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 0.77500000
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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 0.014344 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 0.836723 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.409 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 | 15.4817755896 | -0.7674399546 | -0.1019090389 | 0.079704 | 2.000015 |
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| 2 | -0.9787841719 | -0.4779921017 | -0.0817115267 | 0.040049 | 2.000000 |
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| 3 | -0.9843788227 | -0.5017637559 | -0.0841703939 | 0.014313 | 2.000000 |
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| 4 | -0.9852526488 | -0.5129802695 | -0.0854322633 | 0.000745 | 2.000000 |
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| 5 | -0.9852563492 | -0.5136008816 | -0.0855092027 | 0.000022 | 2.000000 |
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| 6 | -0.9852563569 | -0.5136151521 | -0.0855115524 | 0.000003 | 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: -2.1768017291 au
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Kinetic energy: 1.0715608481 au
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Potential energy: -3.2483625772 au
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-------------------------------------------------
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Two-electron energy: 0.4772596579 au
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Coulomb energy: 1.0763863625 au
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Exchange energy: -0.5136151521 au
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Correlation energy: -0.0855115524 au
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-------------------------------------------------
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Electronic energy: -1.6995420712 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9852563569 au
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-------------------------------------------------
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KS HOMO energy: -13.778591 eV
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KS LUMO energy: -1.359009 eV
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KS HOMO-LUMO gap: 12.419582 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 -0.87394206 -0.33639283 -0.17122804 0.26472092 0.00000000
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2 -0.28847060 -0.17009401 -0.03481006 -0.48297782 0.00000000
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3 -0.09933640 1.76026581 -0.33599218 -3.40435741 0.00000000
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4 -0.00054994 -2.28850309 0.62783862 -5.32842197 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932076
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00109186
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7 -0.01361855 0.01067731 -0.00576329 -0.01077567 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02807241
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00158644
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10 -0.01954765 0.06916027 -0.01691083 -0.24297799 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49201741
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02780509
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13 -0.00195624 0.63569464 -0.15868779 -1.39754924 0.00000000
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14 -0.00030956 -0.00038404 0.00813656 -0.00752880 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 -0.00284376
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17 -0.00030958 -0.00038406 0.00813656 -0.00752879 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016071
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19 -0.00234865 0.00349847 0.00791034 -0.01926880 0.00000000
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20 -0.00279323 -0.01980681 0.06888950 -0.09733257 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 0.00770832
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23 -0.00279323 -0.01980678 0.06888949 -0.09733259 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00043562
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25 -0.00622059 0.00014725 0.04631287 -0.21036998 0.00000000
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26 -0.87394206 0.33639283 -0.17122804 -0.26472092 0.00000000
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27 -0.28847060 0.17009401 -0.03481006 0.48297782 0.00000000
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28 -0.09933640 -1.76026581 -0.33599218 3.40435741 0.00000000
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29 -0.00054994 2.28850309 0.62783862 5.32842197 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932076
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00109186
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32 0.01361855 0.01067731 0.00576329 -0.01077567 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02807241
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00158644
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35 0.01954765 0.06916027 0.01691083 -0.24297799 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49201741
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02780509
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38 0.00195624 0.63569464 0.15868779 -1.39754924 0.00000000
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39 -0.00030956 0.00038404 0.00813656 0.00752880 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 0.00284376
