941 lines
60 KiB
Plaintext
941 lines
60 KiB
Plaintext
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******************************************
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* eDFT: density-functional for ensembles *
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******************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 1.4000000000
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------------------
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Nuclear repulsion energy = 0.7142857143
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 9
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------------------
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s-type shell with K = 3
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Exponents Contraction
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33.8700000000 0.0060680000
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5.0950000000 0.0453080000
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1.1590000000 0.2028220000
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s-type shell with K = 1
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Exponents Contraction
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0.3258000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.1027000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0252600000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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1.4070000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.3880000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.1020000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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1.0570000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.2470000000 1.0000000000
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------------------
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Number of shells 18
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------------------
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------------------
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Number of basis functions 50
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------------------
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----------------------------------------------------------
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Number of states in ensemble = 2
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----------------------------------------------------------
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----------------------------------------------------------
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Ensemble weights
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----------------------------------------------------------
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1
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1 0.55000000
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2 0.45000000
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Nuclear Coordinates (Angstrom)
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------------------------------
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-----------------------------------------------------------------------
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Center Atomic Element Coordinates (Angstroms)
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Number X Y Z
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-----------------------------------------------------------------------
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1 1 H 0.000000 0.000000 0.000000
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2 1 H 0.000000 0.000000 0.740848
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-----------------------------------------------------------------------
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Nuclear repulsion :
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0.714285662548
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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# Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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1-4 S 0.0000 0.0000 0.0000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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5-13 P 0.0000 0.0000 0.0000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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14-25 D 0.0000 0.0000 0.0000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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26-29 S 0.0000 0.0000 1.4000 3.38700000e+01 6.06800000e-03
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5.09500000e+00 4.53080000e-02
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1.15900000e+00 2.02822000e-01
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3.25800000e-01 1.00000000e+00
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1.02700000e-01 1.00000000e+00
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2.52600000e-02 1.00000000e+00
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-----------------------------------------------------------------------
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30-38 P 0.0000 0.0000 1.4000 1.40700000e+00 1.00000000e+00
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3.88000000e-01 1.00000000e+00
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1.02000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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39-50 D 0.0000 0.0000 1.4000 1.05700000e+00 1.00000000e+00
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2.47000000e-01 1.00000000e+00
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-----------------------------------------------------------------------
