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 0.70000000
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2 0.30000000
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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 0.014435 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 0.935785 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.418 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 | 14.8985144081 | -0.7595156818 | -0.1009928752 | 0.105823 | 2.000013 |
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| 2 | -0.9149360900 | -0.4533341846 | -0.0784642672 | 0.044170 | 2.000000 |
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| 3 | -0.9253234981 | -0.4903864491 | -0.0823784055 | 0.013108 | 2.000000 |
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| 4 | -0.9262802704 | -0.5031271522 | -0.0837951576 | 0.000551 | 2.000000 |
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| 5 | -0.9262832655 | -0.5037190271 | -0.0838681008 | 0.000012 | 2.000000 |
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| 6 | -0.9262832722 | -0.5037187109 | -0.0838688990 | 0.000001 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.0797462941 au
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Kinetic energy: 1.0691093697 au
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Potential energy: -3.1488556639 au
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-------------------------------------------------
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Two-electron energy: 0.4391773077 au
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Coulomb energy: 1.0267649176 au
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Exchange energy: -0.5037187109 au
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Correlation energy: -0.0838688990 au
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-------------------------------------------------
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Electronic energy: -1.6405689865 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9262832722 au
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-------------------------------------------------
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KS HOMO energy: -14.714546 eV
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KS LUMO energy: -1.699511 eV
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KS HOMO-LUMO gap: 13.015036 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 0.89376339 -0.37816206 -0.18690675 0.26620115 0.00000000
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2 0.29010378 -0.17974120 -0.04466223 -0.40165353 0.00000000
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3 0.09273921 1.67213586 -0.27281233 -2.66289834 0.00000000
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4 -0.00030466 -1.88667660 0.60601263 -5.40274633 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110483
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01937790
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7 0.01476769 0.01205172 -0.00608615 -0.01053777 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210587
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03693527
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10 0.02171570 0.07733562 -0.02113482 -0.21601834 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02775436
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.48678938
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13 0.00287614 0.64881125 -0.18211387 -1.17041254 0.00000000
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14 0.00042625 -0.00013756 0.00709988 -0.00674234 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 -0.00018108
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17 0.00042627 -0.00013757 0.00709986 -0.00674234 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00317608
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19 0.00287439 0.00487053 0.00638357 -0.01796193 0.00000000
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20 0.00158460 -0.01298776 0.06098404 -0.08990819 0.00000000
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21 -0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00056483
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23 0.00158464 -0.01298790 0.06098410 -0.08990811 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990674
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25 0.00645366 0.00809352 0.03342322 -0.18808069 0.00000000
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26 0.89376339 0.37816206 -0.18690675 -0.26620115 0.00000000
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27 0.29010378 0.17974120 -0.04466223 0.40165353 0.00000000
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28 0.09273921 -1.67213586 -0.27281233 2.66289834 0.00000000
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29 -0.00030466 1.88667660 0.60601263 5.40274633 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110483
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01937790
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32 -0.01476769 0.01205172 0.00608615 -0.01053777 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00210587
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03693527
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35 -0.02171570 0.07733562 0.02113482 -0.21601834 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02775436
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.48678938
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38 -0.00287614 0.64881125 0.18211387 -1.17041254 0.00000000
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39 0.00042625 0.00013756 0.00709988 0.00674234 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 0.00018108
