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 0.014375 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 0.795290 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.435 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: RS51 *
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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 | 14.7746748774 | -0.6868879326 | -0.1007367836 | 0.115059 | 2.000012 |
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| 2 | -0.8436158187 | -0.3891530610 | -0.0757659702 | 0.051419 | 2.000000 |
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| 3 | -0.8581015590 | -0.4270755206 | -0.0802178777 | 0.015201 | 2.000000 |
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| 4 | -0.8596019373 | -0.4433534547 | -0.0821929098 | 0.000344 | 2.000000 |
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| 5 | -0.8596034072 | -0.4431734667 | -0.0821856285 | 0.000045 | 2.000000 |
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| 6 | -0.8596034144 | -0.4431836216 | -0.0821866595 | 0.000005 | 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: -2.0326492449 au
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Kinetic energy: 1.0292897497 au
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Potential energy: -3.0619389946 au
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-------------------------------------------------
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Two-electron energy: 0.4587601161 au
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Coulomb energy: 0.9841303973 au
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Exchange energy: -0.4431836216 au
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Correlation energy: -0.0821866595 au
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-------------------------------------------------
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Electronic energy: -1.5738891287 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.8596034144 au
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-------------------------------------------------
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KS HOMO energy: -14.375355 eV
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KS LUMO energy: -1.545034 eV
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KS HOMO-LUMO gap: 12.830322 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 0.88398986 -0.35940146 -0.18230633 0.26536761 0.00000000
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2 0.28912619 -0.17020158 -0.04576473 -0.44618074 0.00000000
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3 0.09536187 1.39983698 -0.29246215 -3.12560531 0.00000000
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4 0.00002593 -2.05390905 0.61506144 -5.38332606 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01937648
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00110651
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7 0.01465447 0.01133355 -0.00606686 -0.01065940 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.03281844
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00187412
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10 0.02173055 0.07169045 -0.01887064 -0.23274335 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.48905207
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.02792763
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13 0.00321295 0.57661832 -0.15785973 -1.29971124 0.00000000
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14 0.00044065 -0.00012008 0.00726646 -0.00680983 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 0.00310647
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17 0.00044066 -0.00012010 0.00726648 -0.00680982 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017740
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19 0.00274560 0.00448812 0.00662252 -0.01875893 0.00000000
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20 0.00209772 -0.01111146 0.06118038 -0.08899982 0.00000000
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21 0.00000001 -0.00000003 0.00000001 0.00000002 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00792955
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23 0.00209763 -0.01111099 0.06118023 -0.08900010 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045282
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25 0.00627188 0.00915742 0.03845638 -0.19775008 0.00000000
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26 0.88398986 0.35940146 -0.18230633 -0.26536761 0.00000000
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27 0.28912619 0.17020158 -0.04576473 0.44618074 0.00000000
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28 0.09536187 -1.39983698 -0.29246215 3.12560531 0.00000000
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29 0.00002593 2.05390905 0.61506144 5.38332606 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.01937648
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00110651
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32 -0.01465447 0.01133355 0.00606686 -0.01065940 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.03281844
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00187412
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35 -0.02173055 0.07169045 0.01887064 -0.23274335 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.48905207
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02792763
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38 -0.00321295 0.57661832 0.15785973 -1.29971124 0.00000000
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39 0.00044065 0.00012008 0.00726646 0.00680983 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 -0.00310647