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171 significant shell pairs computed in 0.038506 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 1.609826 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.802 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 | 13.7615499232 | -0.7543279591 | -0.0676336122 | 0.157650 | 2.000009 |
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| 2 | -0.7446656038 | -0.3977233194 | -0.0511915046 | 0.050332 | 2.000000 |
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| 3 | -0.7734776859 | -0.4796949752 | -0.0564028881 | 0.007975 | 2.000000 |
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| 4 | -0.7737545855 | -0.4828823985 | -0.0566391395 | 0.001055 | 2.000000 |
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| 5 | -0.7737673064 | -0.4846090048 | -0.0567442088 | 0.000054 | 2.000000 |
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| 6 | -0.7737673703 | -0.4847652190 | -0.0567543116 | 0.000016 | 2.000000 |
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| 7 | -0.7737673732 | -0.4847390828 | -0.0567528383 | 0.000001 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.8840443152 au
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Kinetic energy: 1.0597344328 au
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Potential energy: -2.9437787480 au
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-------------------------------------------------
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Two-electron energy: 0.3959912277 au
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Coulomb energy: 0.9374831488 au
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Exchange energy: -0.4847390828 au
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Correlation energy: -0.0567528383 au
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-------------------------------------------------
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Electronic energy: -1.4880530875 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7737673732 au
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-------------------------------------------------
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KS HOMO energy: -16.058669 eV
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KS LUMO energy: -2.126788 eV
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KS HOMO-LUMO gap: 13.931881 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 0.92681058 -0.44239623 0.20768137 0.26837068 0.00000000
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2 0.29135160 -0.21067755 0.06176632 -0.32070798 0.00000000
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3 0.08441042 1.09572893 0.19609227 -2.07858909 0.00000000
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4 -0.00133430 -1.42360148 -0.58047381 -5.44491808 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01986807
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00113022
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7 0.01692545 0.01402174 0.00677537 -0.01037140 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.04892857
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00278337
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10 0.02443616 0.08295545 0.02537556 -0.19334131 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.47932577
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02726710
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13 0.00468364 0.54176331 0.18607969 -0.95875093 0.00000000
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14 0.00059574 -0.00000247 -0.00583105 -0.00554655 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 0.00362588
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17 0.00059574 -0.00000247 -0.00583106 -0.00554655 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00020626
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19 0.00370946 0.00669649 -0.00422826 -0.01681927 0.00000000
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20 -0.00062591 -0.00464605 -0.04950370 -0.07461489 0.00000000
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21 0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.01168774
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23 -0.00062596 -0.00464584 -0.04950363 -0.07461498 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00066487
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25 0.00557239 0.01564840 -0.02140829 -0.16184619 0.00000000
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26 0.92681058 0.44239623 0.20768137 -0.26837068 0.00000000
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27 0.29135160 0.21067755 0.06176632 0.32070798 0.00000000
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28 0.08441042 -1.09572893 0.19609227 2.07858909 0.00000000
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29 -0.00133430 1.42360148 -0.58047381 5.44491808 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01986807
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00113022
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32 -0.01692545 0.01402174 -0.00677537 -0.01037140 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.04892857
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00278337
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35 -0.02443616 0.08295545 -0.02537556 -0.19334131 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.47932577
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02726710
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38 -0.00468364 0.54176331 -0.18607969 -0.95875093 0.00000000
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39 0.00059574 0.00000247 -0.00583105 0.00554655 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 -0.00362588
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42 0.00059574 0.00000247 -0.00583106 0.00554655 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00020626
