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 0.67500000
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2 0.32500000
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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 0.016533 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 0.907400 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.438 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 | 14.7274563717 | -0.7576467829 | -0.0771964390 | 0.114624 | 2.000012 |
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| 2 | -0.8733471585 | -0.4399040605 | -0.0604657757 | 0.046755 | 2.000000 |
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| 3 | -0.8865534976 | -0.4825202947 | -0.0636921954 | 0.013205 | 2.000000 |
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| 4 | -0.8876200509 | -0.4966199161 | -0.0648049775 | 0.000468 | 2.000000 |
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| 5 | -0.8876223917 | -0.4971371830 | -0.0648519676 | 0.000016 | 2.000000 |
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| 6 | -0.8876223975 | -0.4971230351 | -0.0648514552 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.0427973612 au
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Kinetic energy: 1.0578867000 au
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Potential energy: -3.1006840612 au
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-------------------------------------------------
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Two-electron energy: 0.4408892495 au
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Coulomb energy: 1.0028637397 au
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Exchange energy: -0.4971230351 au
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Correlation energy: -0.0648514552 au
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-------------------------------------------------
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Electronic energy: -1.6019081117 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8876223975 au
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-------------------------------------------------
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KS HOMO energy: -14.785507 eV
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KS LUMO energy: -1.678081 eV
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KS HOMO-LUMO gap: 13.107426 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 -0.89736966 0.38152416 0.18690733 0.26807112 0.00000000
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2 -0.28989744 0.18131716 0.04629177 -0.40894981 0.00000000
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3 -0.09216547 -1.48953692 0.27385156 -2.76965724 0.00000000
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4 0.00038618 1.88915749 -0.60734920 -5.40632068 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00111756
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01955013
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7 -0.01508259 -0.01211605 0.00619343 -0.01064936 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00210771
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.03687134
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10 -0.02225276 -0.07586888 0.02055422 -0.22015480 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02782232
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.48671068
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13 -0.00340270 -0.60683017 0.17193258 -1.19362149 0.00000000
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14 -0.00042967 0.00010539 -0.00705645 -0.00661263 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 0.00018458
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17 -0.00042969 0.00010540 -0.00705644 -0.00661262 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00322897
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19 -0.00298441 -0.00499145 -0.00625558 -0.01819997 0.00000000
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20 -0.00127551 0.01076854 -0.06009577 -0.08783359 0.00000000
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21 0.00000000 -0.00000001 0.00000000 -0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00054068
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23 -0.00127554 0.01076862 -0.06009580 -0.08783355 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00945843
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25 -0.00625984 -0.00951303 -0.03480673 -0.18868635 0.00000000
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26 -0.89736966 -0.38152416 0.18690733 -0.26807112 0.00000000
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27 -0.28989744 -0.18131716 0.04629177 0.40894981 0.00000000
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28 -0.09216547 1.48953692 0.27385156 2.76965724 0.00000000
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29 0.00038618 -1.88915749 -0.60734920 5.40632068 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00111756
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01955013
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32 0.01508259 -0.01211605 -0.00619343 -0.01064936 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00210771
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03687134
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35 0.02225276 -0.07586888 -0.02055422 -0.22015480 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02782232
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.48671068
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38 0.00340270 -0.60683017 -0.17193258 -1.19362149 0.00000000
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39 -0.00042967 -0.00010539 -0.00705645 0.00661263 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 -0.00018458
