941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.55000000
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2 0.45000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.014281 seconds
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1
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2
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3
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4
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7
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|
10
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|
13
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|
19
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|
25
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26
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27
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|
28
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29
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32
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35
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38
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44
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Computed ERIs in 0.855030 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.417 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 13.7293839165 | -0.7543279591 | -0.0997996190 | 0.157370 | 2.000009 |
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| 2 | -0.7720541733 | -0.4075739481 | -0.0728588363 | 0.047355 | 2.000000 |
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| 3 | -0.7978556240 | -0.4869702945 | -0.0811590798 | 0.008154 | 2.000000 |
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| 4 | -0.7981055224 | -0.4887483754 | -0.0814106553 | 0.001069 | 2.000000 |
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| 5 | -0.7981168581 | -0.4903035812 | -0.0815663803 | 0.000074 | 2.000000 |
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| 6 | -0.7981169588 | -0.4904861056 | -0.0815851802 | 0.000013 | 2.000000 |
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| 7 | -0.7981169601 | -0.4904695092 | -0.0815837072 | 0.000001 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
|
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-------------------------------------------------
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One-electron energy: -1.8906766587 au
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Kinetic energy: 1.0769873379 au
|
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|
Potential energy: -2.9676639967 au
|
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|
-------------------------------------------------
|
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|
Two-electron energy: 0.3782739843 au
|
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|
Coulomb energy: 0.9503272007 au
|
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Exchange energy: -0.4904695092 au
|
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|
Correlation energy: -0.0815837072 au
|
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-------------------------------------------------
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Electronic energy: -1.5124026744 au
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Nuclear repulsion: 0.7142857143 au
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|
Kohn-Sham energy: -0.7981169601 au
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-------------------------------------------------
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|
KS HOMO energy: -16.356075 eV
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KS LUMO energy: -2.329744 eV
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KS HOMO-LUMO gap: 14.026331 eV
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-------------------------------------------------
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-----------------------------------------
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Kohn-Sham orbital coefficients
|
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|
-----------------------------------------
|
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|
1 2 3 4 5
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1 0.93048036 -0.45476465 0.21534845 0.00000000 0.00000000
|
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2 0.29200232 -0.22100127 0.06452545 0.00000000 0.00000000
|
||
|
3 0.08299399 1.22401358 0.16594654 0.00000000 0.00000000
|
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|