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44 0.00370946 -0.00669649 -0.00422826 0.01681927 0.00000000
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45 -0.00062591 0.00464605 -0.04950370 0.07461489 0.00000000
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46 0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.01168774
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48 -0.00062596 0.00464584 -0.04950363 0.07461498 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00066487
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50 0.00557239 -0.01564840 -0.02140829 0.16184619 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50972699 0.00000000 0.00000000 -0.57490374
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2 0.00000000 -0.25463106 0.00000000 0.00000000 -0.93585580
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3 0.00000000 1.99414430 0.00000000 0.00000000 1.50708914
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4 0.00000000 -0.74009786 0.00000000 0.00000000 -0.20552406
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5 0.00113022 0.00000000 0.01066483 -0.00060782 0.00000000
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6 -0.01986808 0.00000000 0.00060782 0.01066484 0.00000000
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7 0.00000000 0.00039940 0.00000000 0.00000000 -0.00641272
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8 0.00278337 0.00000000 -0.31604377 0.01801225 0.00000000
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9 -0.04892856 0.00000000 -0.01801224 -0.31604393 0.00000000
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10 0.00000000 -0.16273788 0.00000000 0.00000000 0.07330911
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11 0.02726710 0.00000000 -2.88910728 0.16465849 0.00000000
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12 -0.47932578 0.00000000 -0.16465846 -2.88910766 0.00000000
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13 0.00000000 -1.27125364 0.00000000 0.00000000 2.02007186
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14 0.00000000 -0.03001084 0.00000000 0.00000000 -0.04178491
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00020626 0.00000000 0.00060700 -0.00003459 0.00000000
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17 0.00000000 -0.03001083 0.00000000 0.00000000 -0.04178489
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18 -0.00362589 0.00000000 0.00003459 0.00060700 0.00000000
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19 0.00000000 -0.03789746 0.00000000 0.00000000 -0.05722646
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20 0.00000000 -0.22973032 0.00000000 0.00000000 -0.49571516
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21 0.00000000 0.00000001 0.00000000 0.00000000 0.00000001
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22 -0.00066487 0.00000000 -0.31399891 0.01789570 0.00000000
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23 0.00000000 -0.22973041 0.00000000 0.00000000 -0.49571536
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24 0.01168776 0.00000000 -0.01789569 -0.31399911 0.00000000
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25 0.00000000 -0.51943778 0.00000000 0.00000000 -0.19603133
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26 0.00000000 -0.50972699 0.00000000 0.00000000 -0.57490374
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27 0.00000000 -0.25463106 0.00000000 0.00000000 -0.93585580
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28 0.00000000 1.99414431 0.00000000 0.00000000 1.50708914
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29 0.00000000 -0.74009786 0.00000000 0.00000000 -0.20552406
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30 0.00113022 0.00000000 -0.01066483 0.00060782 0.00000000
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31 -0.01986808 0.00000000 -0.00060782 -0.01066484 0.00000000
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32 0.00000000 -0.00039940 0.00000000 0.00000000 0.00641272
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33 0.00278337 0.00000000 0.31604377 -0.01801225 0.00000000
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34 -0.04892856 0.00000000 0.01801224 0.31604393 0.00000000
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35 0.00000000 0.16273788 0.00000000 0.00000000 -0.07330911
|
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36 0.02726710 0.00000000 2.88910728 -0.16465849 0.00000000
|
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37 -0.47932578 0.00000000 0.16465846 2.88910766 0.00000000
|
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38 0.00000000 1.27125364 0.00000000 0.00000000 -2.02007186
|
|
39 0.00000000 -0.03001084 0.00000000 0.00000000 -0.04178491
|
|
40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
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41 -0.00020626 0.00000000 0.00060700 -0.00003459 0.00000000
|
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42 0.00000000 -0.03001083 0.00000000 0.00000000 -0.04178489
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43 0.00362589 0.00000000 0.00003459 0.00060700 0.00000000
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44 0.00000000 -0.03789746 0.00000000 0.00000000 -0.05722646
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45 0.00000000 -0.22973032 0.00000000 0.00000000 -0.49571516
|
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46 0.00000000 0.00000001 0.00000000 0.00000000 0.00000001
|
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47 0.00066487 0.00000000 -0.31399891 0.01789570 0.00000000
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48 0.00000000 -0.22973041 0.00000000 0.00000000 -0.49571536
|
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49 -0.01168776 0.00000000 -0.01789569 -0.31399911 0.00000000
|
