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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.025.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
----------------------
----------------------
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 5
------------------
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
------------------
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
------------------
------------------
Number of basis functions 18
------------------
----------------------------------------------------------
Number of states in ensemble = 2
----------------------------------------------------------
----------------------------------------------------------
Ensemble weights
----------------------------------------------------------
1
1 0.97500000
2 0.02500000
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 0.001383 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.031347 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.014 seconds
Lowdin orthogonalization
----------------------------------------------------------
Quadrature grid: SG-1
----------------------------------------------------------
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 | 5.1281918933 | -0.9170302670 | -0.1134505631 | 0.110228 | 2.000010 |
| 2 | -1.0639445133 | -0.4528920254 | -0.0847696485 | 0.136571 | 2.000000 |
| 3 | -1.0904496681 | -0.4835769069 | -0.0875224099 | 0.094147 | 2.000001 |
| 4 | -1.1125666285 | -0.5442251748 | -0.0926316509 | 0.003313 | 2.000001 |
| 5 | -1.1126027171 | -0.5468444283 | -0.0928516814 | 0.000126 | 2.000001 |
| 6 | -1.1126027387 | -0.5467843212 | -0.0928469871 | 0.000001 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.4529347127 au
Kinetic energy: 1.0665790456 au
Potential energy: -3.5195137583 au
-------------------------------------------------
Two-electron energy: 0.6260462597 au
Coulomb energy: 1.2656775680 au
Exchange energy: -0.5467843212 au
Correlation energy: -0.0928469871 au
-------------------------------------------------
Electronic energy: -1.8268884530 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -1.1126027387 au
-------------------------------------------------
KS HOMO energy: -10.563538 eV
KS LUMO energy: -0.052697 eV
KS HOMO-LUMO gap: 10.510841 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69317896 -0.23376595 -0.20550845 -0.38767884 0.00000000
2 0.16681759 0.50041784 -0.25912239 -7.05866921 0.00000000
3 0.01307237 -3.32915588 0.64854062 4.21366910 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156
6 0.01813021 0.01884137 -0.01385741 0.05299404 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547
9 -0.00903600 0.26926807 0.01343230 -1.30024202 0.00000000
10 0.69317896 0.23376595 -0.20550845 0.38767884 0.00000000
11 0.16681759 -0.50041784 -0.25912239 7.05866921 0.00000000
12 0.01307237 3.32915588 0.64854062 -4.21366910 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00045347
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01730156
15 -0.01813021 0.01884137 0.01385741 0.05299404 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.01333702
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.50885547
18 0.00903600 0.26926807 -0.01343230 -1.30024202 0.00000000
6 7 8 9 10
1 0.00000000 0.36874793 0.00000000 0.00000000 -0.52935043
2 0.00000000 -0.87645423 0.00000000 0.00000000 30.13921036
3 0.00000000 0.43647971 0.00000000 0.00000000 -2.87265647
4 -0.01730156 0.00000000 -0.00971129 0.01482050 0.00000000
5 -0.00045347 0.00000000 0.01482050 0.00971129 0.00000000
6 0.00000000 0.00623670 0.00000000 0.00000000 -0.02543047
7 -0.50885547 0.00000000 1.08590407 -1.65720938 0.00000000
8 -0.01333702 0.00000000 -1.65720938 -1.08590407 0.00000000
9 0.00000000 1.22809638 0.00000000 0.00000000 7.60253142
10 0.00000000 0.36874793 0.00000000 0.00000000 0.52935043
11 0.00000000 -0.87645423 0.00000000 0.00000000 -30.13921036
12 0.00000000 0.43647971 0.00000000 0.00000000 2.87265647
13 -0.01730156 0.00000000 0.00971129 -0.01482050 0.00000000
14 -0.00045347 0.00000000 -0.01482050 -0.00971129 0.00000000