4 -0.00149248 -1.29007997 -0.56795413 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.01969741 0.00112008
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00112008 -0.01969742
|
||
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7 0.01701325 0.01446091 0.00681620 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.05295363 0.00301117
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00301117 -0.05295363
|
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|
10 0.02428329 0.08560372 0.02801131 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.47709759 0.02712981
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12 0.00000000 0.00000000 0.00000000 0.02712981 -0.47709759
|
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|
13 0.00430785 0.57682317 0.20993297 0.00000000 0.00000000
|
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|
14 0.00064910 -0.00004006 -0.00544969 0.00000000 0.00000000
|
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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|
16 0.00000000 0.00000000 0.00000000 0.00369612 0.00021018
|
||
|
17 0.00064910 -0.00004006 -0.00544970 0.00000000 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00021018 -0.00369612
|
||
|
19 0.00377321 0.00692781 -0.00370988 0.00000000 0.00000000
|
||
|
20 -0.00079817 -0.00610769 -0.04716169 0.00000000 0.00000000
|
||
|
21 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 -0.01362748 -0.00077492
|
||
|
23 -0.00079821 -0.00610750 -0.04716163 0.00000000 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 -0.00077492 0.01362750
|
||
|
25 0.00573732 0.01401222 -0.01441424 0.00000000 0.00000000
|
||
|
26 0.93048036 0.45476465 0.21534845 0.00000000 0.00000000
|
||
|
27 0.29200232 0.22100127 0.06452545 0.00000000 0.00000000
|
||
|
28 0.08299399 -1.22401358 0.16594654 0.00000000 0.00000000
|
||
|
29 -0.00149248 1.29007997 -0.56795413 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.01969741 0.00112008
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00112008 -0.01969742
|
||
|
32 -0.01701325 0.01446091 -0.00681620 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.05295363 0.00301117
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00301117 -0.05295363
|
||
|
35 -0.02428329 0.08560372 -0.02801131 0.00000000 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.47709759 0.02712981
|
||
|
37 0.00000000 0.00000000 0.00000000 0.02712981 -0.47709759
|
||
|
38 -0.00430785 0.57682317 -0.20993297 0.00000000 0.00000000
|
||
|
39 0.00064910 0.00004006 -0.00544969 0.00000000 0.00000000
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 -0.00369612 -0.00021018
|
||
|
42 0.00064910 0.00004006 -0.00544970 0.00000000 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 -0.00021018 0.00369612
|
||
|
44 0.00377321 -0.00692781 -0.00370988 0.00000000 0.00000000
|
||
|
45 -0.00079817 0.00610769 -0.04716169 0.00000000 0.00000000
|
||
|
46 0.00000000 0.00000001 -0.00000000 0.00000000 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.01362748 0.00077492
|
||
|
48 -0.00079821 0.00610750 -0.04716163 0.00000000 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00077492 -0.01362750
|
||
|
50 0.00573732 -0.01401222 -0.01441424 0.00000000 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.26660719 -0.49879086 0.00000000 0.00000000 0.57954511
|
||
|
2 -0.27935330 -0.24519804 0.00000000 0.00000000 0.93408765
|
||
|
3 -1.64849610 1.96623253 0.00000000 0.00000000 -1.52017095
|
||
|
4 -5.43284403 -0.74558583 0.00000000 0.00000000 0.21278083
|
||
|
5 0.00000000 0.00000000 0.01031880 -0.00058761 0.00000000
|
||
|
6 0.00000000 0.00000000 0.00058761 0.01031881 0.00000000
|
||
|
7 -0.01013667 0.00014853 0.00000000 0.00000000 0.00630228
|
||
|
8 0.00000000 0.00000000 -0.31129485 0.01772692 0.00000000
|
||
|
9 0.00000000 0.00000000 -0.01772691 -0.31129499 0.00000000
|
||
|
10 -0.17797575 -0.16077425 0.00000000 0.00000000 -0.07020237
|
||
|
11 0.00000000 0.00000000 -2.87672268 0.16381711 0.00000000
|
||
|
12 0.00000000 0.00000000 -0.16381709 -2.87672302 0.00000000
|
||
|
13 -0.83736810 -1.28176590 0.00000000 0.00000000 -1.99887953
|
||
|
14 -0.00538789 -0.02921556 0.00000000 0.00000000 0.04164808
|
||
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00075021 -0.00004272 0.00000000
|
||
|
17 -0.00538789 -0.02921555 0.00000000 0.00000000 0.04164806
|
||
|
18 0.00000000 0.00000000 0.00004272 0.00075021 0.00000000
|
||
|
19 -0.01598020 -0.03684730 0.00000000 0.00000000 0.05731989
|
||
|
20 -0.07358668 -0.22210619 0.00000000 0.00000000 0.49328464
|
||
|
21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
|
||
|
22 0.00000000 0.00000000 -0.30781554 0.01752879 0.00000000
