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 0.82500000
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2 0.17500000
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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 0.015601 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 0.796614 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.456 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.8701691217 | -0.7746460731 | -0.1026533863 | 0.062163 | 2.000016 |
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| 2 | -1.0182219347 | -0.4949026259 | -0.0840557011 | 0.036221 | 2.000000 |
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| 3 | -1.0217187001 | -0.5122242109 | -0.0858064789 | 0.013837 | 2.000000 |
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| 4 | -1.0223854784 | -0.5206257523 | -0.0867585589 | 0.001280 | 2.000000 |
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| 5 | -1.0223922421 | -0.5216099525 | -0.0868700249 | 0.000023 | 2.000000 |
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| 6 | -1.0223922515 | -0.5216133333 | -0.0868716431 | 0.000004 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.2433836238 au
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Kinetic energy: 1.0759078055 au
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Potential energy: -3.3192914293 au
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-------------------------------------------------
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Two-electron energy: 0.5067056580 au
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Coulomb energy: 1.1151906344 au
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Exchange energy: -0.5216133333 au
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Correlation energy: -0.0868716431 au
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-------------------------------------------------
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Electronic energy: -1.7366779658 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0223922515 au
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-------------------------------------------------
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KS HOMO energy: -13.096467 eV
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KS LUMO energy: -1.113005 eV
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KS HOMO-LUMO gap: 11.983462 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 0.86003562 -0.30771986 0.16036622 -0.26232473 0.00000000
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2 0.28691869 -0.17148021 0.02896891 0.54781817 0.00000000
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3 0.10457206 1.70090296 0.38191157 3.99646987 0.00000000
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4 0.00127861 -2.59619845 -0.64350077 5.24576820 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00112477
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932499
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7 0.01287695 0.00968950 0.00559333 0.01092431 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00126708
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02176999
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10 0.01775335 0.06096222 0.01357093 0.26524446 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.02884644
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.49561890
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13 0.00139598 0.59106617 0.13751584 1.57274895 0.00000000
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14 0.00022844 -0.00065396 -0.00890965 0.00808329 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 0.00015152
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17 0.00022850 -0.00065399 -0.00890964 0.00808326 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00260330
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19 0.00198214 0.00240566 -0.00899145 0.02030609 0.00000000
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20 0.00357250 -0.02575451 -0.07435255 0.10130850 0.00000000
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21 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00035659
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23 0.00357251 -0.02575451 -0.07435254 0.10130850 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00612665
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25 0.00584285 -0.00810186 -0.05672080 0.22676634 0.00000000
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26 0.86003562 0.30771986 0.16036622 0.26232473 0.00000000
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27 0.28691869 0.17148021 0.02896891 -0.54781817 0.00000000
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28 0.10457206 -1.70090296 0.38191157 -3.99646987 0.00000000
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29 0.00127861 2.59619845 -0.64350077 -5.24576820 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00112477
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.01932499
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32 -0.01287695 0.00968950 -0.00559333 0.01092431 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00126708
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.02176999
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35 -0.01775335 0.06096222 -0.01357093 0.26524446 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.02884644
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.49561890
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38 -0.00139598 0.59106617 -0.13751584 1.57274895 0.00000000
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39 0.00022844 0.00065396 -0.00890965 -0.00808329 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 -0.00015152
