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 0.77500000
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2 0.22500000
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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 0.014931 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 0.874008 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.415 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: RMFL20 *
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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 | 15.4160151979 | -0.7991207647 | -0.0870192295 | 0.083428 | 2.000014 |
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| 2 | -0.9623680389 | -0.4666435598 | -0.0684876040 | 0.050045 | 2.000000 |
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| 3 | -0.9702822837 | -0.4921389714 | -0.0705468124 | 0.021380 | 2.000000 |
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| 4 | -0.9721856908 | -0.5111886930 | -0.0721868293 | 0.000624 | 2.000000 |
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| 5 | -0.9721878098 | -0.5112328501 | -0.0722052471 | 0.000205 | 2.000000 |
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| 6 | -0.9721878766 | -0.5112528327 | -0.0722070080 | 0.000024 | 2.000000 |
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| 7 | -0.9721878782 | -0.5112635493 | -0.0722079836 | 0.000002 | 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: -2.1733540999 au
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Kinetic energy: 1.0644371541 au
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Potential energy: -3.2377912540 au
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-------------------------------------------------
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Two-electron energy: 0.4868805074 au
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Coulomb energy: 1.0703520403 au
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Exchange energy: -0.5112635493 au
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Correlation energy: -0.0722079836 au
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-------------------------------------------------
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Electronic energy: -1.6864735925 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9721878782 au
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-------------------------------------------------
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KS HOMO energy: -13.616162 eV
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KS LUMO energy: -1.278750 eV
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KS HOMO-LUMO gap: 12.337412 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 -0.87190022 -0.32874607 0.16805237 0.26565620 0.00000000
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2 -0.28789073 -0.17051357 0.03366071 -0.50542169 0.00000000
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3 -0.10051153 1.65160577 0.35006593 -3.62429802 0.00000000
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4 -0.00070030 -2.38444850 -0.63292958 -5.30598778 0.00000000
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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 -0.01945723
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7 -0.01357211 0.01039098 0.00576776 -0.01090028 0.00000000
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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 -0.02609486
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10 -0.01942919 0.06557284 0.01569879 -0.25141202 0.00000000
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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 -0.49391386
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13 -0.00208723 0.60225287 0.14851175 -1.45968220 0.00000000
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14 -0.00028710 -0.00042987 -0.00831920 -0.00761157 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 0.00000000
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17 -0.00028710 -0.00042987 -0.00831920 -0.00761157 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00282254
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19 -0.00230546 0.00322869 -0.00814323 -0.01969958 0.00000000
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20 -0.00283051 -0.01985264 -0.06999403 -0.09769626 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.00283054 -0.01985274 -0.06999406 -0.09769619 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00713771
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25 -0.00606622 -0.00120532 -0.04979684 -0.21557078 0.00000000
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26 -0.87189850 0.32873887 0.16808848 -0.26564305 0.00000000
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27 -0.28788536 0.17051309 0.03365230 0.50542964 0.00000000
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28 -0.10054096 -1.65163332 0.34895305 3.62427594 0.00000000
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29 -0.00070107 2.38449290 -0.63297432 5.30597462 0.00000000
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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 -0.01945688
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32 0.01357214 0.01039119 -0.00576629 -0.01090036 0.00000000
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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 -0.02610206