|
||
|
23 -0.07358675 -0.22210627 0.00000000 0.00000000 0.49328482
|
||
|
24 0.00000000 0.00000000 -0.01752878 -0.30781571 0.00000000
|
||
|
25 -0.15182450 -0.50652980 0.00000000 0.00000000 0.20172451
|
||
|
26 -0.26660719 -0.49879086 0.00000000 0.00000000 0.57954511
|
||
|
27 0.27935330 -0.24519804 0.00000000 0.00000000 0.93408765
|
||
|
28 1.64849610 1.96623253 0.00000000 0.00000000 -1.52017094
|
||
|
29 5.43284403 -0.74558583 0.00000000 0.00000000 0.21278083
|
||
|
30 0.00000000 0.00000000 -0.01031880 0.00058761 0.00000000
|
||
|
31 0.00000000 0.00000000 -0.00058761 -0.01031881 0.00000000
|
||
|
32 -0.01013667 -0.00014853 0.00000000 0.00000000 -0.00630228
|
||
|
33 0.00000000 0.00000000 0.31129485 -0.01772692 0.00000000
|
||
|
34 0.00000000 0.00000000 0.01772691 0.31129499 0.00000000
|
||
|
35 -0.17797575 0.16077425 0.00000000 0.00000000 0.07020237
|
||
|
36 0.00000000 0.00000000 2.87672268 -0.16381711 0.00000000
|
||
|
37 0.00000000 0.00000000 0.16381709 2.87672302 0.00000000
|
||
|
38 -0.83736810 1.28176590 0.00000000 0.00000000 1.99887953
|
||
|
39 0.00538789 -0.02921556 0.00000000 0.00000000 0.04164808
|
||
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00075021 -0.00004272 0.00000000
|
||
|
42 0.00538789 -0.02921555 0.00000000 0.00000000 0.04164806
|
||
|
43 0.00000000 0.00000000 0.00004272 0.00075021 0.00000000
|
||
|
44 0.01598020 -0.03684730 0.00000000 0.00000000 0.05731989
|
||
|
45 0.07358668 -0.22210619 0.00000000 0.00000000 0.49328464
|
||
|
46 -0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
|
||
|
47 0.00000000 0.00000000 -0.30781554 0.01752879 0.00000000
|
||
|
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11 12 13 14 15
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16 17 18 19 20
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29 0.00000000 -0.39704959 0.00000000 0.00000000 0.22294617
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34 0.62806002 0.00000000 0.05007977 0.88061868 0.00000000
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39 0.00000000 -0.06657472 0.00000000 0.00000000 0.12580993
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
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1 -0.25391121 -0.00000001 -0.00000013 0.00000000 0.00000000
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2 9.62965533 0.00000032 0.00000276 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.04083888 0.00232279
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31 0.00000000 0.00000000 0.00000000 0.00232279 -0.04083888
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32 0.04887337 0.00000000 0.00000004 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.03392132 0.59639933
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35 3.64904642 0.00000022 0.00000190 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.18065021 0.01027482
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39 -0.00745512 0.00000032 -0.03952358 0.00000000 0.00000000
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40 0.00000000 -0.04563822 -0.00000035 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00000000 -0.06601569 1.16067767
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50 -2.48648469 0.00000007 0.00000063 0.00000000 0.00000000
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26 27 28 29 30
|
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1 0.19433855 -0.41474546 0.00000000 0.00000000 -1.38550423
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2 -6.05969981 2.18067737 0.00000000 0.00000000 -28.53913570
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3 -76.37478410 1.25343542 0.00000000 0.00000000 -36.67907513
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4 0.11509143 -0.19165142 0.00000000 0.00000000 -1.09042454
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13 -15.71335174 -1.50772269 0.00000000 0.00000000 -8.53044063
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14 0.18853297 -0.05291258 0.00000000 0.00000000 0.04046185
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23 3.91908214 -0.18442839 0.00000000 0.00000000 1.79109193
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25 0.89468333 -2.47182914 0.00000000 0.00000000 -2.04350238
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26 -0.19433855 -0.41474546 0.00000000 0.00000000 1.38550423
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27 6.05969981 2.18067737 0.00000000 0.00000000 28.53913570
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28 76.37478410 1.25343542 0.00000000 0.00000000 36.67907513
