FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.4.out

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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
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Number of core electron 0
Number of Rydberg electron 0
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Molecular geometry
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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
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Nuclear repulsion energy = 0.7142857143
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Gaussian basis set
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Atom n. 1
number of shells 5
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s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Atom n. 2
number of shells 5
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s-type shell with K = 3
Exponents Contraction
13.0100000000 0.0196850000
1.9620000000 0.1379770000
0.4446000000 0.4781480000
s-type shell with K = 1
Exponents Contraction
0.1220000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0297400000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.7270000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1410000000 1.0000000000
------------------
Number of shells 10
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Number of basis functions 18
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----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.60000000
2 0.40000000
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
-----------------------------------------------------------------------
1-3 S 0.0000 0.0000 0.0000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
4-9 P 0.0000 0.0000 0.0000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
10-12 S 0.0000 0.0000 1.4000 1.30100000e+01 1.96850000e-02
1.96200000e+00 1.37977000e-01
4.44600000e-01 4.78148000e-01
1.22000000e-01 1.00000000e+00
2.97400000e-02 1.00000000e+00
-----------------------------------------------------------------------
13-18 P 0.0000 0.0000 1.4000 7.27000000e-01 1.00000000e+00
1.41000000e-01 1.00000000e+00
-----------------------------------------------------------------------
55 significant shell pairs computed in 0.001328 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.024818 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.010 seconds
Lowdin orthogonalization
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Quadrature grid: SG-1
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Radial precision = 0.1E-06
Number of radial points = 74
Number of angular points = 194
Total number of points = 14356
************************************************
* 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 | 3.2542529578 | -0.5880379966 | -0.0907565811 | 0.084939 | 2.000006 |
| 2 | -0.7736571661 | -0.3821508984 | -0.0764795807 | 0.048558 | 2.000000 |
| 3 | -0.7831973287 | -0.4276912315 | -0.0812534710 | 0.001890 | 2.000001 |
| 4 | -0.7834031580 | -0.4200732800 | -0.0803064017 | 0.001531 | 2.000001 |
| 5 | -0.7834223622 | -0.4219128754 | -0.0805086115 | 0.000075 | 2.000001 |
| 6 | -0.7834224326 | -0.4220184372 | -0.0805199120 | 0.000004 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.9299342879 au
Kinetic energy: 0.9948805029 au
Potential energy: -2.9248147908 au
-------------------------------------------------
Two-electron energy: 0.4322261410 au
Coulomb energy: 0.9347644902 au
Exchange energy: -0.4220184372 au
Correlation energy: -0.0805199120 au
-------------------------------------------------
Electronic energy: -1.4977081469 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7834224326 au
-------------------------------------------------
KS HOMO energy: -15.059276 eV
KS LUMO energy: -1.768669 eV
KS HOMO-LUMO gap: 13.290606 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.76580983 -0.42099692 0.23639080 0.40914792 0.00000000
2 -0.12279101 -0.72869788 0.16026618 5.04442136 0.00000000
3 -0.00476694 -2.05391279 -0.60496404 -4.77820490 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071328
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02401023
6 -0.02931153 0.03616298 0.01715627 -0.04812383 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282133
8 0.00000000 0.00000000 0.00000000 0.00000000 0.30708963
9 0.00937076 0.07543549 0.05134137 0.88214554 0.00000000
10 -0.76581283 0.42099379 0.23639534 -0.40914632 0.00000000
11 -0.12278788 0.72869858 0.16028284 -5.04442252 0.00000000
12 -0.00476704 2.05391563 -0.60495608 4.77820498 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.03071356
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02401045
15 0.02931128 0.03616351 -0.01715577 -0.04812427 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.39282609
17 0.00000000 0.00000000 0.00000000 0.00000000 0.30709335
18 -0.00937213 0.07543954 -0.05134378 0.88214328 0.00000000
6 7 8 9 10
1 0.00000000 0.38963356 0.00000000 0.00000000 0.61018591
2 0.00000000 -0.92859180 0.00000000 0.00000000 -28.98399177
3 0.00000000 0.49722535 0.00000000 0.00000000 3.14053267
4 -0.02401023 0.00000000 -0.00665482 0.00032092 0.00000000