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42 0.00022850 0.00065399 -0.00890964 -0.00808326 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00260330
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44 0.00198214 -0.00240566 -0.00899145 -0.02030609 0.00000000
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45 0.00357250 0.02575451 -0.07435255 -0.10130850 0.00000000
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46 -0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00035659
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48 0.00357251 0.02575451 -0.07435254 -0.10130850 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00612665
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50 0.00584285 0.00810186 -0.05672080 -0.22676634 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50949132 0.00000000 0.00000000 -0.60950086
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2 0.00000000 0.21697245 0.00000000 0.00000000 -0.98522870
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3 0.00000000 -1.99150220 0.00000000 0.00000000 1.66736864
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4 0.00000000 0.69235543 0.00000000 0.00000000 -0.23103529
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5 0.01932498 0.00000000 -0.00076717 -0.01272103 0.00000000
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6 0.00112477 0.00000000 0.01272103 -0.00076717 0.00000000
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7 0.00000000 -0.00364521 0.00000000 0.00000000 -0.00604789
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8 0.02176993 0.00000000 0.02017601 0.33455352 0.00000000
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9 0.00126707 0.00000000 -0.33455359 0.02017600 0.00000000
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10 0.00000000 0.17204370 0.00000000 0.00000000 0.06943912
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11 0.49561894 0.00000000 0.17801833 2.95185609 0.00000000
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12 0.02884645 0.00000000 -2.95185617 0.17801832 0.00000000
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13 0.00000000 1.43157061 0.00000000 0.00000000 1.98083320
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14 0.00000000 0.03089297 0.00000000 0.00000000 -0.04588506
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00260330 0.00000000 -0.00002047 -0.00033938 0.00000000
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17 0.00000000 0.03089298 0.00000000 0.00000000 -0.04588506
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18 0.00015152 0.00000000 0.00033938 -0.00002047 0.00000000
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19 0.00000000 0.03727168 0.00000000 0.00000000 -0.06063018
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20 0.00000000 0.22578638 0.00000000 0.00000000 -0.53773161
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00612666 0.00000000 0.02075635 0.34417672 0.00000000
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23 0.00000000 0.22578640 0.00000000 0.00000000 -0.53773163
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24 -0.00035659 0.00000000 -0.34417677 0.02075635 0.00000000
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25 0.00000000 0.56874872 0.00000000 0.00000000 -0.22868285
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26 0.00000000 0.50949132 0.00000000 0.00000000 -0.60950086
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27 0.00000000 0.21697245 0.00000000 0.00000000 -0.98522870
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28 0.00000000 -1.99150220 0.00000000 0.00000000 1.66736864
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29 0.00000000 0.69235543 0.00000000 0.00000000 -0.23103529
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30 0.01932498 0.00000000 0.00076717 0.01272103 0.00000000
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31 0.00112477 0.00000000 -0.01272103 0.00076717 0.00000000
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32 0.00000000 0.00364521 0.00000000 0.00000000 0.00604789
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33 0.02176993 0.00000000 -0.02017601 -0.33455352 0.00000000
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34 0.00126707 0.00000000 0.33455359 -0.02017600 0.00000000
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35 0.00000000 -0.17204370 0.00000000 0.00000000 -0.06943912
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36 0.49561894 0.00000000 -0.17801833 -2.95185609 0.00000000
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37 0.02884645 0.00000000 2.95185617 -0.17801832 0.00000000
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38 0.00000000 -1.43157061 0.00000000 0.00000000 -1.98083320
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39 0.00000000 0.03089297 0.00000000 0.00000000 -0.04588506
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00260330 0.00000000 -0.00002047 -0.00033938 0.00000000
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42 0.00000000 0.03089298 0.00000000 0.00000000 -0.04588506
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43 -0.00015152 0.00000000 0.00033938 -0.00002047 0.00000000
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44 0.00000000 0.03727168 0.00000000 0.00000000 -0.06063018
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45 0.00000000 0.22578638 0.00000000 0.00000000 -0.53773161
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46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00612666 0.00000000 0.02075635 0.34417672 0.00000000