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42 -0.00042969 -0.00010540 -0.00705644 0.00661262 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00322897
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44 -0.00298441 0.00499145 -0.00625558 0.01819997 0.00000000
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45 -0.00127551 -0.01076854 -0.06009577 0.08783359 0.00000000
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46 0.00000000 0.00000001 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00054068
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48 -0.00127554 -0.01076862 -0.06009580 0.08783355 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00945843
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50 -0.00625984 0.00951303 -0.03480673 0.18868635 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50699754 0.00000000 0.00000000 -0.59238481
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2 0.00000000 -0.23610796 0.00000000 0.00000000 -0.95869925
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3 0.00000000 1.99066800 0.00000000 0.00000000 1.58489088
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4 0.00000000 -0.72018066 0.00000000 0.00000000 -0.21927130
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5 0.01955013 0.00000000 -0.00066814 -0.01156697 0.00000000
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6 0.00111756 0.00000000 0.01156696 -0.00066814 0.00000000
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7 0.00000000 0.00176393 0.00000000 0.00000000 -0.00631698
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8 0.03687133 0.00000000 0.01870874 0.32388891 0.00000000
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9 0.00210771 0.00000000 -0.32388887 0.01870874 0.00000000
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10 0.00000000 -0.16613503 0.00000000 0.00000000 0.07073994
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11 0.48671069 0.00000000 0.16859095 2.91867522 0.00000000
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12 0.02782232 0.00000000 -2.91867509 0.16859096 0.00000000
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13 0.00000000 -1.34940542 0.00000000 0.00000000 1.99872884
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14 0.00000000 -0.03032101 0.00000000 0.00000000 -0.04371672
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00322897 0.00000000 -0.00003010 -0.00052107 0.00000000
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17 0.00000000 -0.03032102 0.00000000 0.00000000 -0.04371674
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18 0.00018458 0.00000000 0.00052107 -0.00003010 0.00000000
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19 0.00000000 -0.03741586 0.00000000 0.00000000 -0.05887173
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20 0.00000000 -0.22684909 0.00000000 0.00000000 -0.51482479
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21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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22 -0.00945847 0.00000000 0.01893878 0.32787135 0.00000000
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23 0.00000000 -0.22684906 0.00000000 0.00000000 -0.51482468
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24 -0.00054068 0.00000000 -0.32787128 0.01893878 0.00000000
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25 0.00000000 -0.53980614 0.00000000 0.00000000 -0.21155220
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26 0.00000000 -0.50699754 0.00000000 0.00000000 -0.59238481
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27 0.00000000 -0.23610796 0.00000000 0.00000000 -0.95869925
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28 0.00000000 1.99066800 0.00000000 0.00000000 1.58489088
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29 0.00000000 -0.72018066 0.00000000 0.00000000 -0.21927130
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30 0.01955013 0.00000000 0.00066814 0.01156697 0.00000000
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31 0.00111756 0.00000000 -0.01156696 0.00066814 0.00000000
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32 0.00000000 -0.00176393 0.00000000 0.00000000 0.00631698
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33 0.03687133 0.00000000 -0.01870874 -0.32388891 0.00000000
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34 0.00210771 0.00000000 0.32388887 -0.01870874 0.00000000
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35 0.00000000 0.16613503 0.00000000 0.00000000 -0.07073994
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36 0.48671069 0.00000000 -0.16859095 -2.91867522 0.00000000
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37 0.02782232 0.00000000 2.91867509 -0.16859096 0.00000000
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38 0.00000000 1.34940542 0.00000000 0.00000000 -1.99872884
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39 0.00000000 -0.03032101 0.00000000 0.00000000 -0.04371672
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00322897 0.00000000 -0.00003010 -0.00052107 0.00000000
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42 0.00000000 -0.03032102 0.00000000 0.00000000 -0.04371674
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43 -0.00018458 0.00000000 0.00052107 -0.00003010 0.00000000
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44 0.00000000 -0.03741586 0.00000000 0.00000000 -0.05887173
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45 0.00000000 -0.22684909 0.00000000 0.00000000 -0.51482479
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46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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47 0.00945847 0.00000000 0.01893878 0.32787135 0.00000000