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29 -0.11509143 -0.19165142 0.00000000 0.00000000 1.09042454
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30 0.00000000 0.00000000 0.06303453 -0.00357821 0.00000000
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36 0.00000000 0.00000000 -2.00556671 0.11384785 0.00000000
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31 32 33 34 35
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33 0.00000000 0.00000000 -0.47250012 0.02675741 0.00000000
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37 0.00000000 0.00000000 0.00943616 0.16663007 0.00000000
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38 0.75654437 9.47665518 0.00000000 0.00000000 -0.00000003
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39 0.53213951 0.66040186 0.00000000 0.00000000 -0.59165316
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||
|
40 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00001695
|
||
|
41 0.00000000 0.00000000 -0.33174653 0.01878661 0.00000000
|
||
|
42 0.53213957 0.66040190 0.00000000 0.00000000 0.59165310
|
||
|
43 0.00000000 0.00000000 -0.01878661 -0.33174654 0.00000000
|
||
|
44 0.87890398 -0.26255296 0.00000000 0.00000000 -0.00000005
|
||
|
45 1.57437607 4.20203034 0.00000000 0.00000000 0.21769655
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000624
|
||
|
47 0.00000000 0.00000000 0.16407478 -0.00929146 0.00000000
|
||
|
48 1.57437606 4.20203032 0.00000000 0.00000000 -0.21769673
|
||
|
49 0.00000000 0.00000000 0.00929146 0.16407479 0.00000000
|
||
|
50 0.78884979 1.35737737 0.00000000 0.00000000 -0.00000005
|
||
|
36 37 38 39 40
|
||
|
1 0.00000004 0.11462763 -0.00000010 -0.00000001 0.00000000
|
||
|
2 -0.00000001 -1.89214653 0.00000093 0.00000011 0.00000000
|
||
|
3 -0.00000002 -0.64419961 0.00000163 0.00000019 0.00000000
|
||
|
4 0.00000000 0.08732652 -0.00000000 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.69187238
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.03906278
|
||
|
7 0.00000000 -1.00118447 0.00000001 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.47639296
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02689692
|
||
|
10 -0.00000000 2.16684535 0.00000041 0.00000005 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11421901
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00644875
|
||
|
13 -0.00000000 0.73266862 0.00000033 0.00000004 0.00000000
|
||
|
14 0.00001468 0.06613183 -0.82021508 -0.00001820 0.00000000
|
||
|
15 0.68318221 0.00000000 0.00002101 -0.94710275 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.61287484
|
||
|
17 -0.00001468 0.06613183 0.82021502 0.00001819 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.03460262
|
||
|
19 0.00000001 0.52137115 0.00000002 0.00000000 0.00000000
|
||
|
20 -0.00000539 0.14025800 0.46404236 0.00001028 0.00000000
|
||
|
21 -0.25137479 0.00000000 -0.00001189 0.53582977 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.37288944
|
||
|
23 0.00000541 0.14025799 -0.46404264 -0.00001031 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.02105316
|
||
|
25 0.00000001 1.58599407 -0.00000002 -0.00000000 0.00000000
|
||
|
26 0.00000004 0.11462763 0.00000010 0.00000001 0.00000000
|
||
|
27 -0.00000001 -1.89214653 -0.00000093 -0.00000011 0.00000000
|
||
|
28 -0.00000002 -0.64419961 -0.00000163 -0.00000019 0.00000000
|
||
|
29 0.00000000 0.08732652 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.69187238
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.03906278
|
||
|
32 0.00000000 1.00118447 0.00000001 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.47639296
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02689692
|
||
|
35 0.00000000 -2.16684535 0.00000041 0.00000005 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.11421901
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00644875
|
||
|
38 0.00000000 -0.73266862 0.00000033 0.00000004 0.00000000
|
||
|
39 0.00001468 0.06613183 0.82021508 0.00001820 0.00000000
|
||
|
40 0.68318221 0.00000000 -0.00002101 0.94710275 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.61287484
|
||
|
42 -0.00001468 0.06613183 -0.82021502 -0.00001819 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.03460262
|
||
|
44 0.00000001 0.52137115 -0.00000002 -0.00000000 0.00000000
|
||
|
45 -0.00000539 0.14025800 -0.46404236 -0.00001028 0.00000000
|
||
|
46 -0.25137479 0.00000000 0.00001189 -0.53582977 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.37288944
|
||
|
48 0.00000541 0.14025799 0.46404264 0.00001031 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.02105316
|
||
|