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35 0.01942880 0.06557331 -0.01567229 -0.25141401 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49396243
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38 0.00209354 0.60225379 -0.14823152 -1.45969473 0.00000000
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39 -0.00028709 0.00043036 -0.00831831 0.00761194 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 0.00000000
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42 -0.00028710 0.00043036 -0.00831831 0.00761194 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00282259
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44 -0.00230540 -0.00322824 -0.00814388 0.01970013 0.00000000
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45 -0.00282984 0.01985681 -0.06997511 0.09769977 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 -0.00282986 0.01985691 -0.06997515 0.09769970 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00712900
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50 -0.00606516 0.00120736 -0.04979205 0.21557953 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50878940 0.00000000 0.00000000 0.60458358
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2 0.00000000 -0.22280494 0.00000000 0.00000000 0.97744882
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3 0.00000000 1.99314564 0.00000000 0.00000000 -1.64209533
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4 0.00000000 -0.70089349 0.00000000 0.00000000 0.22746324
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5 -0.01945723 0.00000000 0.00000000 0.01241995 0.00000000
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6 0.00000000 0.00000000 0.01241994 0.00000000 0.00000000
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7 0.00000000 0.00305342 0.00000000 0.00000000 0.00616495
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8 -0.02609488 0.00000000 -0.00000000 -0.33238166 0.00000000
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9 0.00000000 0.00000000 -0.33238159 0.00000000 0.00000000
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10 0.00000000 -0.17022275 0.00000000 0.00000000 -0.06987232
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11 -0.49391395 0.00000000 -0.00000002 -2.94889527 0.00000000
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12 0.00000000 0.00000000 -2.94889513 0.00000002 0.00000000
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13 0.00000000 -1.40749504 0.00000000 0.00000000 -1.98716276
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14 0.00000000 -0.03075641 0.00000000 0.00000000 0.04527511
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00282254 0.00000000 0.00000000 0.00039590 0.00000000
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17 0.00000000 -0.03075642 0.00000000 0.00000000 0.04527512
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18 0.00000000 0.00000000 0.00039590 0.00000000 0.00000000
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19 0.00000000 -0.03734726 0.00000000 0.00000000 0.06015152
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20 0.00000000 -0.22639404 0.00000000 0.00000000 0.53113736
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00713770 0.00000000 -0.00000000 -0.34070662 0.00000000
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23 0.00000000 -0.22639400 0.00000000 0.00000000 0.53113727
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24 0.00000000 0.00000000 -0.34070654 0.00000000 0.00000000
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25 0.00000000 -0.56069001 0.00000000 0.00000000 0.22309804
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26 0.00000000 -0.50879224 0.00000000 0.00000000 0.60459132
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27 0.00000000 -0.22286610 0.00000000 0.00000000 0.97745515
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28 0.00000000 1.99259373 0.00000000 0.00000000 -1.64358229
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29 0.00000000 -0.70085573 0.00000000 0.00000000 0.22741775
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30 -0.01945688 0.00000000 0.00000000 -0.01241981 0.00000000
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31 0.00000000 0.00000000 -0.01241981 0.00000000 0.00000000
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32 0.00000000 -0.00305313 0.00000000 0.00000000 -0.00616438
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33 -0.02610206 0.00000000 0.00000000 0.33237768 0.00000000
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34 0.00000000 0.00000000 0.33237760 -0.00000000 0.00000000
|
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35 0.00000000 0.17024765 0.00000000 0.00000000 0.06989101
|
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36 -0.49396233 0.00000000 0.00000002 2.94889055 0.00000000
|
|
37 0.00000000 0.00000000 2.94889038 -0.00000002 0.00000000
|
|
38 0.00000000 1.40762361 0.00000000 0.00000000 1.98749128
|
|
39 0.00000000 -0.03075578 0.00000000 0.00000000 0.04527605
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00282259 0.00000000 0.00000000 0.00039592 0.00000000
|
|
42 0.00000000 -0.03075579 0.00000000 0.00000000 0.04527606
|
|
43 0.00000000 0.00000000 0.00039592 0.00000000 0.00000000
|
|
44 0.00000000 -0.03734796 0.00000000 0.00000000 0.06015136
|
|
45 0.00000000 -0.22638592 0.00000000 0.00000000 0.53116551
