940 lines
60 KiB
Plaintext
940 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 0.75000000
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2 0.25000000
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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 0.014712 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 0.825142 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.465 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: RS51 *
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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 | 15.3435685082 | -0.7082888208 | -0.1015781309 | 0.088777 | 2.000014 |
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| 2 | -0.9198030045 | -0.4248142649 | -0.0794672728 | 0.044992 | 2.000000 |
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| 3 | -0.9275587673 | -0.4500496575 | -0.0822938236 | 0.016525 | 2.000000 |
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| 4 | -0.9288908642 | -0.4643062966 | -0.0840047497 | 0.000493 | 2.000000 |
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| 5 | -0.9288927801 | -0.4643997945 | -0.0840295176 | 0.000056 | 2.000000 |
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| 6 | -0.9288927930 | -0.4644435203 | -0.0840345104 | 0.000004 | 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: -2.1325231653 au
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Kinetic energy: 1.0407173122 au
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Potential energy: -3.1732404776 au
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-------------------------------------------------
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Two-electron energy: 0.4893446581 au
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Coulomb energy: 1.0378226888 au
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Exchange energy: -0.4644435203 au
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Correlation energy: -0.0840345104 au
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-------------------------------------------------
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Electronic energy: -1.6431785073 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9288927930 au
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-------------------------------------------------
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KS HOMO energy: -13.592591 eV
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KS LUMO energy: -1.291200 eV
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KS HOMO-LUMO gap: 12.301391 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 -0.86779016 0.32519180 -0.16967837 0.26330241 0.00000000
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2 -0.28761456 0.16558795 -0.03636267 -0.50983032 0.00000000
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3 -0.10117750 -1.55142393 -0.34368487 -3.67241515 0.00000000
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4 -0.00078430 2.38395883 0.63185328 -5.30893354 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01932704
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00110662
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7 -0.01361352 -0.01023179 -0.00577880 -0.01081115 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.02567567
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00147013
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10 -0.01963113 -0.06477697 -0.01571565 -0.25287530 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.49333794
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02824739
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13 -0.00218955 -0.58185646 -0.14539448 -1.47150069 0.00000000
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14 -0.00032901 0.00036538 0.00814997 -0.00751572 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 0.00000000 0.00283567
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17 -0.00032898 0.00036538 0.00814999 -0.00751574 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00016236
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19 -0.00229043 -0.00327650 0.00793663 -0.01972022 0.00000000
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20 -0.00305291 0.01793082 0.06828810 -0.09619293 0.00000000
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21 -0.00000001 0.00000002 0.00000001 0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00682203
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23 -0.00305283 0.01793047 0.06828800 -0.09619317 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00039061
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25 -0.00613531 -0.00078223 0.04853185 -0.21556509 0.00000000
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26 -0.86779016 -0.32519180 -0.16967837 -0.26330241 0.00000000
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27 -0.28761456 -0.16558795 -0.03636267 0.50983032 0.00000000
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28 -0.10117750 1.55142393 -0.34368487 3.67241515 0.00000000
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29 -0.00078430 -2.38395883 0.63185328 5.30893354 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01932704
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00110662
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32 0.01361352 -0.01023179 0.00577880 -0.01081115 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.02567567
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00147013
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35 0.01963113 -0.06477697 0.01571565 -0.25287530 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.49333794
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02824739