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48 0.00000000 0.22578640 0.00000000 0.00000000 -0.53773163
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49 0.00035659 0.00000000 -0.34417677 0.02075635 0.00000000
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50 0.00000000 0.56874872 0.00000000 0.00000000 -0.22868285
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11 12 13 14 15
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1 0.45356183 -0.87104014 -0.00000015 -0.00000000 0.06469242
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2 3.14260814 -2.68175504 0.00000013 0.00000000 -0.67366010
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3 66.87183038 79.99366889 0.00000071 0.00000002 -2.09282396
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4 3.57083322 -0.75626847 -0.00000012 -0.00000000 0.37173299
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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 0.00684285 0.04149400 0.00000001 0.00000000 -0.06818598
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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 1.40329882 0.64057669 -0.00000008 -0.00000000 0.36605176
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 15.91484510 16.53580382 -0.00000046 -0.00000001 1.78179823
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14 -0.01576564 -0.08299902 0.02838075 -0.00226989 0.06520685
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15 -0.00000000 0.00000000 0.00262105 0.03277127 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01576560 -0.08299906 -0.02838079 0.00226989 0.06520682
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05046804 -0.03091041 -0.00000003 -0.00000000 0.07968302
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20 -0.56617169 -2.02069632 -0.46771073 0.03740749 0.35448914
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21 -0.00000000 -0.00000000 -0.04319445 -0.54006566 -0.00000002
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.56617167 -2.02069631 0.46771044 -0.03740750 0.35448941
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.28656301 -1.59240470 -0.00000054 -0.00000002 1.90101694
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26 -0.45356183 0.87104014 -0.00000015 -0.00000000 0.06469242
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27 -3.14260814 2.68175504 0.00000013 0.00000000 -0.67366010
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28 -66.87183038 -79.99366889 0.00000071 0.00000002 -2.09282396
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29 -3.57083322 0.75626847 -0.00000012 -0.00000000 0.37173299
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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 0.00684285 0.04149400 -0.00000001 -0.00000000 0.06818598
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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 1.40329882 0.64057669 0.00000008 0.00000000 -0.36605176
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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38 15.91484510 16.53580382 0.00000046 0.00000001 -1.78179823
|
|
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|
|
6 -0.03869654 -0.59309015 -0.03318903 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26091879 -0.10078451
|
|
8 0.47293714 -0.18201364 3.25259564 0.00000000 0.00000000
|
|
9 0.02648176 3.25259575 0.18201364 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97649320 0.68449475
|
|
11 -0.11277079 -0.04132042 0.73839863 0.00000000 0.00000000
|
|
12 -0.00631451 0.73839867 0.04132042 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86277520 0.37762955
|
|
14 0.00000000 0.00000000 0.00000000 0.01128798 -1.77697265
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61313149 -0.05706818 1.01981221 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01128776 -1.77697258
|
|
18 0.03433183 1.01981217 0.05706818 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.65024597 -1.22945458
|
|
20 0.00000000 0.00000000 0.00000000 0.26563637 -1.38825233
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
|
22 -0.36950400 -0.05661011 1.01162639 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26563650 -1.38825235
|
|
24 -0.02069010 1.01162644 0.05661011 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75869673 -0.88734821
|
|
26 0.00000000 0.00000000 0.00000000 3.99696155 -4.83873008
|
|
27 0.00000000 0.00000000 0.00000000 20.02515382 3.95648654
|
|
28 0.00000000 0.00000000 0.00000000 10.56724440 1.98490672
|
|
29 0.00000000 0.00000000 0.00000000 0.73968409 -0.16218688
|
|
30 -0.69108064 -0.03318903 0.59309012 0.00000000 0.00000000
|
|
31 -0.03869654 0.59309015 0.03318903 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26091879 0.10078451
|
|
33 0.47293714 0.18201364 -3.25259564 0.00000000 0.00000000
|
|
34 0.02648176 -3.25259575 -0.18201364 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97649320 -0.68449475
|
|
36 -0.11277079 0.04132042 -0.73839863 0.00000000 0.00000000
|
|
37 -0.00631451 -0.73839867 -0.04132042 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86277520 -0.37762955
|
|
39 0.00000000 0.00000000 0.00000000 -0.01128798 -1.77697265
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61313149 -0.05706818 1.01981221 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01128776 -1.77697258
|
|
43 -0.03433183 1.01981217 0.05706818 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.65024597 -1.22945458
|
|
45 0.00000000 0.00000000 0.00000000 -0.26563637 -1.38825233
|
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
|
47 0.36950400 -0.05661011 1.01162639 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26563650 -1.38825235
|
|