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00712901 0.00000000 -0.00000000 -0.34070774 0.00000000
|
|
48 0.00000000 -0.22638586 0.00000000 0.00000000 0.53116541
|
|
49 0.00000000 0.00000000 -0.34070765 0.00000000 0.00000000
|
|
50 0.00000000 -0.56069663 0.00000000 0.00000000 0.22311268
|
|
11 12 13 14 15
|
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1 -0.47023082 0.86315598 0.00000017 0.00000000 0.06652956
|
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2 -3.14836558 2.61097588 0.00000015 0.00000000 -0.65544712
|
|
3 -65.25486621 -81.12785620 -0.00000013 0.00000000 -2.11733972
|
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4 -3.62819627 0.70851974 0.00000012 0.00000000 0.37589282
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00584658 -0.04158489 -0.00000001 0.00000000 -0.06853666
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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10 -1.37599982 -0.66500840 0.00000004 0.00000000 0.35934661
|
|
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 -15.58150889 -16.81240442 0.00000003 0.00000000 1.77322046
|
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14 0.01417149 0.08269551 0.02783184 -0.00000000 0.06579500
|
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15 0.00000000 0.00000000 0.00000000 0.03213736 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01417149 0.08269552 -0.02783176 0.00000000 0.06579501
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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19 -0.04984983 0.02922321 0.00000004 0.00000000 0.07995031
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20 0.52988158 2.01854643 -0.46897167 0.00000001 0.36359349
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21 0.00000000 0.00000000 -0.00000001 -0.54152218 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.52988153 2.01854629 0.46897227 -0.00000001 0.36359337
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.30548315 1.57599460 0.00000032 0.00000000 1.89700807
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26 0.47023282 -0.86315459 0.00000019 0.00000000 0.06653430
|
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27 3.14836843 -2.61096584 0.00000011 0.00000000 -0.65547511
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28 65.25487048 81.12785897 -0.00000175 0.00000000 -2.11748221
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29 3.62818983 -0.70852243 0.00000012 0.00000000 0.37587607
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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 -0.00584650 -0.04158512 0.00000001 0.00000000 0.06853697
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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 -1.37600074 -0.66500714 0.00000001 0.00000000 -0.35933865
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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38 -15.58148723 -16.81239071 0.00000031 0.00000000 -1.77318159
|
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39 -0.01417147 -0.08269643 0.02783199 -0.00000000 0.06579531
|
|
40 0.00000000 0.00000000 0.00000000 0.03213754 0.00000000
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18 -0.00000003 -1.01795048 0.00000003 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64787478 -1.23748433
|
|
20 0.00000000 0.00000000 0.00000000 0.26397347 -1.39052169
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.37055136 -0.00000003 -1.01581946 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26397348 -1.39052169
|
|
24 0.00000002 -1.01581945 0.00000003 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76102920 -0.88882058
|
|
26 0.00000000 0.00000000 0.00000000 3.99112350 -4.82516536
|
|
27 0.00000000 0.00000000 0.00000000 20.02366955 3.95981631
|
|
28 0.00000000 0.00000000 0.00000000 10.56802325 1.98813234
|
|
29 0.00000000 0.00000000 0.00000000 0.74097937 -0.16240160
|
|
30 0.69233071 -0.00000002 -0.59717732 0.00000000 0.00000000
|
|
31 0.00000004 -0.59717731 0.00000002 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26421860 0.10027319
|
|
33 -0.47411602 0.00000008 3.26216836 0.00000000 0.00000000
|
|
34 -0.00000002 3.26216834 -0.00000008 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97617820 -0.68107060
|
|
36 0.11314597 0.00000002 0.74251189 0.00000000 0.00000000
|
|
37 0.00000001 0.74251189 -0.00000002 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86409966 -0.37931498
|
|
39 0.00000000 0.00000000 0.00000000 -0.01012546 -1.77587552
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61401895 -0.00000003 -1.01796058 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01012544 -1.77587551
|
|
43 0.00000003 -1.01796059 0.00000003 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64787444 -1.23748190
|
|
45 0.00000000 0.00000000 0.00000000 -0.26397252 -1.39050965
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37056863 -0.00000003 -1.01581343 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26397253 -1.39050965
|
|
49 -0.00000002 -1.01581342 0.00000003 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76103117 -0.88881504
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61905646 -5.86219343 14.48386339
|
|
2 0.00000000 0.00000000 -18.85573780 0.19002472 9.68543769
|
|
3 0.00000000 0.00000000 -31.06509242 0.29625785 -4.31286397
|
|
4 0.00000000 0.00000000 0.35992018 -0.03584498 0.64952609