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42 0.00042627 0.00013757 0.00709986 0.00674234 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00317608
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44 0.00287439 -0.00487053 0.00638357 0.01796193 0.00000000
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45 0.00158460 0.01298776 0.06098404 0.08990819 0.00000000
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46 -0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00056483
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48 0.00158464 0.01298790 0.06098410 0.08990811 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00990674
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50 0.00645366 -0.00809352 0.03342322 0.18808069 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50088555 0.00000000 0.00000000 -0.59775421
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2 0.00000000 -0.22763756 0.00000000 0.00000000 -0.96179177
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3 0.00000000 1.97532959 0.00000000 0.00000000 1.60497446
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4 0.00000000 -0.71941661 0.00000000 0.00000000 -0.22526890
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5 0.01937790 0.00000000 -0.00066210 -0.01155521 0.00000000
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6 0.00110483 0.00000000 0.01155521 -0.00066210 0.00000000
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7 0.00000000 0.00189008 0.00000000 0.00000000 -0.00623334
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8 0.03693528 0.00000000 0.01850525 0.32296052 0.00000000
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9 0.00210587 0.00000000 -0.32296044 0.01850525 0.00000000
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10 0.00000000 -0.16581967 0.00000000 0.00000000 0.06876529
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11 0.48678938 0.00000000 0.16716957 2.91750568 0.00000000
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12 0.02775436 0.00000000 -2.91750546 0.16716958 0.00000000
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13 0.00000000 -1.36926327 0.00000000 0.00000000 1.98300448
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14 0.00000000 -0.02995750 0.00000000 0.00000000 -0.04396716
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00317608 0.00000000 -0.00003262 -0.00056938 0.00000000
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17 0.00000000 -0.02995751 0.00000000 0.00000000 -0.04396718
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18 0.00018108 0.00000000 0.00056938 -0.00003262 0.00000000
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19 0.00000000 -0.03677931 0.00000000 0.00000000 -0.05915786
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20 0.00000000 -0.22219904 0.00000000 0.00000000 -0.51668095
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21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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22 -0.00990680 0.00000000 0.01874365 0.32712128 0.00000000
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23 0.00000000 -0.22219897 0.00000000 0.00000000 -0.51668075
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24 -0.00056484 0.00000000 -0.32712117 0.01874366 0.00000000
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25 0.00000000 -0.53684469 0.00000000 0.00000000 -0.21719903
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26 0.00000000 -0.50088555 0.00000000 0.00000000 -0.59775421
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27 0.00000000 -0.22763756 0.00000000 0.00000000 -0.96179177
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28 0.00000000 1.97532959 0.00000000 0.00000000 1.60497446
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29 0.00000000 -0.71941661 0.00000000 0.00000000 -0.22526890
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30 0.01937790 0.00000000 0.00066210 0.01155521 0.00000000
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31 0.00110483 0.00000000 -0.01155521 0.00066210 0.00000000
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32 0.00000000 -0.00189008 0.00000000 0.00000000 0.00623334
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33 0.03693528 0.00000000 -0.01850525 -0.32296052 0.00000000
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34 0.00210587 0.00000000 0.32296044 -0.01850525 0.00000000
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35 0.00000000 0.16581967 0.00000000 0.00000000 -0.06876529
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36 0.48678938 0.00000000 -0.16716957 -2.91750568 0.00000000
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37 0.02775436 0.00000000 2.91750546 -0.16716958 0.00000000
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38 0.00000000 1.36926327 0.00000000 0.00000000 -1.98300448
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39 0.00000000 -0.02995750 0.00000000 0.00000000 -0.04396716
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00317608 0.00000000 -0.00003262 -0.00056938 0.00000000
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42 0.00000000 -0.02995751 0.00000000 0.00000000 -0.04396718
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43 -0.00018108 0.00000000 0.00056938 -0.00003262 0.00000000
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44 0.00000000 -0.03677931 0.00000000 0.00000000 -0.05915786
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45 0.00000000 -0.22219904 0.00000000 0.00000000 -0.51668095
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46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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47 0.00990680 0.00000000 0.01874365 0.32712128 0.00000000
