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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.175.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 0.82500000
2 0.17500000
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 0.000731 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.015956 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.008 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 | 4.3067423613 | -0.7693865412 | -0.1030702870 | 0.098320 | 2.000009 |
| 2 | -0.9625658945 | -0.4208855250 | -0.0804000318 | 0.095119 | 2.000000 |
| 3 | -0.9835002830 | -0.4539662850 | -0.0834450390 | 0.047684 | 2.000001 |
| 4 | -0.9905369111 | -0.4876624543 | -0.0864380336 | 0.000610 | 2.000001 |
| 5 | -0.9905373066 | -0.4876056848 | -0.0864358132 | 0.000165 | 2.000001 |
| 6 | -0.9905373803 | -0.4874850979 | -0.0864242879 | 0.000008 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.2322134148 au
Kinetic energy: 1.0273482039 au
Potential energy: -3.2595616186 au
-------------------------------------------------
Two-electron energy: 0.5273903201 au
Coulomb energy: 1.1012997059 au
Exchange energy: -0.4874850979 au
Correlation energy: -0.0864242879 au
-------------------------------------------------
Electronic energy: -1.7048230946 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.9905373803 au
-------------------------------------------------
KS HOMO energy: -12.643057 eV
KS LUMO energy: -0.958712 eV
KS HOMO-LUMO gap: 11.684345 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.72708408 0.29982044 -0.21274006 0.40984756 0.00000000
2 -0.14743799 0.01576980 -0.21814250 6.20381863 0.00000000
3 -0.00821925 2.89188781 0.63094953 -4.44198827 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057
6 -0.02277040 -0.02546783 -0.01480422 -0.05218541 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758546
8 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965
9 0.00906053 -0.18383046 -0.02041712 1.11360458 0.00000000
10 -0.72708408 -0.29982045 -0.21274004 -0.40984756 0.00000000
11 -0.14743798 -0.01576981 -0.21814256 -6.20381863 0.00000000
12 -0.00821925 -2.89188778 0.63094962 4.44198828 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00785607
14 0.00000000 0.00000000 0.00000000 0.00000000 0.02568057
15 0.02277040 -0.02546783 0.01480422 -0.05218541 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.14758545
17 0.00000000 0.00000000 0.00000000 0.00000000 0.48243965
18 -0.00906053 -0.18383046 0.02041715 1.11360458 0.00000000
6 7 8 9 10
1 0.00000000 0.37342270 0.00000000 0.00000000 0.56469001
2 0.00000000 -0.89852015 0.00000000 0.00000000 -29.69216104
3 0.00000000 0.46274883 0.00000000 0.00000000 2.98759191
4 0.02568057 0.00000000 0.01316930 0.00076475 0.00000000
5 0.00785607 0.00000000 -0.00076475 0.01316930 0.00000000
6 0.00000000 0.01104797 0.00000000 0.00000000 0.01872439
7 0.48243965 0.00000000 -1.97470066 -0.11467257 0.00000000
8 0.14758546 0.00000000 0.11467257 -1.97470066 0.00000000
9 0.00000000 1.20355109 0.00000000 0.00000000 -7.44674141
10 0.00000000 0.37342270 0.00000000 0.00000000 -0.56469001
11 0.00000000 -0.89852010 0.00000000 0.00000000 29.69216104
12 0.00000000 0.46274884 0.00000000 0.00000000 -2.98759190
13 0.02568057 0.00000000 -0.01316930 -0.00076475 0.00000000
14 0.00785607 0.00000000 0.00076475 -0.01316930 0.00000000
15 0.00000000 -0.01104797 0.00000000 0.00000000 0.01872439
16 0.48243965 0.00000000 1.97470066 0.11467257 0.00000000
17 0.14758545 0.00000000 -0.11467257 1.97470066 0.00000000
18 0.00000000 -1.20355111 0.00000000 0.00000000 -7.44674141
11 12 13 14 15
1 -1.34325183 1.58973397 0.00000000 0.00000000 0.70266521
2 0.62845420 25.25903673 0.00000000 0.00000000 -0.41827934
3 -0.21223657 -0.74688698 0.00000000 0.00000000 0.14711072
4 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000
5 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000
6 -0.01593516 -0.44635751 0.00000000 0.00000000 -0.76330131
7 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000
8 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000
9 0.99810424 7.14399730 0.00000000 0.00000000 0.47594921
10 -1.34325183 -1.58973397 0.00000000 0.00000000 0.70266521
11 0.62845429 -25.25903673 0.00000000 0.00000000 -0.41827933
12 -0.21223659 0.74688698 0.00000000 0.00000000 0.14711072
13 0.00000000 0.00000000 -0.20386122 -0.63734742 0.00000000
14 0.00000000 0.00000000 -0.63734742 0.20386122 0.00000000
15 0.01593516 -0.44635751 0.00000000 0.00000000 0.76330131
16 0.00000000 0.00000000 0.09765569 0.30530869 0.00000000
17 0.00000000 0.00000000 0.30530869 -0.09765569 0.00000000
18 -0.99810426 7.14399730 0.00000000 0.00000000 -0.47594921
16 17 18
1 0.00000000 0.00000000 -4.41304100
2 0.00000000 0.00000000 8.12506035
3 0.00000000 0.00000000 -0.45471561
4 -1.06083688 0.13373107 0.00000000
5 0.13373107 1.06083688 0.00000000
6 0.00000000 0.00000000 -2.16457579
7 0.76983005 -0.09704621 0.00000000
8 -0.09704621 -0.76983005 0.00000000
9 0.00000000 0.00000000 2.20499635
10 0.00000000 0.00000000 4.41304100
11 0.00000000 0.00000000 -8.12506035
12 0.00000000 0.00000000 0.45471561
13 1.06083688 -0.13373107 0.00000000
14 -0.13373107 -1.06083688 0.00000000
15 0.00000000 0.00000000 -2.16457579
16 -0.76983005 0.09704621 0.00000000
17 0.09704621 0.76983005 0.00000000
18 0.00000000 0.00000000 2.20499635
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.46462379
2 -0.03523203
3 -0.00821395
4 0.07206889
5 0.10815403
6 0.10815403
7 0.25709292
8 0.30517044
9 0.30517044
10 0.39025218
11 0.47830717
12 0.92426980
13 1.22549280
14 1.22549280
15 1.67126869
16 1.84437190
17 1.84437190
18 3.22953139
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.9905373803 au
GIC Ensemble energy: -0.9007549040 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.1590002170 au
Kinetic energy state 2: 0.4067029989 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.6761708134 au
Potential energy state 2: -1.2955468431 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.3513760603 au
Hartree energy state 2: 0.4354110430 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5751250106 au
Exchange energy state 2: -0.0743255093 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0951530239 au
Correlation energy state 2: -0.0452745325 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: -1.1217868563 au
Individual energy state 2: 0.1412528713 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.2630397275 au
x energy contribution : 0.5007995013 au
c energy contribution : 0.0498784914 au
xc energy contribution : 0.5506779927 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 34.3690615846 eV
x energy contribution : 13.6274485480 eV
c energy contribution : 1.3572628829 eV
xc energy contribution : 14.9847114309 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 = 4.326 seconds
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