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FarDFT/Data/H2_aug-cc-pvdz_RS51_RVWN5_0.425.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 0.57500000
2 0.42500000
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 0.001355 seconds
1
2
3
6
9
10
11
12
15
Computed ERIs in 0.034555 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.013 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 | 2.9977553373 | -0.5587799949 | -0.0887657755 | 0.084323 | 2.000006 |
| 2 | -0.7512703953 | -0.3815362752 | -0.0765661502 | 0.040657 | 2.000000 |
| 3 | -0.7582403243 | -0.4273669117 | -0.0813499542 | 0.007475 | 2.000001 |
| 4 | -0.7588415723 | -0.4144078551 | -0.0798482698 | 0.001371 | 2.000001 |
| 5 | -0.7588594471 | -0.4162662502 | -0.0800537516 | 0.000024 | 2.000001 |
| 6 | -0.7588594571 | -0.4162922414 | -0.0800561808 | 0.000004 | 2.000001 |
------------------------------------------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8975830555 au
Kinetic energy: 0.9935208854 au
Potential energy: -2.8911039409 au
-------------------------------------------------
Two-electron energy: 0.4244378841 au
Coulomb energy: 0.9207863063 au
Exchange energy: -0.4162922414 au
Correlation energy: -0.0800561808 au
-------------------------------------------------
Electronic energy: -1.4731451714 au
Nuclear repulsion: 0.7142857143 au
Kohn-Sham energy: -0.7588594571 au
-------------------------------------------------
KS HOMO energy: -15.286358 eV
KS LUMO energy: -1.842463 eV
KS HOMO-LUMO gap: 13.443895 eV
-------------------------------------------------
-----------------------------------------
Kohn-Sham orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.76944311 -0.43345195 0.23894245 0.40835981 0.00000000
2 -0.12032830 -0.77619663 0.15485188 4.93688000 0.00000000
3 -0.00458430 -1.97592314 -0.60247781 -4.80041284 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897
6 -0.02997157 0.03715793 0.01744837 -0.04767145 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428
9 0.00940684 0.06891893 0.05343639 0.86155614 0.00000000
10 -0.76944311 0.43345195 0.23894245 -0.40835981 0.00000000
11 -0.12032830 0.77619663 0.15485188 -4.93688000 0.00000000
12 -0.00458430 1.97592314 -0.60247781 4.80041284 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.03992048
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00467897
15 0.02997157 0.03715793 -0.01744837 -0.04767145 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.49463086
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.05797428
18 -0.00940684 0.06891893 -0.05343639 0.86155614 0.00000000
6 7 8 9 10
1 0.00000000 -0.39193376 0.00000000 0.00000000 0.61479312
2 0.00000000 0.93157816 0.00000000 0.00000000 -28.90513113
3 0.00000000 -0.50041635 0.00000000 0.00000000 3.15479100
4 0.00467897 0.00000000 -0.00596036 -0.00013975 0.00000000
5 0.03992048 0.00000000 -0.00013975 0.00596036 0.00000000
6 0.00000000 -0.01971875 0.00000000 0.00000000 0.00944928
7 0.05797428 0.00000000 1.97219412 0.04624006 0.00000000
8 0.49463086 0.00000000 0.04624006 -1.97219412 0.00000000
9 0.00000000 -1.15273096 0.00000000 0.00000000 -7.18469590
10 0.00000000 -0.39193376 0.00000000 0.00000000 -0.61479312
11 0.00000000 0.93157816 0.00000000 0.00000000 28.90513113
12 0.00000000 -0.50041635 0.00000000 0.00000000 -3.15479100
13 0.00467897 0.00000000 0.00596036 0.00013975 0.00000000
14 0.03992048 0.00000000 0.00013975 -0.00596036 0.00000000
15 0.00000000 0.01971875 0.00000000 0.00000000 0.00944928
16 0.05797428 0.00000000 -1.97219412 -0.04624006 0.00000000
17 0.49463086 0.00000000 -0.04624006 1.97219412 0.00000000
18 0.00000000 1.15273096 0.00000000 0.00000000 -7.18469590
11 12 13 14 15
1 -1.29976481 1.60001712 0.00000000 0.00000000 0.72061164
2 0.59538316 26.34400822 0.00000000 0.00000000 -0.43104280
3 -0.20584407 -0.81885764 0.00000000 0.00000000 0.15231055
4 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000