50 0.00000001 1.58599407 0.00000002 0.00000000 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -3.96235216 -4.74410979
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.03651872 3.97767384
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.58213077 2.00587012
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.74873364 -0.16360864
|
||
|
5 0.03906278 -0.61030179 0.03458486 0.00000000 0.00000000
|
||
|
6 -0.69187238 -0.03458486 -0.61030180 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.28030441 -0.09613231
|
||
|
8 -0.02689692 3.28211398 -0.18599234 0.00000000 0.00000000
|
||
|
9 0.47639297 0.18599234 3.28211402 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.98329789 0.65832538
|
||
|
11 0.00644875 0.75706758 -0.04290185 0.00000000 0.00000000
|
||
|
12 -0.11421901 0.04290185 0.75706758 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.87397243 0.38703087
|
||
|
14 0.00000000 0.00000000 0.00000000 0.00440850 -1.76870630
|
||
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
|
16 -0.03460262 1.00094522 -0.05672202 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.00440851 -1.76870630
|
||
|
18 0.61287484 0.05672202 1.00094520 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.63649114 -1.28115655
|
||
|
20 0.00000000 0.00000000 0.00000000 0.25571407 -1.40195507
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
22 0.02105316 1.02840263 -0.05827799 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.25571406 -1.40195507
|
||
|
24 -0.37288944 0.05827799 1.02840264 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.77524726 -0.89891810
|
||
|
26 0.00000000 0.00000000 0.00000000 3.96235216 -4.74410979
|
||
|
27 0.00000000 0.00000000 0.00000000 20.03651872 3.97767384
|
||
|
28 0.00000000 0.00000000 0.00000000 10.58213077 2.00587012
|
||
|
29 0.00000000 0.00000000 0.00000000 0.74873364 -0.16360864
|
||
|
30 0.03906278 0.61030179 -0.03458486 0.00000000 0.00000000
|
||
|
31 -0.69187238 0.03458486 0.61030180 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.28030441 0.09613231
|
||
|
33 -0.02689692 -3.28211398 0.18599234 0.00000000 0.00000000
|
||
|
34 0.47639297 -0.18599234 -3.28211402 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.98329789 -0.65832538
|
||
|
36 0.00644875 -0.75706758 0.04290185 0.00000000 0.00000000
|
||
|
37 -0.11421901 -0.04290185 -0.75706758 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.87397243 -0.38703087
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.00440850 -1.76870630
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 0.03460262 1.00094522 -0.05672202 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.00440851 -1.76870630
|
||
|
43 -0.61287484 0.05672202 1.00094520 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.63649114 -1.28115655
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.25571407 -1.40195507
|
||
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
|
47 -0.02105316 1.02840263 -0.05827799 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.25571406 -1.40195507
|
||
|
49 0.37288944 0.05827799 1.02840264 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.77524726 -0.89891810
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.58835311 -5.98734306 14.50895655
|
||
|
2 0.00000000 0.00000000 -19.20519639 0.28147484 9.67631940
|
||
|
3 0.00000000 0.00000000 -31.54763683 0.34531900 -4.43444836
|
||
|
4 0.00000000 0.00000000 0.35842332 -0.03980307 0.65500065
|
||
|
5 -1.11557467 0.06293035 0.00000000 0.00000000 0.00000000
|
||
|
6 -0.06293035 -1.11557467 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.41815977 -0.19621358 3.00413147
|
||
|
8 0.09408320 -0.00530730 0.00000000 0.00000000 0.00000000
|
||
|
9 0.00530730 0.09408318 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.36241084 1.12870224 6.06967592
|
||
|
11 0.47809140 -0.02696947 0.00000000 0.00000000 0.00000000
|
||
|
12 0.02696947 0.47809139 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -6.05779276 0.03297630 -0.26130061
|
||
|
14 0.00000000 0.00000000 1.77811825 -0.51645201 0.84967346
|
||
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
16 -1.30413347 0.07356708 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77811826 -0.51645201 0.84967346
|
||
|
18 -0.07356708 -1.30413348 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.60408190 1.21242730 3.61739539
|
||
|
20 0.00000000 0.00000000 3.29833034 -0.22277408 1.02569193
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.31040614 -0.01751023 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.29833032 -0.22277408 1.02569193
|
||
|
24 0.01751023 0.31040614 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35081365 0.10199498 1.86728729