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48 0.00000000 -0.22219897 0.00000000 0.00000000 -0.51668075
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49 0.00056484 0.00000000 -0.32712117 0.01874366 0.00000000
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50 0.00000000 -0.53684469 0.00000000 0.00000000 -0.21719903
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11 12 13 14 15
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1 -0.50196060 -0.84092140 -0.00000031 -0.00000003 -0.06604760
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2 -3.14524188 -2.46020546 -0.00000042 -0.00000005 0.62191053
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3 -61.64895151 83.37504966 0.00000183 0.00000020 2.15082232
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4 -3.77017718 -0.59912962 -0.00000021 -0.00000002 -0.38413009
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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 -0.00375723 0.04150839 0.00000001 0.00000000 0.06888924
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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 -1.31141086 0.71358955 0.00000000 0.00000000 -0.34496226
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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 -14.83533998 17.36802637 0.00000070 0.00000008 -1.77058637
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14 0.01079713 -0.08159042 -0.02647523 0.00009983 -0.06577456
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15 0.00000000 0.00000000 -0.00011528 -0.03057081 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01079712 -0.08159044 0.02647507 -0.00009984 -0.06577456
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04844334 -0.02571073 -0.00000009 -0.00000001 -0.07928376
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20 0.45083787 -2.00661308 0.46847357 -0.00176663 -0.37184581
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21 0.00000000 -0.00000001 0.00203983 0.54094750 -0.00000001
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.45083780 -2.00661289 -0.46847503 0.00176647 -0.37184568
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.34374167 -1.53790750 -0.00000044 -0.00000005 -1.88566990
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26 0.50196060 0.84092140 -0.00000031 -0.00000003 -0.06604760
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27 3.14524188 2.46020546 -0.00000042 -0.00000005 0.62191053
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28 61.64895151 -83.37504966 0.00000183 0.00000020 2.15082232
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29 3.77017718 0.59912962 -0.00000021 -0.00000002 -0.38413009
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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 -0.00375723 0.04150839 -0.00000001 -0.00000000 -0.06888924
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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 -1.31141086 0.71358955 -0.00000000 0.00000000 0.34496226
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
5 0.69159855 0.03361885 0.60150420 0.00000000 0.00000000
|
|
6 0.03820399 -0.60150420 0.03361885 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27013621 -0.09875363
|
|
8 -0.47458923 -0.18257086 -3.26653509 0.00000000 0.00000000
|
|
9 -0.02621637 3.26653509 -0.18257086 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98024174 0.67285349
|
|
11 0.11347702 -0.04176330 -0.74722370 0.00000000 0.00000000
|
|
12 0.00626849 0.74722370 -0.04176330 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86877403 0.38231656
|
|
14 0.00000000 0.00000000 0.00000000 0.00836075 -1.77355068
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 -0.61298895 -0.05648705 -1.01065920 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00836067 -1.77355066
|
|
18 -0.03386159 1.01065921 -0.05648705 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64351784 -1.25381655
|
|
20 0.00000000 0.00000000 0.00000000 0.26135544 -1.39523358
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 0.37111191 -0.05698169 -1.01950937 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26135549 -1.39523359
|
|
24 0.02050027 1.01950937 -0.05698169 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76617350 -0.89287147
|
|
26 0.00000000 0.00000000 0.00000000 3.98001093 -4.79726183
|
|
27 0.00000000 0.00000000 0.00000000 20.03234522 3.96726026
|
|
28 0.00000000 0.00000000 0.00000000 10.57796487 1.99554951
|
|
29 0.00000000 0.00000000 0.00000000 0.74402668 -0.16292611
|
|
30 0.69159855 -0.03361885 -0.60150420 0.00000000 0.00000000
|
|
31 0.03820399 0.60150420 -0.03361885 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27013621 0.09875363
|
|
33 -0.47458923 0.18257086 3.26653509 0.00000000 0.00000000
|
|
34 -0.02621637 -3.26653509 0.18257086 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98024174 -0.67285349
|
|
36 0.11347702 0.04176330 0.74722370 0.00000000 0.00000000
|
|
37 0.00626849 -0.74722370 0.04176330 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86877403 -0.38231656
|
|
39 0.00000000 0.00000000 0.00000000 -0.00836075 -1.77355068
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 0.61298895 -0.05648705 -1.01065920 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00836067 -1.77355066
|
|
43 0.03386159 1.01065921 -0.05648705 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64351784 -1.25381655
|
|
45 0.00000000 0.00000000 0.00000000 -0.26135544 -1.39523358
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37111191 -0.05698169 -1.01950937 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26135549 -1.39523359