|
|
5 0.00000006 1.12449162 0.00000000 0.00000000 0.00000000
|
|
6 -1.12449163 0.00000006 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39677530 -0.18228625 3.00704520
|
|
8 -0.00000001 -0.11904296 0.00000000 0.00000000 0.00000000
|
|
9 0.11904298 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.19581196 1.09223408 6.06374004
|
|
11 -0.00000002 -0.47932694 0.00000000 0.00000000 0.00000000
|
|
12 0.47932694 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.95716107 0.01930961 -0.24156978
|
|
14 0.00000000 0.00000000 1.77529269 -0.46891143 0.84060437
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000007 1.29415755 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77529266 -0.46891143 0.84060437
|
|
18 -1.29415754 0.00000007 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63387547 1.24046621 3.60659372
|
|
20 0.00000000 0.00000000 3.26149343 -0.18698571 1.00997983
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000002 -0.31585363 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26149345 -0.18698571 1.00997983
|
|
24 0.31585363 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35383440 0.11471536 1.85290925
|
|
26 0.00000000 0.00000000 -2.61906754 -5.86219412 -14.48386197
|
|
27 0.00000000 0.00000000 18.85574928 0.19004749 -9.68543774
|
|
28 0.00000000 0.00000000 31.06509782 0.29627847 4.31286380
|
|
29 0.00000000 0.00000000 -0.35992071 -0.03584458 -0.64952608
|
|
30 -0.00000006 -1.12449150 0.00000000 0.00000000 0.00000000
|
|
31 1.12449151 -0.00000006 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39677529 0.18228729 3.00704521
|
|
33 0.00000001 0.11904301 0.00000000 0.00000000 0.00000000
|
|
34 -0.11904303 0.00000001 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.19581319 -1.09224451 6.06374004
|
|
36 0.00000002 0.47932689 0.00000000 0.00000000 0.00000000
|
|
37 -0.47932689 0.00000002 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.95716192 -0.01931415 -0.24156993
|
|
39 0.00000000 0.00000000 -1.77529773 -0.46891229 -0.84060435
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000007 1.29415805 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77529770 -0.46891228 -0.84060435
|
|
43 -1.29415804 0.00000007 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63387944 1.24046709 -3.60659411
|
|
45 0.00000000 0.00000000 -3.26149715 -0.18698735 -1.00997980
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.00000002 -0.31585376 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26149716 -0.18698735 -1.00997980
|
|
49 0.31585376 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35383708 0.11471601 -1.85290904
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.50038474
|
|
2 -0.04699320
|
|
3 -0.01974340
|
|
4 0.04367257
|
|
5 0.05678023
|
|
6 0.05678031
|
|
7 0.14918358
|
|
8 0.18512081
|
|
9 0.18512086
|
|
10 0.20940041
|
|
11 0.25910913
|
|
12 0.37231243
|
|
13 0.57362910
|
|
14 0.57362915
|
|
15 0.61743440
|
|
16 0.63356778
|
|
17 0.63356783
|
|
18 0.68742182
|
|
19 0.68742188
|
|
20 0.76417149
|
|
21 0.82759914
|
|
22 0.85519833
|
|
23 0.85519842
|
|
24 0.86503776
|
|
25 0.86503782
|
|
26 1.02387842
|
|
27 1.50090374
|
|
28 1.62908249
|
|
29 1.62908256
|
|
30 2.02369073
|
|
31 2.50585686
|
|
32 2.66854544
|
|
33 3.10173141
|
|
34 3.10173142
|
|
35 3.14406264
|
|
36 3.14406385
|
|
37 3.77520953
|
|
38 3.94550691
|
|
39 3.94550902
|
|
40 3.95317269
|
|
41 3.95317273
|
|
42 4.04526637
|
|
43 4.04526642
|
|
44 4.68234122
|
|
45 5.06626447
|
|
46 5.25072747
|
|
47 5.25072749
|
|
48 5.26856017
|
|
49 5.49223903
|
|
50 9.39886481
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9721878782 au
|
|
GIC Ensemble energy: -0.8686771616 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2352293217 au
|
|
Kinetic energy state 2: 0.4761530214 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7674134665 au
|
|
Potential energy state 2: -1.4135369665 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3780233701 au
|
|
Hartree energy state 2: 0.4710454986 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6258762484 au
|
|
Exchange energy state 2: -0.1164864745 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0804416471 au
|
|
Correlation energy state 2: -0.0442502189 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0340346123 au
|
|
c ensemble derivative state 1: -0.0016936085 au
|
|
xc ensemble derivative state 1: 0.0323410038 au
|
|
|
|
x ensemble derivative state 2: -0.1172303312 au
|
|
c ensemble derivative state 2: 0.0058335404 au
|
|
xc ensemble derivative state 2: -0.1113967908 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1138519522 au
|
|
Individual energy state 2: -0.0241862165 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0896657356 au
|
|
|
|
x energy contribution : 0.5093897739 au
|
|
c energy contribution : 0.0361914282 au
|
|
xc energy contribution : 0.5455812020 au
|
|
|
|
x ensemble derivative : -0.1512649435 au
|
|
c ensemble derivative : 0.0075271489 au
|
|
xc ensemble derivative : -0.1437377946 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.6513149650 eV
|
|
|
|
x energy contribution : 13.8612017713 eV
|
|
c energy contribution : 0.9848189228 eV
|
|
xc energy contribution : 14.8460206941 eV
|
|
|
|
x ensemble derivative : -4.1161287689 eV
|
|
c ensemble derivative : 0.2048241533 eV
|
|
xc ensemble derivative : -3.9113046155 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 111.849 seconds
|
|
|