.79820149 1.37360334 0.00000000 0.00000000 -0.00000006
26 -6.61638826 -5.50520945 0.00000000 0.00000000 -0.00000047
27 2.16650635 20.93274209 0.00000000 0.00000000 0.00000019
28 2.50017290 47.67984976 0.00000000 0.00000000 0.00000018
29 -0.20605987 -0.43743433 0.00000000 0.00000000 -0.00000002
30 0.00000000 0.00000000 -0.03593755 -0.63176990 0.00000000
31 0.00000000 0.00000000 0.63176991 -0.03593755 0.00000000
32 -0.01095370 -0.55993541 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 0.02666673 0.46879200 0.00000000
34 0.00000000 0.00000000 -0.46879202 0.02666672 0.00000000
35 -0.42466938 -9.10926934 0.00000000 0.00000000 -0.00000004
36 0.00000000 0.00000000 -0.00936438 -0.16462271 0.00000000
37 0.00000000 0.00000000 0.16462272 -0.00936438 0.00000000
38 -0.74771502 -9.33866572 0.00000000 0.00000000 -0.00000005
39 -0.54344754 -0.66965351 0.00000000 0.00000000 0.59156512
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00262826
41 0.00000000 0.00000000 0.01885752 0.33150882 0.00000000
42 -0.54344747 -0.66965349 0.00000000 0.00000000 -0.59156524
43 0.00000000 0.00000000 -0.33150881 0.01885752 0.00000000
44 -0.88964700 0.25472990 0.00000000 0.00000000 -0.00000006
45 -1.57349576 -4.17354525 0.00000000 0.00000000 -0.21615559
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00096036
47 0.00000000 0.00000000 -0.00923788 -0.16239888 0.00000000
48 -1.57349578 -4.17354526 0.00000000 0.00000000 0.21615535
49 0.00000000 0.00000000 0.16239887 -0.00923788 0.00000000
50 -0.79820149 -1.37360334 0.00000000 0.00000000 -0.00000006
36 37 38 39 40
1 0.00000005 -0.04036526 -0.00000007 -0.00000001 0.00000000
2 -0.00000002 1.86598382 -0.00000217 -0.00000025 0.00000000
3 -0.00000002 0.62543801 -0.00000264 -0.00000030 0.00000000
4 0.00000000 -0.08530508 -0.00000003 -0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.03805327
6 0.00000000 0.00000000 0.00000000 0.00000000 0.69164142
7 0.00000000 1.00206504 0.00000001 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.02611308
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.47462120
10 -0.00000000 -2.16232900 -0.00000099 -0.00000011 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.00624258
12 0.00000000 0.00000000 0.00000000 0.00000000 0.11346276
13 -0.00000001 -0.72807414 -0.00000057 -0.00000006 0.00000000
14 0.00227615 -0.05949591 -0.82014888 0.00216498 0.00000000
15 -0.68308064 0.00000000 -0.00249990 -0.94702643 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.03372548
17 -0.00227614 -0.05949591 0.82014901 -0.00216497 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.61298115
19 0.00000001 -0.52367459 -0.00000006 -0.00000001 0.00000000
20 -0.00083168 -0.13112876 0.46192344 -0.00121933 0.00000000
21 0.24959490 -0.00000000 0.00140799 0.53338298 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.02042250
23 0.00083171 -0.13112876 -0.46192303 0.00121938 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.37119149
25 0.00000001 -1.56952725 -0.00000004 -0.00000001 0.00000000
26 0.00000005 -0.04036526 0.00000007 0.00000001 0.00000000
27 -0.00000002 1.86598382 0.00000217 0.00000025 0.00000000
28 -0.00000002 0.62543801 0.00000264 0.00000030 0.00000000
29 0.00000000 -0.08530508 0.00000003 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.03805327
31 0.00000000 0.00000000 0.00000000 0.00000000 0.69164142
32 -0.00000000 -1.00206504 0.00000001 0.00000000 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.02611308
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.47462120
35 0.00000000 2.16232900 -0.00000099 -0.00000011 0.00000000
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00624258
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11346276
38 0.00000001 0.72807414 -0.00000057 -0.00000006 0.00000000
39 0.00227615 -0.05949591 0.82014888 -0.00216498 0.00000000
40 -0.68308064 0.00000000 0.00249990 0.94702643 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.03372548
42 -0.00227614 -0.05949591 -0.82014901 0.00216497 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.61298115
44 0.00000001 -0.52367459 0.00000006 0.00000001 0.00000000
45 -0.00083168 -0.13112876 -0.46192344 0.00121933 0.00000000
46 0.24959490 -0.00000000 -0.00140799 -0.53338298 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.02042250