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38 0.00218955 -0.58185646 0.14539448 -1.47150069 0.00000000
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39 -0.00032901 -0.00036538 0.00814997 0.00751572 0.00000000
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40 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.00283567
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42 -0.00032898 -0.00036538 0.00814999 0.00751574 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016236
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44 -0.00229043 0.00327650 0.00793663 0.01972022 0.00000000
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45 -0.00305291 -0.01793082 0.06828810 0.09619293 0.00000000
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46 -0.00000001 -0.00000002 0.00000001 -0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00682203
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48 -0.00305283 -0.01793047 0.06828800 0.09619317 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00039061
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50 -0.00613531 0.00078223 0.04853185 0.21556509 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50863861 0.00000000 0.00000000 -0.60251837
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2 0.00000000 0.22563913 0.00000000 0.00000000 -0.97728368
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3 0.00000000 -1.99639063 0.00000000 0.00000000 1.64029578
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4 0.00000000 0.70182088 0.00000000 0.00000000 -0.22742655
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5 -0.00110662 0.00000000 0.01237709 -0.00071181 0.00000000
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6 0.01932704 0.00000000 0.00071181 0.01237711 0.00000000
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7 0.00000000 -0.00306808 0.00000000 0.00000000 -0.00617361
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8 -0.00147013 0.00000000 -0.33113452 0.01904354 0.00000000
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9 0.02567566 0.00000000 -0.01904352 -0.33113481 0.00000000
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10 0.00000000 0.17011922 0.00000000 0.00000000 0.06989623
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11 -0.02824739 0.00000000 -2.94298288 0.16925076 0.00000000
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12 0.49333795 0.00000000 -0.16925072 -2.94298347 0.00000000
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13 0.00000000 1.40363977 0.00000000 0.00000000 1.98932444
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14 0.00000000 0.03077056 0.00000000 0.00000000 -0.04520546
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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16 -0.00016236 0.00000000 0.00034420 -0.00001979 0.00000000
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17 0.00000000 0.03077053 0.00000000 0.00000000 -0.04520542
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18 0.00283568 0.00000000 0.00001979 0.00034420 0.00000000
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19 0.00000000 0.03741775 0.00000000 0.00000000 -0.05999058
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20 0.00000000 0.22737445 0.00000000 0.00000000 -0.53080666
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21 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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22 0.00039061 0.00000000 -0.33951897 0.01952573 0.00000000
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23 0.00000000 0.22737461 0.00000000 0.00000000 -0.53080698
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24 -0.00682205 0.00000000 -0.01952571 -0.33951929 0.00000000
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25 0.00000000 0.56119044 0.00000000 0.00000000 -0.22308942
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26 0.00000000 0.50863861 0.00000000 0.00000000 -0.60251837
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27 0.00000000 0.22563913 0.00000000 0.00000000 -0.97728368
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28 0.00000000 -1.99639063 0.00000000 0.00000000 1.64029578
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29 0.00000000 0.70182088 0.00000000 0.00000000 -0.22742655
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30 -0.00110662 0.00000000 -0.01237709 0.00071181 0.00000000
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31 0.01932704 0.00000000 -0.00071181 -0.01237711 0.00000000
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32 0.00000000 0.00306808 0.00000000 0.00000000 0.00617361
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33 -0.00147013 0.00000000 0.33113452 -0.01904354 0.00000000
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34 0.02567566 0.00000000 0.01904352 0.33113481 0.00000000
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35 0.00000000 -0.17011922 0.00000000 0.00000000 -0.06989623
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36 -0.02824739 0.00000000 2.94298288 -0.16925076 0.00000000
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37 0.49333795 0.00000000 0.16925072 2.94298347 0.00000000
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38 0.00000000 -1.40363977 0.00000000 0.00000000 -1.98932444
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39 0.00000000 0.03077056 0.00000000 0.00000000 -0.04520546
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00016236 0.00000000 0.00034420 -0.00001979 0.00000000
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42 0.00000000 0.03077053 0.00000000 0.00000000 -0.04520542