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48 0.00000000 -0.22684906 0.00000000 0.00000000 -0.51482468
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49 0.00054068 0.00000000 -0.32787128 0.01893878 0.00000000
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50 0.00000000 -0.53980614 0.00000000 0.00000000 -0.21155220
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11 12 13 14 15
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1 -0.50622472 -0.84048247 0.00000017 0.00000002 0.06789130
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2 -3.15608035 -2.44837625 0.00000027 0.00000003 -0.61473936
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3 -61.33663258 83.61408985 -0.00000109 -0.00000012 -2.16432983
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4 -3.76570024 -0.58860712 0.00000012 0.00000001 0.38500044
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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 -0.00364340 0.04153568 -0.00000001 -0.00000000 -0.06907102
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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 -1.31074007 0.71754379 -0.00000001 -0.00000000 0.34265722
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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 -14.76996613 17.42617117 -0.00000048 -0.00000005 1.76072809
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14 0.01053657 -0.08162124 0.02638192 -0.00009944 0.06649599
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15 0.00000000 0.00000000 0.00011483 0.03046308 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01053655 -0.08162125 -0.02638183 0.00009945 0.06649598
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04846285 -0.02544467 0.00000006 0.00000001 0.07987624
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20 0.44506860 -2.00730039 -0.46843977 0.00176582 0.37909565
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21 0.00000000 -0.00000001 -0.00203894 -0.54090815 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.44506855 -2.00730030 0.46844068 -0.00176572 0.37909559
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.34810723 -1.53552927 0.00000023 0.00000003 1.88478284
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26 0.50622472 0.84048247 0.00000017 0.00000002 0.06789130
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27 3.15608035 2.44837625 0.00000027 0.00000003 -0.61473936
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28 61.33663258 -83.61408985 -0.00000109 -0.00000012 -2.16432983
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29 3.76570024 0.58860712 0.00000012 0.00000001 0.38500044
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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 -0.00364340 0.04153568 0.00000001 0.00000000 0.06907102
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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 -1.31074007 0.71754379 0.00000001 0.00000000 -0.34265722
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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3 0.00000000 0.00000000 0.00000000 -10.57466513 1.99579892
|
|
4 0.00000000 0.00000000 0.00000000 -0.74412458 -0.16291546
|
|
5 -0.69164143 -0.03354425 -0.60265991 0.00000000 0.00000000
|
|
6 -0.03805327 0.60265991 -0.03354425 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27129085 -0.09878104
|
|
8 0.47462120 0.18187498 3.26758664 0.00000000 0.00000000
|
|
9 0.02611308 -3.26758666 0.18187497 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97838452 0.67234636
|
|
11 -0.11346276 0.04163610 0.74803886 0.00000000 0.00000000
|
|
12 -0.00624258 -0.74803887 0.04163610 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86830702 0.38284896
|
|
14 0.00000000 0.00000000 0.00000000 0.00770702 -1.77315721
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61298114 0.05618237 1.00937896 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00770694 -1.77315719
|
|
18 0.03372548 -1.00937896 0.05618237 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64280007 -1.25574555
|
|
20 0.00000000 0.00000000 0.00000000 0.26055539 -1.39555067
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.37119148 0.05678627 1.02022864 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26055544 -1.39555067
|
|
24 -0.02042250 -1.02022865 0.05678627 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76679400 -0.89273811
|
|
26 0.00000000 0.00000000 0.00000000 3.97844969 -4.79301884
|
|
27 0.00000000 0.00000000 0.00000000 20.02726696 3.96751274
|
|
28 0.00000000 0.00000000 0.00000000 10.57466513 1.99579892
|
|
29 0.00000000 0.00000000 0.00000000 0.74412458 -0.16291546
|
|
30 -0.69164143 0.03354425 0.60265991 0.00000000 0.00000000
|
|
31 -0.03805327 -0.60265991 0.03354425 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27129085 0.09878104
|
|
33 0.47462120 -0.18187498 -3.26758664 0.00000000 0.00000000
|
|
34 0.02611308 3.26758666 -0.18187497 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97838452 -0.67234636
|
|
36 -0.11346276 -0.04163610 -0.74803886 0.00000000 0.00000000
|
|
37 -0.00624258 0.74803887 -0.04163610 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86830702 -0.38284896
|
|
39 0.00000000 0.00000000 0.00000000 -0.00770702 -1.77315721
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61298114 0.05618237 1.00937896 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00770694 -1.77315719
|
|
43 -0.03372548 -1.00937896 0.05618237 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64280007 -1.25574555
|
|
45 0.00000000 0.00000000 0.00000000 -0.26055539 -1.39555067
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37119148 0.05678627 1.02022864 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26055544 -1.39555067
|
|