48 0.00083171 -0.13112876 0.46192303 -0.00121938 0.00000000
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.37119149
50 0.00000001 -1.56952725 0.00000004 0.00000001 0.00000000
41 42 43 44 45
1 0.00000000 0.00000000 0.00000000 -3.97844969 -4.79301884
2 0.00000000 0.00000000 0.00000000 -20.02726696 3.96751274
3 0.00000000 0.00000000 0.00000000 -10.57466513 1.99579892
4 0.00000000 0.00000000 0.00000000 -0.74412458 -0.16291546
5 -0.69164143 -0.03354425 -0.60265991 0.00000000 0.00000000
6 -0.03805327 0.60265991 -0.03354425 0.00000000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.27129085 -0.09878104
8 0.47462120 0.18187498 3.26758664 0.00000000 0.00000000
9 0.02611308 -3.26758666 0.18187497 0.00000000 0.00000000
10 0.00000000 0.00000000 0.00000000 -9.97838452 0.67234636
11 -0.11346276 0.04163610 0.74803886 0.00000000 0.00000000
12 -0.00624258 -0.74803887 0.04163610 0.00000000 0.00000000
13 0.00000000 0.00000000 0.00000000 -2.86830702 0.38284896
14 0.00000000 0.00000000 0.00000000 0.00770702 -1.77315721
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
16 0.61298114 0.05618237 1.00937896 0.00000000 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00770694 -1.77315719
18 0.03372548 -1.00937896 0.05618237 0.00000000 0.00000000
19 0.00000000 0.00000000 0.00000000 -1.64280007 -1.25574555
20 0.00000000 0.00000000 0.00000000 0.26055539 -1.39555067
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 -0.37119148 0.05678627 1.02022864 0.00000000 0.00000000
23 0.00000000 0.00000000 0.00000000 0.26055544 -1.39555067
24 -0.02042250 -1.02022865 0.05678627 0.00000000 0.00000000
25 0.00000000 0.00000000 0.00000000 -1.76679400 -0.89273811
26 0.00000000 0.00000000 0.00000000 3.97844969 -4.79301884
27 0.00000000 0.00000000 0.00000000 20.02726696 3.96751274
28 0.00000000 0.00000000 0.00000000 10.57466513 1.99579892
29 0.00000000 0.00000000 0.00000000 0.74412458 -0.16291546
30 -0.69164143 0.03354425 0.60265991 0.00000000 0.00000000
31 -0.03805327 -0.60265991 0.03354425 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.27129085 0.09878104
33 0.47462120 -0.18187498 -3.26758664 0.00000000 0.00000000
34 0.02611308 3.26758666 -0.18187497 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 -9.97838452 -0.67234636
36 -0.11346276 -0.04163610 -0.74803886 0.00000000 0.00000000
37 -0.00624258 0.74803887 -0.04163610 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 -2.86830702 -0.38284896
39 0.00000000 0.00000000 0.00000000 -0.00770702 -1.77315721
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
41 -0.61298114 0.05618237 1.00937896 0.00000000 0.00000000
42 0.00000000 0.00000000 0.00000000 -0.00770694 -1.77315719
43 -0.03372548 -1.00937896 0.05618237 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 1.64280007 -1.25574555
45 0.00000000 0.00000000 0.00000000 -0.26055539 -1.39555067
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.37119148 0.05678627 1.02022864 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 -0.26055544 -1.39555067
49 0.02042250 -1.02022865 0.05678627 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 1.76679400 -0.89273811
46 47 48 49 50
1 0.00000000 0.00000000 2.60530029 -5.91389805 14.49465874
2 0.00000000 0.00000000 -19.00586177 0.22716978 9.68118138
3 0.00000000 0.00000000 -31.26741573 0.31621947 -4.36469916
4 0.00000000 0.00000000 0.35923724 -0.03744630 0.65185380
5 -0.06312482 1.11948438 0.00000000 0.00000000 0.00000000
6 1.11948438 0.06312482 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -0.40613086 -0.18850517 3.00580664
8 0.00606868 -0.10762471 0.00000000 0.00000000 0.00000000
9 -0.10762473 -0.00606868 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -7.26732906 1.10797813 6.06622795
11 0.02696346 -0.47818225 0.00000000 0.00000000 0.00000000
12 -0.47818227 -0.02696346 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -5.99941614 0.02507706 -0.24998143
14 0.00000000 0.00000000 1.77648897 -0.48859164 0.84454923
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
16 -0.07316840 1.29760185 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 1.77648893 -0.48859163 0.84454923
18 1.29760185 0.07316840 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.62094230 1.22929818 3.61135628
20 0.00000000 0.00000000 3.27700199 -0.20163798 1.01672170