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42 0.00044066 0.00012010 0.00726648 0.00680982 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017740
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44 0.00274560 -0.00448812 0.00662252 0.01875893 0.00000000
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45 0.00209772 0.01111146 0.06118038 0.08899982 0.00000000
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46 0.00000001 0.00000003 0.00000001 -0.00000002 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00792955
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48 0.00209763 0.01111099 0.06118023 0.08900010 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00045282
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50 0.00627188 -0.00915742 0.03845638 0.19775008 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50933232 0.00000000 0.00000000 0.59200311
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2 0.00000000 -0.23795860 0.00000000 0.00000000 0.96385574
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3 0.00000000 2.00123278 0.00000000 0.00000000 -1.59381071
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4 0.00000000 -0.71525184 0.00000000 0.00000000 0.21993413
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5 0.00110651 0.00000000 -0.01183345 -0.00067679 0.00000000
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6 -0.01937649 0.00000000 -0.00067679 0.01183347 0.00000000
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7 0.00000000 0.00220793 0.00000000 0.00000000 0.00631613
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8 0.00187412 0.00000000 0.32608537 0.01864983 0.00000000
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9 -0.03281849 0.00000000 0.01864981 -0.32608578 0.00000000
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10 0.00000000 -0.16751936 0.00000000 0.00000000 -0.07120897
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11 0.02792763 0.00000000 2.92624554 0.16736087 0.00000000
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12 -0.48905204 0.00000000 0.16736082 -2.92624635 0.00000000
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13 0.00000000 -1.35799435 0.00000000 0.00000000 -2.00226870
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14 0.00000000 -0.03062162 0.00000000 0.00000000 0.04404557
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15 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00017740 0.00000000 -0.00038355 -0.00002194 0.00000000
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17 0.00000000 -0.03062160 0.00000000 0.00000000 0.04404552
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18 -0.00310647 0.00000000 -0.00002194 0.00038356 0.00000000
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19 0.00000000 -0.03768737 0.00000000 0.00000000 0.05894043
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20 0.00000000 -0.22946693 0.00000000 0.00000000 0.51887694
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21 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
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22 -0.00045282 0.00000000 0.33143234 0.01895564 0.00000000
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23 0.00000000 -0.22946715 0.00000000 0.00000000 0.51887738
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24 0.00792957 0.00000000 0.01895562 -0.33143278 0.00000000
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25 0.00000000 -0.54863158 0.00000000 0.00000000 0.21319971
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26 0.00000000 -0.50933232 0.00000000 0.00000000 0.59200311
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27 0.00000000 -0.23795860 0.00000000 0.00000000 0.96385574
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28 0.00000000 2.00123278 0.00000000 0.00000000 -1.59381071
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29 0.00000000 -0.71525184 0.00000000 0.00000000 0.21993413
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30 0.00110651 0.00000000 0.01183345 0.00067679 0.00000000
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31 -0.01937649 0.00000000 0.00067679 -0.01183347 0.00000000
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32 0.00000000 -0.00220793 0.00000000 0.00000000 -0.00631613
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33 0.00187412 0.00000000 -0.32608537 -0.01864983 0.00000000
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34 -0.03281849 0.00000000 -0.01864981 0.32608578 0.00000000
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35 0.00000000 0.16751936 0.00000000 0.00000000 0.07120897
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36 0.02792763 0.00000000 -2.92624554 -0.16736087 0.00000000
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37 -0.48905204 0.00000000 -0.16736082 2.92624635 0.00000000
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38 0.00000000 1.35799435 0.00000000 0.00000000 2.00226870
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39 0.00000000 -0.03062162 0.00000000 0.00000000 0.04404557
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40 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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41 -0.00017740 0.00000000 -0.00038355 -0.00002194 0.00000000
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42 0.00000000 -0.03062160 0.00000000 0.00000000 0.04404552
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43 0.00310647 0.00000000 -0.00002194 0.00038356 0.00000000
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44 0.00000000 -0.03768737 0.00000000 0.00000000 0.05894043
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45 0.00000000 -0.22946693 0.00000000 0.00000000 0.51887694