49 0.02069010 1.01162644 0.05661011 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75869673 -0.88734821
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62590425 -5.83966602 14.47904403
|
|
2 0.00000000 0.00000000 -18.78727683 0.17419961 9.68786651
|
|
3 0.00000000 0.00000000 -30.97793293 0.28776552 -4.28991266
|
|
4 0.00000000 0.00000000 0.36029554 -0.03517037 0.64849843
|
|
5 0.06337947 1.12428280 0.00000000 0.00000000 0.00000000
|
|
6 -1.12428279 0.06337947 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39247461 -0.17931891 3.00759388
|
|
8 -0.00701661 -0.12446697 0.00000000 0.00000000 0.00000000
|
|
9 0.12446699 -0.00701661 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.16320753 1.08499320 6.06279549
|
|
11 -0.02699960 -0.47894355 0.00000000 0.00000000 0.00000000
|
|
12 0.47894358 -0.02699960 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.93886065 0.01669150 -0.23783696
|
|
14 0.00000000 0.00000000 1.77478297 -0.46030905 0.83879892
|
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
|
16 0.07268699 1.28938817 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77478280 -0.46030903 0.83879891
|
|
18 -1.28938819 0.07268699 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63988645 1.24512096 3.60438187
|
|
20 0.00000000 0.00000000 3.25480418 -0.18066968 1.00696422
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01784722 -0.31659024 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25480424 -0.18066968 1.00696422
|
|
24 0.31659026 -0.01784722 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35474473 0.11651944 1.85020946
|
|
26 0.00000000 0.00000000 -2.62590425 -5.83966602 -14.47904403
|
|
27 0.00000000 0.00000000 18.78727683 0.17419961 -9.68786651
|
|
28 0.00000000 0.00000000 30.97793293 0.28776553 4.28991266
|
|
29 0.00000000 0.00000000 -0.36029554 -0.03517037 -0.64849843
|
|
30 -0.06337947 -1.12428280 0.00000000 0.00000000 0.00000000
|
|
31 1.12428279 -0.06337947 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39247461 0.17931891 3.00759388
|
|
33 0.00701661 0.12446697 0.00000000 0.00000000 0.00000000
|
|
34 -0.12446699 0.00701661 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.16320753 -1.08499320 6.06279549
|
|
36 0.02699960 0.47894355 0.00000000 0.00000000 0.00000000
|
|
37 -0.47894358 0.02699960 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.93886065 -0.01669150 -0.23783696
|
|
39 0.00000000 0.00000000 -1.77478297 -0.46030905 -0.83879892
|
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
|
41 0.07268699 1.28938817 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77478280 -0.46030903 -0.83879891
|
|
43 -1.28938819 0.07268699 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63988645 1.24512096 -3.60438187
|
|
45 0.00000000 0.00000000 -3.25480418 -0.18066968 -1.00696422
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01784722 -0.31659024 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25480424 -0.18066968 -1.00696422
|
|
49 0.31659026 -0.01784722 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35474473 0.11651944 -1.85020946
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48128629
|
|
2 -0.04090219
|
|
3 -0.01660937
|
|
4 0.04793103
|
|
5 0.06260391
|
|
6 0.06260393
|
|
7 0.15418636
|
|
8 0.18989758
|
|
9 0.18989760
|
|
10 0.21332969
|
|
11 0.26448857
|
|
12 0.37816858
|
|
13 0.57995132
|
|
14 0.57995135
|
|
15 0.62504911
|
|
16 0.64498370
|
|
17 0.64498389
|
|
18 0.69413025
|
|
19 0.69413026
|
|
20 0.77147560
|
|
21 0.83593512
|
|
22 0.86166210
|
|
23 0.86166214
|
|
24 0.87136495
|
|
25 0.87136497
|
|
26 1.03157662
|
|
27 1.51198431
|
|
28 1.63947813
|
|
29 1.63947831
|
|
30 2.03308373
|
|
31 2.51901636
|
|
32 2.68180034
|
|
33 3.12263839
|
|
34 3.12263867
|
|
35 3.16063946
|
|
36 3.16064071
|
|
37 3.79291380
|
|
38 3.96062457
|
|
39 3.96062678
|
|
40 3.96856843
|
|
41 3.96856865
|
|
42 4.05922146
|
|
43 4.05922165
|
|
44 4.69726122
|
|
45 5.08105402
|
|
46 5.26925325
|
|
47 5.26925369
|
|
48 5.28496818
|
|
49 5.51085883
|
|
50 9.41728291
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -1.0223922515 au
|
|
GIC Ensemble energy: -0.9338230869 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2122499080 au
|
|
Kinetic energy state 2: 0.4331521794 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7390242390 au
|
|
Potential energy state 2: -1.3405510410 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3641809479 au
|
|
Hartree energy state 2: 0.4474886689 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6139534476 au
|
|
Exchange energy state 2: -0.0862956516 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0954741797 au
|
|
Correlation energy state 2: -0.0463168277 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0274127630 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0274127630 au
|
|
|
|
x ensemble derivative state 2: -0.1292315969 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1292315969 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1303225331 au
|
|
Individual energy state 2: -0.0074685545 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1228539786 au
|
|
|
|
x energy contribution : 0.5276577961 au
|
|
c energy contribution : 0.0491573520 au
|
|
xc energy contribution : 0.5768151480 au
|
|
|
|
x ensemble derivative : -0.1566443599 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1566443599 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 30.5544130561 eV
|
|
|
|
x energy contribution : 14.3582999753 eV
|
|
c energy contribution : 1.3376396803 eV
|
|
xc energy contribution : 15.6959396556 eV
|
|
|
|
x ensemble derivative : -4.2625101444 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.2625101444 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 35.329 seconds
|
|
|