|
||
|
26 0.00000000 0.00000000 -2.58835311 -5.98734306 -14.50895655
|
||
|
27 0.00000000 0.00000000 19.20519639 0.28147484 -9.67631940
|
||
|
28 0.00000000 0.00000000 31.54763683 0.34531900 4.43444836
|
||
|
29 0.00000000 0.00000000 -0.35842332 -0.03980307 -0.65500065
|
||
|
30 1.11557467 -0.06293035 0.00000000 0.00000000 0.00000000
|
||
|
31 0.06293035 1.11557467 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.41815977 0.19621358 3.00413147
|
||
|
33 -0.09408320 0.00530730 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.00530730 -0.09408318 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.36241084 -1.12870224 6.06967592
|
||
|
36 -0.47809140 0.02696947 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.02696947 -0.47809139 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -6.05779276 -0.03297630 -0.26130061
|
||
|
39 0.00000000 0.00000000 -1.77811825 -0.51645201 -0.84967346
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
41 -1.30413347 0.07356708 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77811826 -0.51645201 -0.84967346
|
||
|
43 -0.07356708 -1.30413348 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.60408190 1.21242730 -3.61739539
|
||
|
45 0.00000000 0.00000000 -3.29833034 -0.22277408 -1.02569193
|
||
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
|
47 0.31040614 -0.01751023 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.29833032 -0.22277408 -1.02569193
|
||
|
49 0.01751023 0.31040614 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35081365 0.10199498 -1.86728729
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.60107466
|
||
|
2 -0.08561650
|
||
|
3 -0.03195810
|
||
|
4 0.02664157
|
||
|
5 0.02664170
|
||
|
6 0.02814977
|
||
|
7 0.12795263
|
||
|
8 0.16433113
|
||
|
9 0.16433120
|
||
|
10 0.19206905
|
||
|
11 0.23375321
|
||
|
12 0.34762941
|
||
|
13 0.53972909
|
||
|
14 0.53973248
|
||
|
15 0.57630240
|
||
|
16 0.57630246
|
||
|
17 0.57810568
|
||
|
18 0.65084531
|
||
|
19 0.65084541
|
||
|
20 0.72785098
|
||
|
21 0.78497139
|
||
|
22 0.81931490
|
||
|
23 0.81931736
|
||
|
24 0.83080017
|
||
|
25 0.83080029
|
||
|
26 0.98452651
|
||
|
27 1.44231496
|
||
|
28 1.57373603
|
||
|
29 1.57373611
|
||
|
30 1.97194067
|
||
|
31 2.43869435
|
||
|
32 2.59876654
|
||
|
33 2.99661787
|
||
|
34 2.99661791
|
||
|
35 3.05911428
|
||
|
36 3.05911636
|
||
|
37 3.68211740
|
||
|
38 3.86498039
|
||
|
39 3.86498249
|
||
|
40 3.87048651
|
||
|
41 3.87048654
|
||
|
42 3.96875345
|
||
|
43 3.96875351
|
||
|
44 4.60198994
|
||
|
45 4.99044441
|
||
|
46 5.15371508
|
||
|
47 5.15371511
|
||
|
48 5.18272843
|
||
|
49 5.39437111
|
||
|
50 9.30112664
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -0.7981169601 au
|
||
|
GIC Ensemble energy: -0.6775536571 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.3440625560 au
|
||
|
Kinetic energy state 2: 0.7505620715 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.8958734796 au
|
||
|
Potential energy state 2: -1.8331857397 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.4409236211 au
|
||
|
Hartree energy state 2: 0.6186278048 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6711267568 au
|
||
|
Exchange energy state 2: -0.2696662066 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0956544835 au
|
||
|
Correlation energy state 2: -0.0643860917 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0612249986 au
|
||
|
c ensemble derivative state 1: 0.0000000000 au
|
||
|
xc ensemble derivative state 1: 0.0612249986 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.0748305538 au
|
||
|
c ensemble derivative state 2: 0.0000000000 au
|
||
|
xc ensemble derivative state 2: -0.0748305538 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1021578300 au
|
||
|
Individual energy state 2: -0.1585930014 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 0.9435648286 au
|
||
|
|
||
|
x energy contribution : 0.4014605502 au
|
||
|
c energy contribution : 0.0312683917 au
|
||
|
xc energy contribution : 0.4327289420 au
|
||
|
|
||
|
x ensemble derivative : -0.1360555524 au
|
||
|
c ensemble derivative : 0.0000000000 au
|
||
|
xc ensemble derivative : -0.1360555524 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 25.6757067867 eV
|
||
|
|
||
|
x energy contribution : 10.9242980041 eV
|
||
|
c energy contribution : 0.8508562780 eV
|
||
|
xc energy contribution : 11.7751542821 eV
|
||
|
|
||
|
x ensemble derivative : -3.7022601570 eV
|
||
|
c ensemble derivative : 0.0000000000 eV
|
||
|
xc ensemble derivative : -3.7022601570 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 49.042 seconds
|
||
|
|