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43 -0.00283568 0.00000000 0.00001979 0.00034420 0.00000000
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44 0.00000000 0.03741775 0.00000000 0.00000000 -0.05999058
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45 0.00000000 0.22737445 0.00000000 0.00000000 -0.53080666
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46 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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47 -0.00039061 0.00000000 -0.33951897 0.01952573 0.00000000
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48 0.00000000 0.22737461 0.00000000 0.00000000 -0.53080698
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49 0.00682205 0.00000000 -0.01952571 -0.33951929 0.00000000
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50 0.00000000 0.56119044 0.00000000 0.00000000 -0.22308942
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11 12 13 14 15
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1 -0.46592541 -0.86298370 -0.00000060 -0.00000011 0.06778568
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2 -3.14088925 -2.63947377 -0.00000052 -0.00000009 -0.65646441
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3 -65.47580268 80.88946579 0.00000341 0.00000062 -2.11834517
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4 -3.62160706 -0.72336188 -0.00000042 -0.00000008 0.37598340
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 -0.00607524 0.04136906 0.00000003 0.00000001 -0.06841908
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -1.37732212 0.65402561 -0.00000006 -0.00000001 0.35962863
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 -15.62681622 16.75524773 0.00000071 0.00000013 1.77350628
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14 0.01438633 -0.08255867 0.02785015 0.00183487 0.06587642
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15 -0.00000000 -0.00000000 -0.00211875 0.03215873 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01438636 -0.08255862 -0.02785045 -0.00183492 0.06587640
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04974741 -0.02961245 -0.00000017 -0.00000003 0.07990306
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20 0.53430704 -2.01682072 -0.46798722 -0.03083316 0.36427213
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21 -0.00000001 0.00000003 0.03560280 -0.54038364 -0.00000003
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.53430721 -2.01682116 0.46798472 0.03083270 0.36427252
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.30134775 -1.58014862 -0.00000110 -0.00000020 1.89767696
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26 0.46592541 0.86298370 -0.00000060 -0.00000011 0.06778568
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27 3.14088925 2.63947377 -0.00000052 -0.00000009 -0.65646441
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28 65.47580268 -80.88946579 0.00000341 0.00000062 -2.11834517
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29 3.62160706 0.72336188 -0.00000042 -0.00000008 0.37598340
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 -0.00607524 0.04136906 -0.00000003 -0.00000001 0.06841908
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -1.37732212 0.65402561 0.00000006 0.00000001 -0.35962863
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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|
|
3 0.00000000 0.00000000 0.00000000 -10.57125473 1.98769776
|
|
4 0.00000000 0.00000000 0.00000000 -0.74088665 -0.16239180
|
|
5 0.03847796 0.59579015 -0.03345639 0.00000000 0.00000000
|
|
6 -0.69158795 0.03345639 0.59579016 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26369583 -0.10098983
|
|
8 -0.02634017 -3.25554335 0.18281393 0.00000000 0.00000000
|
|
9 0.47342807 -0.18281393 -3.25554335 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97566139 0.68400830
|
|
11 0.00628560 -0.74074474 0.04159627 0.00000000 0.00000000
|
|
12 -0.11297501 -0.04159627 -0.74074474 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86464671 0.37934213
|
|
14 0.00000000 0.00000000 0.00000000 0.01028072 -1.77659998
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
16 -0.03410019 -1.01680695 0.05709845 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01028089 -1.77660001
|
|
18 0.61290355 -0.05709845 -1.01680694 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64826381 -1.23404841
|
|
20 0.00000000 0.00000000 0.00000000 0.26425847 -1.39021606
|
|
21 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
22 0.02057478 -1.01356059 0.05691615 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26425836 -1.39021605
|
|
24 -0.36980311 -0.05691615 -1.01356059 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76065381 -0.88768177
|
|
26 0.00000000 0.00000000 0.00000000 3.99320437 -4.83413054
|
|
27 0.00000000 0.00000000 0.00000000 20.02252129 3.95830699
|
|
28 0.00000000 0.00000000 0.00000000 10.57125473 1.98769776
|
|
29 0.00000000 0.00000000 0.00000000 0.74088665 -0.16239180
|
|
30 0.03847796 -0.59579015 0.03345639 0.00000000 0.00000000
|
|
31 -0.69158795 -0.03345639 -0.59579016 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26369583 0.10098983
|
|
33 -0.02634017 3.25554335 -0.18281393 0.00000000 0.00000000
|
|
34 0.47342807 0.18281393 3.25554335 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97566139 -0.68400830
|
|
36 0.00628560 0.74074474 -0.04159627 0.00000000 0.00000000
|
|
37 -0.11297501 0.04159627 0.74074474 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86464671 -0.37934213
|
|
39 0.00000000 0.00000000 0.00000000 -0.01028072 -1.77659998
|
|
40 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
41 0.03410019 -1.01680695 0.05709845 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01028089 -1.77660001