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 0.01765165 -0.31304233 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 3.27700202 -0.20163798 1.01672170
24 -0.31304235 -0.01765164 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 1.35237549 0.10992300 1.85905658
26 0.00000000 0.00000000 -2.60530029 -5.91389805 -14.49465874
27 0.00000000 0.00000000 19.00586177 0.22716978 -9.68118138
28 0.00000000 0.00000000 31.26741573 0.31621947 4.36469916
29 0.00000000 0.00000000 -0.35923724 -0.03744630 -0.65185380
30 0.06312482 -1.11948438 0.00000000 0.00000000 0.00000000
31 -1.11948438 -0.06312482 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 -0.40613086 0.18850517 3.00580664
33 -0.00606868 0.10762471 0.00000000 0.00000000 0.00000000
34 0.10762473 0.00606868 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -7.26732906 -1.10797813 6.06622795
36 -0.02696346 0.47818225 0.00000000 0.00000000 0.00000000
37 0.47818227 0.02696346 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 -5.99941614 -0.02507706 -0.24998143
39 0.00000000 0.00000000 -1.77648897 -0.48859164 -0.84454923
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
41 -0.07316840 1.29760185 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -1.77648893 -0.48859163 -0.84454923
43 1.29760185 0.07316840 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 -0.62094230 1.22929818 -3.61135628
45 0.00000000 0.00000000 -3.27700199 -0.20163798 -1.01672170
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.01765165 -0.31304233 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.27700202 -0.20163798 -1.01672170
49 -0.31304235 -0.01765164 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 -1.35237549 0.10992300 -1.85905658
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.54335737
2 -0.06166835
3 -0.02524870
4 0.03588813
5 0.04393639
6 0.04393647
7 0.13956201
8 0.17594594
9 0.17594597
10 0.20163793
11 0.24820340
12 0.36101106
13 0.55917015
14 0.55917061
15 0.60071193
16 0.60856820
17 0.60856828
18 0.67218571
19 0.67218575
20 0.74828951
21 0.80948029
22 0.84029991
23 0.84030052
24 0.85064033
25 0.85064038
26 1.00701129
27 1.47608378
28 1.60568149
29 1.60568157
30 2.00208477
31 2.47677708
32 2.63885573
33 3.05591605
34 3.05591619
35 3.10728843
36 3.10728980
37 3.73551150
38 3.91130244
39 3.91130459
40 3.91817420
41 3.91817428
42 4.01319793
43 4.01319803
44 4.64841634
45 5.03347410
46 5.20920425
47 5.20920445
48 5.23187959
49 5.45040321
50 9.35737456
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.8876223975 au
GIC Ensemble energy: -0.7680471173 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2837819983 au
Kinetic energy state 2: 0.5887195420 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.8259317747 au
Potential energy state 2: -1.5944003487 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4066885528 au
Hartree energy state 2: 0.5324583795 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.6481935526 au
Exchange energy state 2: -0.1833612370 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0738248667 au
Correlation energy state 2: -0.0465980978 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0464277751 au
c ensemble derivative state 1: -0.0023324326 au
xc ensemble derivative state 1: 0.0440953424 au
x ensemble derivative state 2: -0.0964269174 au
c ensemble derivative state 2: 0.0048442832 au
xc ensemble derivative state 2: -0.0915826343 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.0990985862 au
Individual energy state 2: -0.0804786820 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0186199042 au
x energy contribution : 0.4648323157 au
c energy contribution : 0.0272267689 au
xc energy contribution : 0.4920590845 au
x ensemble derivative : -0.1428546925 au
c ensemble derivative : 0.0071767158 au
xc ensemble derivative : -0.1356779767 au
-------------------------------------------------
Excitation energy 1 -> 2: 27.7180594206 eV
x energy contribution : 12.6487315760 eV
c energy contribution : 0.7408781175 eV
xc energy contribution : 13.3896096935 eV
x ensemble derivative : -3.8872741821 eV
c ensemble derivative : 0.1952883845 eV
xc ensemble derivative : -3.6919857975 eV
-------------------------------------------------
Total CPU time for GOC-RKS = 101.181 seconds
Reference in New Issue Copy Permalink