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46 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000003
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47 0.00045282 0.00000000 0.33143234 0.01895564 0.00000000
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48 0.00000000 -0.22946715 0.00000000 0.00000000 0.51887738
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49 -0.00792957 0.00000000 0.01895562 -0.33143278 0.00000000
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50 0.00000000 -0.54863158 0.00000000 0.00000000 0.21319971
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11 12 13 14 15
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1 -0.49024501 -0.84788042 0.00000090 0.00000010 0.06962158
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2 -3.15260290 -2.53372035 0.00000064 0.00000007 -0.62782434
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3 -62.84669827 82.59461371 -0.00000480 -0.00000054 -2.15329394
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4 -3.71168986 -0.64419901 0.00000062 0.00000007 0.38225161
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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 -0.00463716 0.04132396 -0.00000004 -0.00000000 -0.06875658
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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 -1.33547942 0.68858170 0.00000010 0.00000001 0.34789398
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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 -15.08341596 17.17493595 -0.00000069 -0.00000008 1.76243491
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14 0.01190894 -0.08186492 -0.02694081 0.00004740 0.06655661
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15 0.00000000 -0.00000000 -0.00005470 -0.03110873 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.01190894 -0.08186487 0.02694120 -0.00004735 0.06655657
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04892121 -0.02708845 0.00000023 0.00000003 0.08002283
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20 0.47666150 -2.00985840 0.46864855 -0.00082392 0.37673979
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21 -0.00000001 0.00000004 0.00095159 0.54114677 -0.00000004
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.47666169 -2.00985905 -0.46864520 0.00082429 0.37674044
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.33124322 -1.55367432 0.00000170 0.00000019 1.88950024
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26 0.49024501 0.84788042 0.00000090 0.00000010 0.06962158
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27 3.15260290 2.53372035 0.00000064 0.00000007 -0.62782434
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28 62.84669827 -82.59461371 -0.00000480 -0.00000054 -2.15329394
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29 3.71168986 0.64419901 0.00000062 0.00000007 0.38225161
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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 -0.00463716 0.04132396 0.00000004 0.00000000 0.06875658
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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 -1.33547942 0.68858170 -0.00000010 -0.00000001 -0.34789398
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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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4 0.00000000 0.00000000 0.00000000 -0.74288857 -0.16274642
|
|
5 0.03949505 -0.60005935 0.03435261 0.00000000 0.00000000
|
|
6 -0.69185168 -0.03435261 -0.60005938 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26839808 -0.10024585
|
|
8 -0.02706915 3.26201731 -0.18674623 0.00000000 0.00000000
|
|
9 0.47418191 0.18674622 3.26201742 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97843147 0.67922583
|
|
11 0.00646709 0.74506693 -0.04265411 0.00000000 0.00000000
|
|
12 -0.11328671 0.04265411 0.74506695 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86883101 0.38181319
|
|
14 0.00000000 0.00000000 0.00000000 0.00896065 -1.77512798
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
16 -0.03497824 1.01203849 -0.05793788 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00896067 -1.77512797
|
|
18 0.61272881 0.05793788 1.01203846 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64473417 -1.24526768
|
|
20 0.00000000 0.00000000 0.00000000 0.26264519 -1.39366091
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.02115409 1.01739363 -0.05824446 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26264516 -1.39366092
|
|
24 -0.37056534 0.05824445 1.01739367 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76424136 -0.88997311
|
|
26 0.00000000 0.00000000 0.00000000 3.98449789 -4.81625070
|
|
27 0.00000000 0.00000000 0.00000000 20.02818015 3.96322553
|
|
28 0.00000000 0.00000000 0.00000000 10.58282909 1.99285639
|
|
29 0.00000000 0.00000000 0.00000000 0.74288857 -0.16274642
|
|
30 0.03949505 0.60005935 -0.03435261 0.00000000 0.00000000
|
|
31 -0.69185168 0.03435261 0.60005938 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26839808 0.10024585
|
|
33 -0.02706915 -3.26201731 0.18674623 0.00000000 0.00000000
|
|
34 0.47418191 -0.18674622 -3.26201742 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97843147 -0.67922583
|
|
36 0.00646709 -0.74506693 0.04265411 0.00000000 0.00000000
|
|
37 -0.11328671 -0.04265411 -0.74506695 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86883101 -0.38181319
|
|
39 0.00000000 0.00000000 0.00000000 -0.00896065 -1.77512798
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
41 0.03497824 1.01203849 -0.05793788 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00896067 -1.77512797
|
|
43 -0.61272881 0.05793788 1.01203846 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64473417 -1.24526768
|
|
45 0.00000000 0.00000000 0.00000000 -0.26264519 -1.39366091