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50 0.00000000 -0.51943778 0.00000000 0.00000000 -0.19603133
|
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11 12 13 14 15
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1 0.54383185 0.81292612 0.00000036 -0.00000004 0.00000000
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2 3.16428621 2.26945792 0.00000035 -0.00000004 0.00000000
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3 56.84350237 -86.16248506 -0.00000257 0.00000029 0.00000000
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4 3.90653162 0.44432127 0.00000034 -0.00000004 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978415
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112221
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7 0.00137853 -0.04129923 -0.00000003 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.62920185
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03568993
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10 1.24183499 -0.77033196 0.00000006 -0.00000001 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.42675652
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02420671
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13 13.83139304 -18.06589594 -0.00000028 0.00000003 0.00000000
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14 -0.00673273 0.08019964 -0.02479192 0.00000016 0.00000000
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15 0.00000000 0.00000000 0.00000020 0.02862695 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00448895
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17 -0.00673273 0.08019962 0.02479212 -0.00000018 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025462
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19 0.04696799 0.02146767 0.00000011 -0.00000001 0.00000000
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20 -0.35485951 1.98887578 0.46786179 -0.00000336 0.00000000
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21 0.00000000 -0.00000002 -0.00000376 -0.54023908 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.16219295
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23 -0.35485957 1.98887603 -0.46786002 0.00000316 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00920000
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25 0.39221377 1.48836355 0.00000095 -0.00000011 0.00000000
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26 -0.54383185 -0.81292612 0.00000036 -0.00000004 0.00000000
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27 -3.16428621 -2.26945792 0.00000035 -0.00000004 0.00000000
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28 -56.84350237 86.16248506 -0.00000257 0.00000029 0.00000000
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29 -3.90653162 -0.44432127 0.00000034 -0.00000004 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01978415
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112221
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32 0.00137853 -0.04129923 0.00000003 -0.00000000 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.62920185
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03568993
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35 1.24183499 -0.77033196 -0.00000006 0.00000001 0.00000000
|
|
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|
|
3 0.00000000 0.00000000 0.00000000 -10.58128521 2.00382163
|
|
4 0.00000000 0.00000000 0.00000000 -0.74764307 -0.16343300
|
|
5 -0.03905139 -0.60984455 0.03455004 0.00000000 0.00000000
|
|
6 0.69181777 -0.03455004 -0.60984457 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27954483 -0.09678202
|
|
8 0.02686767 3.27982825 -0.18581490 0.00000000 0.00000000
|
|
9 -0.47597618 0.18581489 3.27982829 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98121484 0.66115598
|
|
11 -0.00643508 0.75585454 -0.04282207 0.00000000 0.00000000
|
|
12 0.11400107 0.04282207 0.75585455 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87297882 0.38667246
|
|
14 0.00000000 0.00000000 0.00000000 0.00466016 -1.76938259
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.03459593 1.00139373 -0.05673281 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00466018 -1.76938260
|
|
18 -0.61288681 0.05673281 1.00139372 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.63699171 -1.27721745
|
|
20 0.00000000 0.00000000 0.00000000 0.25644970 -1.40084424
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
22 -0.02103285 1.02730145 -0.05820058 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.25644968 -1.40084423
|
|
24 0.37260903 0.05820058 1.02730146 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.77379371 -0.89730645
|
|
26 0.00000000 0.00000000 0.00000000 3.96374418 -4.75161084
|
|
27 0.00000000 0.00000000 0.00000000 20.03149207 3.97564544
|
|
28 0.00000000 0.00000000 0.00000000 10.58128521 2.00382163
|
|
29 0.00000000 0.00000000 0.00000000 0.74764307 -0.16343300
|
|
30 -0.03905139 0.60984455 -0.03455004 0.00000000 0.00000000
|
|
31 0.69181777 0.03455004 0.60984457 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27954483 0.09678202
|
|
33 0.02686767 -3.27982825 0.18581490 0.00000000 0.00000000
|
|
34 -0.47597618 -0.18581489 -3.27982829 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98121484 -0.66115598
|
|
36 -0.00643508 -0.75585454 0.04282207 0.00000000 0.00000000
|
|
37 0.11400107 -0.04282207 -0.75585455 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87297882 -0.38667246
|
|
39 0.00000000 0.00000000 0.00000000 -0.00466016 -1.76938259
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.03459593 1.00139373 -0.05673281 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00466018 -1.76938260
|
|
43 0.61288681 0.05673281 1.00139372 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.63699171 -1.27721745
|
|
45 0.00000000 0.00000000 0.00000000 -0.25644970 -1.40084424
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