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42 -0.00030958 0.00038406 0.00813656 0.00752879 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00016071
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44 -0.00234865 -0.00349847 0.00791034 0.01926880 0.00000000
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45 -0.00279323 0.01980681 0.06888950 0.09733257 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 -0.00770832
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48 -0.00279323 0.01980678 0.06888949 0.09733259 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043562
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50 -0.00622059 -0.00014725 0.04631287 0.21036998 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50480649 0.00000000 0.00000000 0.60559830
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2 0.00000000 -0.21997179 0.00000000 0.00000000 0.97600866
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3 0.00000000 1.98307635 0.00000000 0.00000000 -1.64459669
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4 0.00000000 -0.70375407 0.00000000 0.00000000 0.22958874
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5 0.00109186 0.00000000 0.01224819 -0.00068810 0.00000000
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6 -0.01932076 0.00000000 0.00068810 0.01224819 0.00000000
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7 0.00000000 0.00291363 0.00000000 0.00000000 0.00613328
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8 0.00158644 0.00000000 -0.32990056 0.01853382 0.00000000
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9 -0.02807243 0.00000000 -0.01853382 -0.32990061 0.00000000
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10 0.00000000 -0.16936899 0.00000000 0.00000000 -0.06885404
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11 0.02780509 0.00000000 -2.93880631 0.16510217 0.00000000
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12 -0.49201739 0.00000000 -0.16510217 -2.93880639 0.00000000
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13 0.00000000 -1.40961927 0.00000000 0.00000000 -1.97933369
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14 0.00000000 -0.03045654 0.00000000 0.00000000 0.04513797
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00016071 0.00000000 0.00044154 -0.00002481 0.00000000
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17 0.00000000 -0.03045654 0.00000000 0.00000000 0.04513798
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18 -0.00284376 0.00000000 0.00002481 0.00044153 0.00000000
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19 0.00000000 -0.03696750 0.00000000 0.00000000 0.06006790
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20 0.00000000 -0.22356701 0.00000000 0.00000000 0.52922994
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21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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22 -0.00043561 0.00000000 -0.33745315 0.01895812 0.00000000
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23 0.00000000 -0.22356703 0.00000000 0.00000000 0.52922995
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24 0.00770830 0.00000000 -0.01895812 -0.33745320 0.00000000
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25 0.00000000 -0.55521400 0.00000000 0.00000000 0.22452134
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26 0.00000000 -0.50480649 0.00000000 0.00000000 0.60559830
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27 0.00000000 -0.21997179 0.00000000 0.00000000 0.97600866
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28 0.00000000 1.98307635 0.00000000 0.00000000 -1.64459669
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29 0.00000000 -0.70375407 0.00000000 0.00000000 0.22958874
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30 0.00109186 0.00000000 -0.01224819 0.00068810 0.00000000
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31 -0.01932076 0.00000000 -0.00068810 -0.01224819 0.00000000
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32 0.00000000 -0.00291363 0.00000000 0.00000000 -0.00613328
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33 0.00158644 0.00000000 0.32990056 -0.01853382 0.00000000
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34 -0.02807243 0.00000000 0.01853382 0.32990061 0.00000000
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35 0.00000000 0.16936899 0.00000000 0.00000000 0.06885404
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36 0.02780509 0.00000000 2.93880631 -0.16510217 0.00000000
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37 -0.49201739 0.00000000 0.16510217 2.93880639 0.00000000
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38 0.00000000 1.40961927 0.00000000 0.00000000 1.97933369
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39 0.00000000 -0.03045654 0.00000000 0.00000000 0.04513797
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00016071 0.00000000 0.00044154 -0.00002481 0.00000000
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42 0.00000000 -0.03045654 0.00000000 0.00000000 0.04513798
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43 0.00284376 0.00000000 0.00002481 0.00044153 0.00000000
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44 0.00000000 -0.03696750 0.00000000 0.00000000 0.06006790
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45 0.00000000 -0.22356701 0.00000000 0.00000000 0.52922994
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46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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47 0.00043561 0.00000000 -0.33745315 0.01895812 0.00000000