49 0.02042250 -1.02022865 0.05678627 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76679400 -0.89273811
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60530029 -5.91389805 14.49465874
|
|
2 0.00000000 0.00000000 -19.00586177 0.22716978 9.68118138
|
|
3 0.00000000 0.00000000 -31.26741573 0.31621947 -4.36469916
|
|
4 0.00000000 0.00000000 0.35923724 -0.03744630 0.65185380
|
|
5 -0.06312482 1.11948438 0.00000000 0.00000000 0.00000000
|
|
6 1.11948438 0.06312482 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40613086 -0.18850517 3.00580664
|
|
8 0.00606868 -0.10762471 0.00000000 0.00000000 0.00000000
|
|
9 -0.10762473 -0.00606868 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.26732906 1.10797813 6.06622795
|
|
11 0.02696346 -0.47818225 0.00000000 0.00000000 0.00000000
|
|
12 -0.47818227 -0.02696346 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.99941614 0.02507706 -0.24998143
|
|
14 0.00000000 0.00000000 1.77648897 -0.48859164 0.84454923
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 -0.07316840 1.29760185 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77648893 -0.48859163 0.84454923
|
|
18 1.29760185 0.07316840 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62094230 1.22929818 3.61135628
|
|
20 0.00000000 0.00000000 3.27700199 -0.20163798 1.01672170
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 0.01765165 -0.31304233 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27700202 -0.20163798 1.01672170
|
|
24 -0.31304235 -0.01765164 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35237549 0.10992300 1.85905658
|
|
26 0.00000000 0.00000000 -2.60530029 -5.91389805 -14.49465874
|
|
27 0.00000000 0.00000000 19.00586177 0.22716978 -9.68118138
|
|
28 0.00000000 0.00000000 31.26741573 0.31621947 4.36469916
|
|
29 0.00000000 0.00000000 -0.35923724 -0.03744630 -0.65185380
|
|
30 0.06312482 -1.11948438 0.00000000 0.00000000 0.00000000
|
|
31 -1.11948438 -0.06312482 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40613086 0.18850517 3.00580664
|
|
33 -0.00606868 0.10762471 0.00000000 0.00000000 0.00000000
|
|
34 0.10762473 0.00606868 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.26732906 -1.10797813 6.06622795
|
|
36 -0.02696346 0.47818225 0.00000000 0.00000000 0.00000000
|
|
37 0.47818227 0.02696346 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.99941614 -0.02507706 -0.24998143
|
|
39 0.00000000 0.00000000 -1.77648897 -0.48859164 -0.84454923
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 -0.07316840 1.29760185 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77648893 -0.48859163 -0.84454923
|
|
43 1.29760185 0.07316840 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62094230 1.22929818 -3.61135628
|
|
45 0.00000000 0.00000000 -3.27700199 -0.20163798 -1.01672170
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.01765165 -0.31304233 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27700202 -0.20163798 -1.01672170
|
|
49 -0.31304235 -0.01765164 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35237549 0.10992300 -1.85905658
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.54335737
|
|
2 -0.06166835
|
|
3 -0.02524870
|
|
4 0.03588813
|
|
5 0.04393639
|
|
6 0.04393647
|
|
7 0.13956201
|
|
8 0.17594594
|
|
9 0.17594597
|
|
10 0.20163793
|
|
11 0.24820340
|
|
12 0.36101106
|
|
13 0.55917015
|
|
14 0.55917061
|
|
15 0.60071193
|
|
16 0.60856820
|
|
17 0.60856828
|
|
18 0.67218571
|
|
19 0.67218575
|
|
20 0.74828951
|
|
21 0.80948029
|
|
22 0.84029991
|
|
23 0.84030052
|
|
24 0.85064033
|
|
25 0.85064038
|
|
26 1.00701129
|
|
27 1.47608378
|
|
28 1.60568149
|
|
29 1.60568157
|
|
30 2.00208477
|
|
31 2.47677708
|
|
32 2.63885573
|
|
33 3.05591605
|
|
34 3.05591619
|
|
35 3.10728843
|
|
36 3.10728980
|
|
37 3.73551150
|
|
38 3.91130244
|
|
39 3.91130459
|
|
40 3.91817420
|
|
41 3.91817428
|
|
42 4.01319793
|
|
43 4.01319803
|
|
44 4.64841634
|
|
45 5.03347410
|
|
46 5.20920425
|
|
47 5.20920445
|
|
48 5.23187959
|
|
49 5.45040321
|
|
50 9.35737456
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8876223975 au
|
|
GIC Ensemble energy: -0.7680471173 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2837819983 au
|
|
Kinetic energy state 2: 0.5887195420 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8259317747 au
|
|
Potential energy state 2: -1.5944003487 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4066885528 au
|
|
Hartree energy state 2: 0.5324583795 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6481935526 au
|
|
Exchange energy state 2: -0.1833612370 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0738248667 au
|
|
Correlation energy state 2: -0.0465980978 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0464277751 au
|
|
c ensemble derivative state 1: -0.0023324326 au
|
|
xc ensemble derivative state 1: 0.0440953424 au
|
|
|
|
x ensemble derivative state 2: -0.0964269174 au
|
|
c ensemble derivative state 2: 0.0048442832 au
|
|
xc ensemble derivative state 2: -0.0915826343 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.0990985862 au
|
|
Individual energy state 2: -0.0804786820 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0186199042 au
|
|
|
|
x energy contribution : 0.4648323157 au
|
|
c energy contribution : 0.0272267689 au
|
|
xc energy contribution : 0.4920590845 au
|
|
|
|
x ensemble derivative : -0.1428546925 au
|
|
c ensemble derivative : 0.0071767158 au
|
|
xc ensemble derivative : -0.1356779767 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 27.7180594206 eV
|
|
|
|
x energy contribution : 12.6487315760 eV
|
|
c energy contribution : 0.7408781175 eV
|
|
xc energy contribution : 13.3896096935 eV
|
|
|
|
x ensemble derivative : -3.8872741821 eV
|
|
c ensemble derivative : 0.1952883845 eV
|
|
xc ensemble derivative : -3.6919857975 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 101.181 seconds
|
|
|