15 0.00000000 -0.00623670 0.00000000 0.00000000 -0.02543047
16 -0.50885547 0.00000000 -1.08590407 1.65720938 0.00000000
17 -0.01333702 0.00000000 1.65720938 1.08590407 0.00000000
18 0.00000000 -1.22809638 0.00000000 0.00000000 7.60253142
11 12 13 14 15
1 1.36959462 1.58075374 0.00000000 0.00000000 0.69059591
2 -0.64412301 24.53300063 0.00000000 0.00000000 -0.41053122
3 0.21679594 -0.70070580 0.00000000 0.00000000 0.14386280
4 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000
5 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000
6 0.01349059 -0.46240122 0.00000000 0.00000000 -0.76354496
7 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000
8 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000
9 -0.97003020 6.95507005 0.00000000 0.00000000 0.47152153
10 1.36959462 -1.58075374 0.00000000 0.00000000 0.69059591
11 -0.64412301 -24.53300063 0.00000000 0.00000000 -0.41053122
12 0.21679594 0.70070580 0.00000000 0.00000000 0.14386280
13 0.00000000 0.00000000 -0.21171287 -0.63511451 0.00000000
14 0.00000000 0.00000000 -0.63511451 0.21171287 0.00000000
15 -0.01349059 -0.46240122 0.00000000 0.00000000 0.76354496
16 0.00000000 0.00000000 0.09908302 0.29723779 0.00000000
17 0.00000000 0.00000000 0.29723779 -0.09908302 0.00000000
18 0.97003020 6.95507005 0.00000000 0.00000000 -0.47152153
16 17 18
1 0.00000000 0.00000000 -4.42662303
2 0.00000000 0.00000000 7.98950775
3 0.00000000 0.00000000 -0.45072910
4 1.06263197 0.11803498 0.00000000
5 -0.11803498 1.06263197 0.00000000
6 0.00000000 0.00000000 -2.16118508
7 -0.76284864 -0.08473567 0.00000000
8 0.08473567 -0.76284864 0.00000000
9 0.00000000 0.00000000 2.16609205
10 0.00000000 0.00000000 4.42662303
11 0.00000000 0.00000000 -7.98950775
12 0.00000000 0.00000000 0.45072910
13 -1.06263197 -0.11803498 0.00000000
14 0.11803498 -1.06263197 0.00000000
15 0.00000000 0.00000000 -2.16118508
16 0.76284864 0.08473567 0.00000000
17 -0.08473567 0.76284864 0.00000000
18 0.00000000 0.00000000 2.16609205
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.38820286
2 -0.00193658
3 0.01631816
4 0.10701432
5 0.14338538
6 0.14338538
7 0.29411994
8 0.33822378
9 0.33822378
10 0.42749156
11 0.52276949
12 0.98212877
13 1.29470526
14 1.29470526
15 1.74068930
16 1.90904332
17 1.90904332
18 3.30187511
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -1.1126027387 au
GIC Ensemble energy: -1.0964319142 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.0859150265 au
Kinetic energy state 2: 0.3124757908 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.5809382531 au
Potential energy state 2: -1.1239584632 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3047324222 au
Hartree energy state 2: 0.3893712340 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5610862787 au
Exchange energy state 2: 0.0109920231 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0944100102 au
Correlation energy state 2: -0.0318890861 au
-------------------------------------------------
-------------------------------------------------
ENSEMBLE DERIVATIVE CONTRIBUTIONS
-------------------------------------------------
x ensemble derivative state 1: 0.0000000000 au
c ensemble derivative state 1: 0.0000000000 au
xc ensemble derivative state 1: 0.0000000000 au
x ensemble derivative state 2: 0.0000000000 au
c ensemble derivative state 2: 0.0000000000 au
xc ensemble derivative state 2: 0.0000000000 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL AND EXCITATION ENERGIES
-------------------------------------------------
Individual energy state 1: -1.1315013790 au
Individual energy state 2: 0.2712772129 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.4027785919 au
x energy contribution : 0.5720783018 au
c energy contribution : 0.0625209242 au
xc energy contribution : 0.6345992260 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 38.1715497658 eV
x energy contribution : 15.5670435050 eV
c energy contribution : 1.7012810015 eV
xc energy contribution : 17.2683245065 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 = 4.153 seconds
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