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48 0.00000000 -0.22356703 0.00000000 0.00000000 0.52922995
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49 -0.00770830 0.00000000 -0.01895812 -0.33745320 0.00000000
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50 0.00000000 -0.55521400 0.00000000 0.00000000 0.22452134
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11 12 13 14 15
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1 -0.47428774 -0.85910953 0.00000009 0.00000001 0.06545461
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2 -3.14556040 -2.58737780 -0.00000006 -0.00000001 -0.65278494
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3 -64.72677214 81.45082906 -0.00000043 -0.00000004 -2.11665824
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4 -3.65568848 -0.69244113 0.00000007 0.00000001 0.37688017
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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 -0.00551625 0.04156709 -0.00000001 -0.00000000 -0.06849843
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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 -1.36512462 0.67283899 0.00000004 0.00000000 0.35771939
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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 -15.47298104 16.89224608 0.00000024 0.00000002 1.77742394
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14 0.01365001 -0.08249734 -0.02763094 0.00030555 0.06543283
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15 0.00000000 0.00000000 -0.00035282 -0.03190544 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01365000 -0.08249735 0.02763096 -0.00030555 0.06543282
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04964878 -0.02868975 0.00000002 0.00000000 0.07953759
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20 0.51754365 -2.01635541 0.46887091 -0.00518491 0.36151810
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21 0.00000000 0.00000000 0.00598703 0.54140537 -0.00000001
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.51754365 -2.01635546 -0.46887072 0.00518493 0.36151825
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.31125937 -1.57005308 0.00000030 0.00000003 1.89519652
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26 0.47428774 0.85910953 0.00000009 0.00000001 0.06545461
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27 3.14556040 2.58737780 -0.00000006 -0.00000001 -0.65278494
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28 64.72677214 -81.45082906 -0.00000043 -0.00000004 -2.11665824
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29 3.65568848 0.69244113 0.00000007 0.00000001 0.37688017
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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 -0.00551625 0.04156709 0.00000001 0.00000000 0.06849843
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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 -1.36512462 0.67283899 -0.00000004 -0.00000000 -0.35771939
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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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5 -0.69129281 -0.03320326 0.59658418 0.00000000 0.00000000
|
|
6 -0.03853165 0.59658419 0.03320326 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26468415 -0.09996713
|
|
8 0.47360758 0.18134500 -3.25834179 0.00000000 0.00000000
|
|
9 0.02639819 -3.25834183 -0.18134500 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97857420 0.67985405
|
|
11 -0.11306163 0.04129693 -0.74200838 0.00000000 0.00000000
|
|
12 -0.00630189 -0.74200840 -0.04129693 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86566914 0.37958576
|
|
14 0.00000000 0.00000000 0.00000000 0.01026189 -1.77569056
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 0.61307098 0.05654864 -1.01604561 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01026181 -1.77569053
|
|
18 0.03417168 -1.01604560 -0.05654864 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64740264 -1.23938925
|
|
20 0.00000000 0.00000000 0.00000000 0.26415836 -1.39123005
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.37017058 0.05648207 -1.01484949 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26415840 -1.39123006
|
|
24 -0.02063277 -1.01484951 -0.05648207 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76158942 -0.88965981
|
|
26 0.00000000 0.00000000 0.00000000 3.98968297 -4.82262978
|
|
27 0.00000000 0.00000000 0.00000000 20.02960085 3.96111775
|
|
28 0.00000000 0.00000000 0.00000000 10.57397650 1.98944722
|
|
29 0.00000000 0.00000000 0.00000000 0.74145452 -0.16250694
|
|
30 -0.69129281 0.03320326 -0.59658418 0.00000000 0.00000000
|
|
31 -0.03853165 -0.59658419 -0.03320326 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26468415 0.09996713
|
|
33 0.47360758 -0.18134500 3.25834179 0.00000000 0.00000000
|
|
34 0.02639819 3.25834183 0.18134500 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97857420 -0.67985405
|
|
36 -0.11306163 -0.04129693 0.74200838 0.00000000 0.00000000
|
|
37 -0.00630189 0.74200840 0.04129693 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86566914 -0.37958576
|
|
39 0.00000000 0.00000000 0.00000000 -0.01026189 -1.77569056
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 -0.61307098 0.05654864 -1.01604561 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01026181 -1.77569053
|
|
43 -0.03417168 -1.01604560 -0.05654864 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64740264 -1.23938925
|
|
45 0.00000000 0.00000000 0.00000000 -0.26415836 -1.39123005
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37017058 0.05648207 -1.01484949 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26415840 -1.39123006
|
|