47 0.02103285 1.02730145 -0.05820058 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.25644968 -1.40084423
|
|
49 -0.37260903 0.05820058 1.02730146 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.77379371 -0.89730645
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.58839658 -5.97585359 14.50703324
|
|
2 0.00000000 0.00000000 -19.17884756 0.27245029 9.67754123
|
|
3 0.00000000 0.00000000 -31.49868939 0.34049085 -4.42334339
|
|
4 0.00000000 0.00000000 0.35831234 -0.03939301 0.65445756
|
|
5 1.11579063 -0.06293618 0.00000000 0.00000000 0.00000000
|
|
6 0.06293618 1.11579062 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.41680123 -0.19561470 3.00434023
|
|
8 -0.09462922 0.00533756 0.00000000 0.00000000 0.00000000
|
|
9 -0.00533756 -0.09462920 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.35000294 1.12631363 6.06971901
|
|
11 -0.47767292 0.02694314 0.00000000 0.00000000 0.00000000
|
|
12 -0.02694314 -0.47767291 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.04781201 0.03194858 -0.25947308
|
|
14 0.00000000 0.00000000 1.77776400 -0.51218929 0.84910200
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 1.30376600 -0.07353893 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77776402 -0.51218929 0.84910200
|
|
18 0.07353893 1.30376601 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.60572831 1.21534337 3.61685040
|
|
20 0.00000000 0.00000000 3.29463693 -0.21940568 1.02437457
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.31033122 0.01750423 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.29463690 -0.21940568 1.02437457
|
|
24 -0.01750423 -0.31033121 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35044571 0.10377514 1.86618096
|
|
26 0.00000000 0.00000000 -2.58839658 -5.97585359 -14.50703324
|
|
27 0.00000000 0.00000000 19.17884756 0.27245029 -9.67754123
|
|
28 0.00000000 0.00000000 31.49868939 0.34049085 4.42334339
|
|
29 0.00000000 0.00000000 -0.35831234 -0.03939301 -0.65445756
|
|
30 -1.11579063 0.06293618 0.00000000 0.00000000 0.00000000
|
|
31 -0.06293618 -1.11579062 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.41680123 0.19561470 3.00434023
|
|
33 0.09462922 -0.00533756 0.00000000 0.00000000 0.00000000
|
|
34 0.00533756 0.09462920 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.35000294 -1.12631363 6.06971901
|
|
36 0.47767292 -0.02694314 0.00000000 0.00000000 0.00000000
|
|
37 0.02694314 0.47767291 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.04781201 -0.03194858 -0.25947308
|
|
39 0.00000000 0.00000000 -1.77776400 -0.51218929 -0.84910200
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.30376600 -0.07353893 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77776402 -0.51218929 -0.84910200
|
|
43 0.07353893 1.30376601 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.60572831 1.21534337 -3.61685040
|
|
45 0.00000000 0.00000000 -3.29463693 -0.21940568 -1.02437457
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.31033122 0.01750423 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.29463690 -0.21940568 -1.02437457
|
|
49 -0.01750423 -0.31033121 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35044571 0.10377514 -1.86618096
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.59014519
|
|
2 -0.07815800
|
|
3 -0.02963038
|
|
4 0.03036813
|
|
5 0.03139686
|
|
6 0.03139700
|
|
7 0.13175291
|
|
8 0.16842056
|
|
9 0.16842063
|
|
10 0.19525528
|
|
11 0.23893661
|
|
12 0.35145825
|
|
13 0.54513072
|
|
14 0.54513376
|
|
15 0.58348987
|
|
16 0.58348996
|
|
17 0.58516688
|
|
18 0.65737995
|
|
19 0.65738006
|
|
20 0.73293373
|
|
21 0.79267451
|
|
22 0.82550553
|
|
23 0.82550777
|
|
24 0.83742042
|
|
25 0.83742056
|
|
26 0.99047033
|
|
27 1.45132445
|
|
28 1.58196107
|
|
29 1.58196116
|
|
30 1.98074858
|
|
31 2.44644384
|
|
32 2.60749436
|
|
33 3.00710057
|
|
34 3.00710062
|
|
35 3.06881325
|
|
36 3.06881519
|
|
37 3.69306910
|
|
38 3.87506865
|
|
39 3.87507066
|
|
40 3.88109852
|
|
41 3.88109857
|
|
42 3.97892577
|
|
43 3.97892585
|
|
44 4.61271050
|
|
45 4.99927082
|
|
46 5.16483050
|
|
47 5.16483054
|
|
48 5.19260910
|
|
49 5.40575233
|
|
50 9.31272240
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7737673732 au
|
|
GIC Ensemble energy: -0.6503419999 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.3378312603 au
|
|
Kinetic energy state 2: 0.7198383103 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8888210404 au
|
|
Potential energy state 2: -1.7887270572 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4375648676 au
|
|
Hartree energy state 2: 0.6008808767 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6691617376 au
|
|
Exchange energy state 2: -0.2593336159 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0653155508 au
|
|
Correlation energy state 2: -0.0466174109 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0605096731 au
|
|
c ensemble derivative state 1: -0.0031017814 au
|
|
xc ensemble derivative state 1: 0.0574078917 au
|
|
|
|
x ensemble derivative state 2: -0.0739562671 au
|
|
c ensemble derivative state 2: 0.0037910661 au
|
|
xc ensemble derivative state 2: -0.0701652010 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0762085950 au
|
|
Individual energy state 2: -0.1298383837 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 0.9463702113 au
|
|
|
|
x energy contribution : 0.4098281217 au
|
|
c energy contribution : 0.0186981398 au
|
|
xc energy contribution : 0.4285262615 au
|
|
|
|
x ensemble derivative : -0.1344659402 au
|
|
c ensemble derivative : 0.0068928475 au
|
|
xc ensemble derivative : -0.1275730927 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 25.7520451367 eV
|
|
|
|
x energy contribution : 11.1519912211 eV
|
|
c energy contribution : 0.5088023009 eV
|
|
xc energy contribution : 11.6607935220 eV
|
|
|
|
x ensemble derivative : -3.6590046050 eV
|
|
c ensemble derivative : 0.1875639351 eV
|
|
xc ensemble derivative : -3.4714406699 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 114.498 seconds
|
|
|