|
|
43 -0.61290355 -0.05709845 -1.01680694 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64826381 -1.23404841
|
|
45 0.00000000 0.00000000 0.00000000 -0.26425847 -1.39021606
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
47 -0.02057478 -1.01356059 0.05691615 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26425836 -1.39021605
|
|
49 0.36980311 -0.05691615 -1.01356059 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76065381 -0.88768177
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61941833 -5.85321720 14.48282851
|
|
2 0.00000000 0.00000000 -18.83801112 0.18220213 9.68686526
|
|
3 0.00000000 0.00000000 -31.04304953 0.29248270 -4.30716341
|
|
4 0.00000000 0.00000000 0.36001802 -0.03554661 0.64940082
|
|
5 1.12292451 0.06336659 0.00000000 0.00000000 0.00000000
|
|
6 0.06336659 -1.12292450 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39558623 -0.18186197 3.00716865
|
|
8 -0.11984508 -0.00676285 0.00000000 0.00000000 0.00000000
|
|
9 -0.00676285 0.11984503 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.18761907 1.09019153 6.06387698
|
|
11 -0.47871009 -0.02701359 0.00000000 0.00000000 0.00000000
|
|
12 -0.02701359 0.47871006 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.95262528 0.01842746 -0.24056209
|
|
14 0.00000000 0.00000000 1.77506557 -0.46509344 0.84014959
|
|
15 0.00000000 0.00000000 -0.00000001 0.00000000 -0.00000000
|
|
16 1.29172446 0.07289197 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77506568 -0.46509346 0.84014960
|
|
18 0.07289197 -1.29172447 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63532754 1.24289896 3.60614015
|
|
20 0.00000000 0.00000000 3.25954416 -0.18423305 1.00928667
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.31559611 -0.01780908 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25954409 -0.18423305 1.00928667
|
|
24 -0.01780908 0.31559609 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35380674 0.11613163 1.85238259
|
|
26 0.00000000 0.00000000 -2.61941833 -5.85321720 -14.48282851
|
|
27 0.00000000 0.00000000 18.83801112 0.18220213 -9.68686526
|
|
28 0.00000000 0.00000000 31.04304953 0.29248270 4.30716341
|
|
29 0.00000000 0.00000000 -0.36001802 -0.03554661 -0.64940082
|
|
30 -1.12292451 -0.06336659 0.00000000 0.00000000 0.00000000
|
|
31 -0.06336659 1.12292450 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39558623 0.18186197 3.00716865
|
|
33 0.11984508 0.00676285 0.00000000 0.00000000 0.00000000
|
|
34 0.00676285 -0.11984503 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.18761907 -1.09019153 6.06387698
|
|
36 0.47871009 0.02701359 0.00000000 0.00000000 0.00000000
|
|
37 0.02701359 -0.47871006 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.95262528 -0.01842746 -0.24056209
|
|
39 0.00000000 0.00000000 -1.77506557 -0.46509344 -0.84014959
|
|
40 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
|
41 1.29172446 0.07289197 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77506568 -0.46509346 -0.84014960
|
|
43 0.07289197 -1.29172447 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63532754 1.24289896 -3.60614015
|
|
45 0.00000000 0.00000000 -3.25954416 -0.18423305 -1.00928667
|
|
46 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
|
|
47 -0.31559611 -0.01780908 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25954409 -0.18423305 -1.00928667
|
|
49 -0.01780908 0.31559609 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35380674 0.11613163 -1.85238259
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49951853
|
|
2 -0.04745073
|
|
3 -0.02054050
|
|
4 0.04360445
|
|
5 0.05501427
|
|
6 0.05501453
|
|
7 0.14849653
|
|
8 0.18363890
|
|
9 0.18363906
|
|
10 0.20817024
|
|
11 0.25913329
|
|
12 0.37132575
|
|
13 0.57165644
|
|
14 0.57165648
|
|
15 0.61705521
|
|
16 0.63242560
|
|
17 0.63242582
|
|
18 0.68622277
|
|
19 0.68622297
|
|
20 0.76308122
|
|
21 0.82756685
|
|
22 0.85327154
|
|
23 0.85327170
|
|
24 0.86368407
|
|
25 0.86368430
|
|
26 1.02294630
|
|
27 1.50092283
|
|
28 1.62828257
|
|
29 1.62828283
|
|
30 2.02353829
|
|
31 2.50601717
|
|
32 2.66933354
|
|
33 3.10202279
|
|
34 3.10202300
|
|
35 3.14362489
|
|
36 3.14362599
|
|
37 3.77664673
|
|
38 3.94538778
|
|
39 3.94538972
|
|
40 3.95405973
|
|
41 3.95405990
|
|
42 4.04605614
|
|
43 4.04605636
|
|
44 4.68363542
|
|
45 5.06639641
|
|
46 5.25156378
|
|
47 5.25156412
|
|
48 5.26933681
|
|
49 5.49406269
|
|
50 9.40164063
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9288927930 au
|
|
GIC Ensemble energy: -0.8175745529 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2299239402 au
|
|
Kinetic energy state 2: 0.4730974283 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7611723589 au
|
|
Potential energy state 2: -1.4094448336 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3754090887 au
|
|
Hartree energy state 2: 0.4703364492 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5809951578 au
|
|
Exchange energy state 2: -0.1147886080 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952672451 au
|
|
Correlation energy state 2: -0.0503363063 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: -1.1178160186 au
|
|
Individual energy state 2: 0.0831498440 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.2009658626 au
|
|
|
|
x energy contribution : 0.4662065498 au
|
|
c energy contribution : 0.0449309388 au
|
|
xc energy contribution : 0.5111374886 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 32.6799456830 eV
|
|
|
|
x energy contribution : 12.6861263914 eV
|
|
c energy contribution : 1.2226331195 eV
|
|
xc energy contribution : 13.9087595109 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 = 40.371 seconds
|
|
|