5 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000
6 -0.01815266 -0.42122468 0.00000000 0.00000000 -0.76277221
7 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000
8 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000
9 1.05100401 7.42396206 0.00000000 0.00000000 0.48521326
10 -1.29976481 -1.60001712 0.00000000 0.00000000 0.72061164
11 0.59538316 -26.34400822 0.00000000 0.00000000 -0.43104280
12 -0.20584407 0.81885764 0.00000000 0.00000000 0.15231055
13 0.00000000 0.00000000 -0.15736170 -0.64970308 0.00000000
14 0.00000000 0.00000000 -0.64970308 0.15736170 0.00000000
15 0.01815266 -0.42122468 0.00000000 0.00000000 0.76277221
16 0.00000000 0.00000000 0.07780963 0.32125452 0.00000000
17 0.00000000 0.00000000 0.32125452 -0.07780963 0.00000000
18 -1.05100401 7.42396206 0.00000000 0.00000000 -0.48521326
16 17 18
1 0.00000000 0.00000000 -4.39161285
2 0.00000000 0.00000000 8.34619340
3 0.00000000 0.00000000 -0.46164583
4 1.06483100 0.09763356 0.00000000
5 -0.09763356 1.06483100 0.00000000
6 0.00000000 0.00000000 -2.16960206
7 -0.78598182 -0.07206608 0.00000000
8 0.07206608 -0.78598182 0.00000000
9 0.00000000 0.00000000 2.26814376
10 0.00000000 0.00000000 4.39161285
11 0.00000000 0.00000000 -8.34619340
12 0.00000000 0.00000000 0.46164583
13 -1.06483100 -0.09763356 0.00000000
14 0.09763356 -1.06483100 0.00000000
15 0.00000000 0.00000000 -2.16960206
16 0.78598182 0.07206608 0.00000000
17 -0.07206608 0.78598182 0.00000000
18 0.00000000 0.00000000 2.26814376
---------------------------------------
Kohn-Sham orbital energies
---------------------------------------
1
1 -0.56176330
2 -0.06770926
3 -0.02409857
4 0.04741130
5 0.06980699
6 0.06980699
7 0.22455424
8 0.27311383
9 0.27311383
10 0.35481400
11 0.43197897
12 0.86193975
13 1.14272199
14 1.14272199
15 1.58890463
16 1.76880478
17 1.76880478
18 3.14128408
-------------------------------------------------
ENSEMBLE ENERGIES
-------------------------------------------------
Ensemble energy: -0.7588594571 au
GIC Ensemble energy: -0.6319606460 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL KINETIC ENERGIES
-------------------------------------------------
Kinetic energy state 1: 1.2560930590 au
Kinetic energy state 2: 0.6382761800 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL POTENTIAL ENERGIES
-------------------------------------------------
Potential energy state 1: -3.7951330685 au
Potential energy state 2: -1.6680057095 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL HARTREE ENERGIES
-------------------------------------------------
Hartree energy state 1: 1.4112868613 au
Hartree energy state 2: 0.5557533464 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL EXCHANGE ENERGIES
-------------------------------------------------
Exchange energy state 1: -0.5765590092 au
Exchange energy state 2: -0.1994607319 au
-------------------------------------------------
-------------------------------------------------
INDIVIDUAL CORRELATION ENERGIES
-------------------------------------------------
Correlation energy state 1: -0.0949946073 au
Correlation energy state 2: -0.0598453685 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: -1.0850210504 au
Individual energy state 2: -0.0189965693 au
-------------------------------------------------
Excitation energy 1 -> 2: 1.0660244812 au
x energy contribution : 0.3770982772 au
c energy contribution : 0.0351492389 au
xc energy contribution : 0.4122475161 au
x ensemble derivative : 0.0000000000 au
c ensemble derivative : 0.0000000000 au
xc ensemble derivative : 0.0000000000 au
-------------------------------------------------
Excitation energy 1 -> 2: 29.0080036637 eV
x energy contribution : 10.2613667896 eV
c energy contribution : 0.9564595068 eV
xc energy contribution : 11.2178262963 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 = 5.395 seconds
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