49 0.02063277 -1.01484951 -0.05648207 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76158942 -0.88965981
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61950143 -5.86726420 14.48504471
|
|
2 0.00000000 0.00000000 -18.86769167 0.19392211 9.68500531
|
|
3 0.00000000 0.00000000 -31.08974600 0.29837652 -4.31890843
|
|
4 0.00000000 0.00000000 0.36006611 -0.03602526 0.64981052
|
|
5 0.06327743 1.12255403 0.00000000 0.00000000 0.00000000
|
|
6 -1.12255403 0.06327743 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39761736 -0.18264583 3.00692398
|
|
8 -0.00668032 -0.11851010 0.00000000 0.00000000 0.00000000
|
|
9 0.11851010 -0.00668032 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.20132764 1.09341197 6.06388269
|
|
11 -0.02698927 -0.47879491 0.00000000 0.00000000 0.00000000
|
|
12 0.47879492 -0.02698927 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.96208946 0.01975672 -0.24256338
|
|
14 0.00000000 0.00000000 1.77549500 -0.47081250 0.84093806
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07285040 1.29238040 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77549495 -0.47081250 0.84093806
|
|
18 -1.29238041 0.07285040 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63315781 1.23927254 3.60696010
|
|
20 0.00000000 0.00000000 3.26348027 -0.18845611 1.01070520
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01777854 -0.31539473 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26348030 -0.18845611 1.01070520
|
|
24 0.31539474 -0.01777854 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35427253 0.11397693 1.85354281
|
|
26 0.00000000 0.00000000 -2.61950143 -5.86726420 -14.48504471
|
|
27 0.00000000 0.00000000 18.86769167 0.19392211 -9.68500531
|
|
28 0.00000000 0.00000000 31.08974600 0.29837652 4.31890843
|
|
29 0.00000000 0.00000000 -0.36006611 -0.03602526 -0.64981052
|
|
30 -0.06327743 -1.12255403 0.00000000 0.00000000 0.00000000
|
|
31 1.12255403 -0.06327743 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39761736 0.18264583 3.00692398
|
|
33 0.00668032 0.11851010 0.00000000 0.00000000 0.00000000
|
|
34 -0.11851010 0.00668032 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.20132764 -1.09341197 6.06388269
|
|
36 0.02698927 0.47879491 0.00000000 0.00000000 0.00000000
|
|
37 -0.47879492 0.02698927 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.96208946 -0.01975672 -0.24256338
|
|
39 0.00000000 0.00000000 -1.77549500 -0.47081250 -0.84093806
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07285040 1.29238040 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77549495 -0.47081250 -0.84093806
|
|
43 -1.29238041 0.07285040 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63315781 1.23927254 -3.60696010
|
|
45 0.00000000 0.00000000 -3.26348027 -0.18845611 -1.01070520
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01777854 -0.31539473 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26348030 -0.18845611 -1.01070520
|
|
49 0.31539474 -0.01777854 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35427253 0.11397693 -1.85354281
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.50635387
|
|
2 -0.04994264
|
|
3 -0.02077799
|
|
4 0.04193449
|
|
5 0.05431831
|
|
6 0.05431832
|
|
7 0.14713912
|
|
8 0.18319668
|
|
9 0.18319669
|
|
10 0.20773493
|
|
11 0.25647655
|
|
12 0.37024611
|
|
13 0.57061379
|
|
14 0.57061384
|
|
15 0.61391064
|
|
16 0.62945166
|
|
17 0.62945172
|
|
18 0.68419463
|
|
19 0.68419465
|
|
20 0.76128868
|
|
21 0.82379278
|
|
22 0.85215363
|
|
23 0.85215372
|
|
24 0.86172510
|
|
25 0.86172513
|
|
26 1.02078219
|
|
27 1.49626818
|
|
28 1.62475939
|
|
29 1.62475943
|
|
30 2.01923273
|
|
31 2.50148249
|
|
32 2.66386571
|
|
33 3.09578319
|
|
34 3.09578329
|
|
35 3.13855710
|
|
36 3.13855835
|
|
37 3.76934620
|
|
38 3.93997601
|
|
39 3.93997819
|
|
40 3.94742232
|
|
41 3.94742239
|
|
42 4.03982163
|
|
43 4.03982169
|
|
44 4.67669876
|
|
45 5.06127938
|
|
46 5.24466632
|
|
47 5.24466647
|
|
48 5.26316226
|
|
49 5.48605312
|
|
50 9.39272429
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9852563569 au
|
|
GIC Ensemble energy: -0.8834515750 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2392578311 au
|
|
Kinetic energy state 2: 0.4939379067 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7723442325 au
|
|
Potential energy state 2: -1.4435368758 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3804380653 au
|
|
Hartree energy state 2: 0.4815628613 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6270552058 au
|
|
Exchange energy state 2: -0.1228771895 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0956632138 au
|
|
Correlation energy state 2: -0.0505447187 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0341911576 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0341911576 au
|
|
|
|
x ensemble derivative state 2: -0.1177695427 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1177695427 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1268898839 au
|
|
Individual energy state 2: -0.0449418443 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0819480396 au
|
|
|
|
x energy contribution : 0.5041780164 au
|
|
c energy contribution : 0.0451184951 au
|
|
xc energy contribution : 0.5492965115 au
|
|
|
|
x ensemble derivative : -0.1519607003 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1519607003 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.4413057589 eV
|
|
|
|
x energy contribution : 13.7193826262 eV
|
|
c energy contribution : 1.2277367867 eV
|
|
xc energy contribution : 14.9471194129 eV
|
|
|
|
x ensemble derivative : -4.1350612749 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.1350612749 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 36.651 seconds
|
|
|