|
|
46 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
47 -0.02115409 1.01739363 -0.05824446 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26264516 -1.39366092
|
|
49 0.37056534 0.05824445 1.01739367 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76424136 -0.88997311
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61061963 -5.88479139 14.48999707
|
|
2 0.00000000 0.00000000 -18.93232005 0.20431555 9.68473825
|
|
3 0.00000000 0.00000000 -31.17258710 0.30451536 -4.34066081
|
|
4 0.00000000 0.00000000 0.35967871 -0.03651448 0.65093786
|
|
5 0.04681862 1.12157423 0.00000000 0.00000000 0.00000000
|
|
6 -1.12157421 0.04681862 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40170496 -0.18599392 3.00635849
|
|
8 -0.00469789 -0.11254135 0.00000000 0.00000000 0.00000000
|
|
9 0.11254131 -0.00469789 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.23253880 1.10017812 6.06582481
|
|
11 -0.01998862 -0.47884202 0.00000000 0.00000000 0.00000000
|
|
12 0.47884201 -0.01998862 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.97960200 0.02197863 -0.24596781
|
|
14 0.00000000 0.00000000 1.77581814 -0.47700896 0.84271964
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 0.05411439 1.29634965 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77581817 -0.47700897 0.84271963
|
|
18 -1.29634967 0.05411439 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62713696 1.23635945 3.60931762
|
|
20 0.00000000 0.00000000 3.26950904 -0.19308492 1.01366727
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01312112 -0.31432610 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26950900 -0.19308492 1.01366727
|
|
24 0.31432610 -0.01312112 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35306496 0.11346238 1.85644360
|
|
26 0.00000000 0.00000000 -2.61061963 -5.88479139 -14.48999707
|
|
27 0.00000000 0.00000000 18.93232005 0.20431555 -9.68473825
|
|
28 0.00000000 0.00000000 31.17258710 0.30451536 4.34066081
|
|
29 0.00000000 0.00000000 -0.35967871 -0.03651448 -0.65093786
|
|
30 -0.04681862 -1.12157423 0.00000000 0.00000000 0.00000000
|
|
31 1.12157421 -0.04681862 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40170496 0.18599392 3.00635849
|
|
33 0.00469789 0.11254135 0.00000000 0.00000000 0.00000000
|
|
34 -0.11254131 0.00469789 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.23253880 -1.10017812 6.06582481
|
|
36 0.01998862 0.47884202 0.00000000 0.00000000 0.00000000
|
|
37 -0.47884201 0.01998862 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.97960200 -0.02197863 -0.24596781
|
|
39 0.00000000 0.00000000 -1.77581814 -0.47700896 -0.84271964
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.05411439 1.29634965 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77581817 -0.47700897 -0.84271963
|
|
43 -1.29634967 0.05411439 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62713696 1.23635945 -3.60931762
|
|
45 0.00000000 0.00000000 -3.26950904 -0.19308492 -1.01366727
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.01312112 -0.31432610 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26950900 -0.19308492 -1.01366727
|
|
49 0.31432610 -0.01312112 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35306496 0.11346238 -1.85644360
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.52828457
|
|
2 -0.05677894
|
|
3 -0.02425988
|
|
4 0.03835937
|
|
5 0.04600004
|
|
6 0.04600036
|
|
7 0.14214114
|
|
8 0.17740398
|
|
9 0.17740419
|
|
10 0.20276555
|
|
11 0.25220065
|
|
12 0.36359942
|
|
13 0.56135243
|
|
14 0.56135279
|
|
15 0.60617409
|
|
16 0.61514584
|
|
17 0.61514599
|
|
18 0.67599091
|
|
19 0.67599114
|
|
20 0.75206295
|
|
21 0.81592145
|
|
22 0.84296820
|
|
23 0.84296872
|
|
24 0.85400598
|
|
25 0.85400627
|
|
26 1.01145816
|
|
27 1.48455207
|
|
28 1.61244904
|
|
29 1.61244923
|
|
30 2.00935568
|
|
31 2.48634592
|
|
32 2.64956950
|
|
33 3.07093842
|
|
34 3.07093843
|
|
35 3.11847627
|
|
36 3.11847751
|
|
37 3.75036677
|
|
38 3.92219304
|
|
39 3.92219504
|
|
40 3.93072503
|
|
41 3.93072508
|
|
42 4.02471552
|
|
43 4.02471563
|
|
44 4.66134649
|
|
45 5.04418606
|
|
46 5.22373202
|
|
47 5.22373202
|
|
48 5.24473405
|
|
49 5.46634747
|
|
50 9.37458316
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.8596034144 au
|
|
GIC Ensemble energy: -0.7365043512 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2618617990 au
|
|
Kinetic energy state 2: 0.5462554935 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8000988044 au
|
|
Potential energy state 2: -1.5288378511 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3946185261 au
|
|
Hartree energy state 2: 0.5103462331 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5822253784 au
|
|
Exchange energy state 2: -0.1544056604 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0952654276 au
|
|
Correlation energy state 2: -0.0550237470 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0000000000 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0000000000 au
|
|
|
|
x ensemble derivative state 2: 0.0000000000 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: 0.0000000000 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1068235711 au
|
|
Individual energy state 2: 0.0326201824 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1394437534 au
|
|
|
|
x energy contribution : 0.4278197180 au
|
|
c energy contribution : 0.0402416806 au
|
|
xc energy contribution : 0.4680613986 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 31.0058438228 eV
|
|
|
|
x energy contribution : 11.6415674930 eV
|
|
c energy contribution : 1.0950319055 eV
|
|
xc energy contribution : 12.7365993986 eV
|
|
|
|
x ensemble derivative : 0.0000000000 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : 0.0000000000 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 37.336 seconds
|
|
|