5 -0.03071328 0.00000000 0.00032092 0.00665482 0.00000000
6 0.00000000 0.01887937 0.00000000 0.00000000 0.01023329
7 -0.30708963 0.00000000 1.97096322 -0.09504670 0.00000000
8 -0.39282133 0.00000000 -0.09504670 -1.97096322 0.00000000
9 0.00000000 1.15807385 0.00000000 0.00000000 -7.21030855
10 0.00000000 0.38963869 0.00000000 0.00000000 -0.61019046
11 0.00000000 -0.92855537 0.00000000 0.00000000 28.98399412
12 0.00000000 0.49722192 0.00000000 0.00000000 -3.14053355
13 -0.02401045 0.00000000 0.00665487 -0.00032092 0.00000000
14 -0.03071356 0.00000000 -0.00032092 -0.00665487 0.00000000
15 0.00000000 -0.01887888 0.00000000 0.00000000 0.01023280
16 -0.30709335 0.00000000 -1.97096159 0.09504662 0.00000000
17 -0.39282609 0.00000000 0.09504662 1.97096159 0.00000000
18 0.00000000 -1.15808268 0.00000000 0.00000000 -7.21031266
11 12 13 14 15
1 -1.30395765 1.59930103 0.00000000 0.00000000 0.71899479
2 0.59906193 26.24474477 0.00000000 0.00000000 -0.42984107
3 -0.20665572 -0.81197882 0.00000000 0.00000000 0.15183151
4 0.00000000 0.00000000 -0.21254535 -0.63387342 0.00000000
5 0.00000000 0.00000000 0.63387342 -0.21254535 0.00000000
6 -0.01802195 -0.42360283 0.00000000 0.00000000 -0.76282807
7 0.00000000 0.00000000 0.10479806 0.31253897 0.00000000
8 0.00000000 0.00000000 -0.31253897 0.10479806 0.00000000
9 1.04565917 7.39841849 0.00000000 0.00000000 0.48428993
10 -1.30395648 -1.59929956 0.00000000 0.00000000 0.71898846
11 0.59893185 -26.24474602 0.00000000 0.00000000 -0.42984150
12 -0.20664251 0.81197922 0.00000000 0.00000000 0.15183102
13 0.00000000 0.00000000 -0.21254605 -0.63387553 0.00000000
14 0.00000000 0.00000000 0.63387553 -0.21254605 0.00000000
15 0.01802167 -0.42360364 0.00000000 0.00000000 0.76282961
16 0.00000000 0.00000000 0.10479865 0.31254075 0.00000000
17 0.00000000 0.00000000 -0.31254075 0.10479865 0.00000000
18 -1.04562588 7.39841815 0.00000000 0.00000000 -0.48428943
16 17 18
1 0.00000000 0.00000000 -4.39365399
2 0.00000000 0.00000000 8.32537569
3 0.00000000 0.00000000 -0.46100163
4 -1.06795336 0.05353168 0.00000000
5 0.05353168 1.06795336 0.00000000
6 0.00000000 0.00000000 -2.16914253
7 0.78699827 -0.03944867 0.00000000
8 -0.03944867 -0.78699827 0.00000000
9 0.00000000 0.00000000 2.26219612
10 0.00000000 0.00000000 4.39365450
11 0.00000000 0.00000000 -8.32537594
12 0.00000000 0.00000000 0.46100171
13 1.06795196 -0.05353161 0.00000000
14 -0.05353161 -1.06795196 0.00000000
15 0.00000000 0.00000000 -2.16914183
16 -0.78699776 0.03944864 0.00000000
17 0.03944864 0.78699776 0.00000000
18 0.00000000 0.00000000 2.26219581
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Kohn-Sham orbital energies
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1
1 -0.55341818
2 -0.06499740
3 -0.02313463
4 0.04884840
5 0.07278562
6 0.07278562
7 0.22670516
8 0.27537710
9 0.27537710
10 0.35742376
11 0.43554456
12 0.86675105
13 1.14957199
14 1.14957199
15 1.59569835
16 1.77504601
17 1.77504601
18 3.14868665
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ENSEMBLE ENERGIES
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Ensemble energy: -0.7834224326 au
GIC Ensemble energy: -0.6568317657 au
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INDIVIDUAL KINETIC ENERGIES
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Kinetic energy state 1: 1.2475500434 au
Kinetic energy state 2: 0.6158761921 au
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INDIVIDUAL POTENTIAL ENERGIES
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Potential energy state 1: -3.7850018698 au
Potential energy state 2: -1.6345341725 au
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INDIVIDUAL HARTREE ENERGIES
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Hartree energy state 1: 1.4061152479 au
Hartree energy state 2: 0.5442150210 au
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INDIVIDUAL EXCHANGE ENERGIES
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Exchange energy state 1: -0.5776401310 au
Exchange energy state 2: -0.1885858965 au
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INDIVIDUAL CORRELATION ENERGIES
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Correlation energy state 1: -0.0950849516 au
Correlation energy state 2: -0.0586723525 au
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ENSEMBLE DERIVATIVE CONTRIBUTIONS
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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
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INDIVIDUAL AND EXCITATION ENERGIES
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Individual energy state 1: -1.0897759467 au
Individual energy state 2: -0.0074154941 au
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Excitation energy 1 -> 2: 1.0823604526 au
x energy contribution : 0.3890542344 au
c energy contribution : 0.0364125991 au
xc energy contribution : 0.4254668335 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 29.4525280892 eV
x energy contribution : 10.5867049562 eV
c energy contribution : 0.9908372902 eV
xc energy contribution : 11.5775422464 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 = 4.755 seconds