|
|
49 -0.02050027 1.01950937 -0.05698169 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76617350 -0.89287147
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60906358 -5.90813906 14.49348331
|
|
2 0.00000000 0.00000000 -18.98581507 0.22336117 9.68140440
|
|
3 0.00000000 0.00000000 -31.25078226 0.31418828 -4.35995942
|
|
4 0.00000000 0.00000000 0.35955711 -0.03729787 0.65166163
|
|
5 0.06315818 -1.12008017 0.00000000 0.00000000 0.00000000
|
|
6 -1.12008017 -0.06315818 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40489660 -0.18744488 3.00595886
|
|
8 -0.00619794 0.10991751 0.00000000 0.00000000 0.00000000
|
|
9 0.10991754 0.00619794 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.25757549 1.10569706 6.06565668
|
|
11 -0.02698485 0.47856341 0.00000000 0.00000000 0.00000000
|
|
12 0.47856342 0.02698485 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.99569740 0.02428143 -0.24923507
|
|
14 0.00000000 0.00000000 1.77645855 -0.48635001 0.84400658
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07311177 -1.29660230 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77645850 -0.48635001 0.84400657
|
|
18 -1.29660230 -0.07311177 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62310342 1.23040063 3.61063406
|
|
20 0.00000000 0.00000000 3.27579724 -0.20004467 1.01601736
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01768597 0.31365217 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27579727 -0.20004468 1.01601736
|
|
24 0.31365218 0.01768597 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35319120 0.11009754 1.85834945
|
|
26 0.00000000 0.00000000 -2.60906358 -5.90813906 -14.49348331
|
|
27 0.00000000 0.00000000 18.98581507 0.22336117 -9.68140440
|
|
28 0.00000000 0.00000000 31.25078226 0.31418828 4.35995942
|
|
29 0.00000000 0.00000000 -0.35955711 -0.03729787 -0.65166163
|
|
30 -0.06315818 1.12008017 0.00000000 0.00000000 0.00000000
|
|
31 1.12008017 0.06315818 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40489660 0.18744488 3.00595886
|
|
33 0.00619794 -0.10991751 0.00000000 0.00000000 0.00000000
|
|
34 -0.10991754 -0.00619794 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.25757549 -1.10569706 6.06565668
|
|
36 0.02698485 -0.47856341 0.00000000 0.00000000 0.00000000
|
|
37 -0.47856342 -0.02698485 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.99569740 -0.02428143 -0.24923507
|
|
39 0.00000000 0.00000000 -1.77645855 -0.48635001 -0.84400658
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07311177 -1.29660230 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77645850 -0.48635001 -0.84400657
|
|
43 -1.29660230 -0.07311177 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62310342 1.23040063 -3.61063406
|
|
45 0.00000000 0.00000000 -3.27579724 -0.20004467 -1.01601736
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01768597 0.31365217 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27579727 -0.20004468 -1.01601736
|
|
49 0.31365218 0.01768597 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35319120 0.11009754 -1.85834945
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.54074960
|
|
2 -0.06245586
|
|
3 -0.02550737
|
|
4 0.03552549
|
|
5 0.04368325
|
|
6 0.04368339
|
|
7 0.13897445
|
|
8 0.17531051
|
|
9 0.17531056
|
|
10 0.20116359
|
|
11 0.24707909
|
|
12 0.36082081
|
|
13 0.55867422
|
|
14 0.55867454
|
|
15 0.59980910
|
|
16 0.60918721
|
|
17 0.60918732
|
|
18 0.67139232
|
|
19 0.67139239
|
|
20 0.74829910
|
|
21 0.80848755
|
|
22 0.83970312
|
|
23 0.83970359
|
|
24 0.84950924
|
|
25 0.84950934
|
|
26 1.00686762
|
|
27 1.47575747
|
|
28 1.60551481
|
|
29 1.60551492
|
|
30 2.00120360
|
|
31 2.47808232
|
|
32 2.63983528
|
|
33 3.05925136
|
|
34 3.05925148
|
|
35 3.10899322
|
|
36 3.10899458
|
|
37 3.73736689
|
|
38 3.91232119
|
|
39 3.91232341
|
|
40 3.91907171
|
|
41 3.91907178
|
|
42 4.01378743
|
|
43 4.01378754
|
|
44 4.64910211
|
|
45 5.03488042
|
|
46 5.21129140
|
|
47 5.21129158
|
|
48 5.23367216
|
|
49 5.45239253
|
|
50 9.35928840
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9262832722 au
|
|
GIC Ensemble energy: -0.8117995246 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2769856745 au
|
|
Kinetic energy state 2: 0.5840646584 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8178426932 au
|
|
Potential energy state 2: -1.5878859288 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4026970707 au
|
|
Hartree energy state 2: 0.5312023934 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6445067630 au
|
|
Exchange energy state 2: -0.1752132606 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0958128097 au
|
|
Correlation energy state 2: -0.0559997773 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0437392392 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0437392392 au
|
|
|
|
x ensemble derivative state 2: -0.1020582249 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1020582249 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1204545671 au
|
|
Individual energy state 2: -0.0916044254 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0288501417 au
|
|
|
|
x energy contribution : 0.4692935025 au
|
|
c energy contribution : 0.0398130324 au
|
|
xc energy contribution : 0.5091065349 au
|
|
|
|
x ensemble derivative : -0.1457974641 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1457974641 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 27.9964383630 eV
|
|
|
|
x energy contribution : 12.7701266521 eV
|
|
c energy contribution : 1.0833677931 eV
|
|
xc energy contribution : 13.8534944452 eV
|
|
|
|
x ensemble derivative : -3.9673510759 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.9673510759 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 37.773 seconds
|
|
|