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 0.60000000
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2 0.40000000
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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 0.017353 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 0.834086 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.441 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 | 14.2044203285 | -0.6695333073 | -0.1001073468 | 0.141177 | 2.000011 |
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| 2 | -0.7618069595 | -0.3551765298 | -0.0722451148 | 0.055458 | 2.000000 |
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| 3 | -0.7864876303 | -0.4111806638 | -0.0790275990 | 0.011609 | 2.000000 |
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| 4 | -0.7875146676 | -0.4241258687 | -0.0806046019 | 0.000354 | 2.000000 |
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| 5 | -0.7875166066 | -0.4246420126 | -0.0806741836 | 0.000036 | 2.000000 |
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| 6 | -0.7875166203 | -0.4245961234 | -0.0806695624 | 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: -1.9348383273 au
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Kinetic energy: 1.0215623105 au
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Potential energy: -2.9564006378 au
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-------------------------------------------------
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Two-electron energy: 0.4330359927 au
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Coulomb energy: 0.9383016785 au
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Exchange energy: -0.4245961234 au
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Correlation energy: -0.0806695624 au
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-------------------------------------------------
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Electronic energy: -1.5018023346 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.7875166203 au
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-------------------------------------------------
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KS HOMO energy: -15.089592 eV
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KS LUMO energy: -1.772609 eV
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KS HOMO-LUMO gap: 13.316983 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 -0.89942011 0.39195627 0.19371171 0.26644482 0.00000000
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2 -0.29023141 0.18088851 0.05501406 -0.39485560 0.00000000
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3 -0.09046329 -1.16966236 0.24801331 -2.72365418 0.00000000
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4 0.00057332 1.77872421 -0.60043306 -5.42596139 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948919
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110674
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7 -0.01570721 -0.01234084 0.00637796 -0.01051792 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.03940078
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00223746
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10 -0.02343789 -0.07640314 0.02151800 -0.21729588 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.48499792
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02754169
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13 -0.00415400 -0.54347322 0.16391162 -1.16512313 0.00000000
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14 -0.00054810 -0.00000586 -0.00651945 -0.00616891 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 -0.00334156
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17 -0.00054810 -0.00000585 -0.00651946 -0.00616891 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00018976
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19 -0.00316788 -0.00552515 -0.00543694 -0.01799791 0.00000000
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20 -0.00114368 0.00622476 -0.05476932 -0.08141404 0.00000000
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21 -0.00000000 0.00000002 -0.00000001 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00864469
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23 -0.00114362 0.00622449 -0.05476923 -0.08141419 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00049091
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25 -0.00606964 -0.01493098 -0.03046727 -0.18251613 0.00000000
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26 -0.89942011 -0.39195627 0.19371171 -0.26644482 0.00000000
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27 -0.29023141 -0.18088851 0.05501406 0.39485560 0.00000000
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28 -0.09046329 1.16966236 0.24801331 2.72365418 0.00000000
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29 0.00057332 -1.77872421 -0.60043306 5.42596139 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01948919
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110674
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32 0.01570721 -0.01234084 -0.00637796 -0.01051792 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.03940078
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00223746
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35 0.02343789 -0.07640314 -0.02151800 -0.21729588 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.48499792
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02754169
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38 0.00415400 -0.54347322 -0.16391162 -1.16512313 0.00000000
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39 -0.00054810 0.00000586 -0.00651945 0.00616891 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 0.00334156
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42 -0.00054810 0.00000585 -0.00651946 0.00616891 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00018976
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44 -0.00316788 0.00552515 -0.00543694 0.01799791 0.00000000
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45 -0.00114368 -0.00622476 -0.05476932 0.08141404 0.00000000
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46 -0.00000000 -0.00000002 -0.00000001 -0.00000001 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00864469
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48 -0.00114362 -0.00622449 -0.05476923 0.08141419 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00049091
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50 -0.00606964 0.01493098 -0.03046727 0.18251613 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51249528 0.00000000 0.00000000 -0.58012228
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2 0.00000000 0.25179673 0.00000000 0.00000000 -0.95033713
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3 0.00000000 -2.01006356 0.00000000 0.00000000 1.54283691
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4 0.00000000 0.72716417 0.00000000 0.00000000 -0.21033495
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5 0.00110674 0.00000000 -0.01134947 0.00064591 0.00000000
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6 -0.01948921 0.00000000 -0.00064591 -0.01134948 0.00000000
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7 0.00000000 -0.00143220 0.00000000 0.00000000 -0.00644538
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8 0.00223746 0.00000000 0.32199289 -0.01832502 0.00000000
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9 -0.03940076 0.00000000 0.01832501 0.32199307 0.00000000
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10 0.00000000 0.16561484 0.00000000 0.00000000 0.07335494
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11 0.02754169 0.00000000 2.91057393 -0.16564434 0.00000000
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12 -0.48499794 0.00000000 0.16564431 2.91057442 0.00000000
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13 0.00000000 1.30840454 0.00000000 0.00000000 2.01940735
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14 0.00000000 0.03060668 0.00000000 0.00000000 -0.04286340
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15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00018976 0.00000000 -0.00038310 0.00002180 0.00000000
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17 0.00000000 0.03060667 0.00000000 0.00000000 -0.04286337
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18 -0.00334156 0.00000000 -0.00002180 -0.00038310 0.00000000
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19 0.00000000 0.03817791 0.00000000 0.00000000 -0.05782489
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20 0.00000000 0.23289803 0.00000000 0.00000000 -0.50714514
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21 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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22 -0.00049091 0.00000000 0.32407019 -0.01844324 0.00000000
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23 0.00000000 0.23289815 0.00000000 0.00000000 -0.50714542
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24 0.00864474 0.00000000 0.01844323 0.32407044 0.00000000
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25 0.00000000 0.53867981 0.00000000 0.00000000 -0.20211042
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26 0.00000000 0.51249528 0.00000000 0.00000000 -0.58012228
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27 0.00000000 0.25179673 0.00000000 0.00000000 -0.95033713
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28 0.00000000 -2.01006356 0.00000000 0.00000000 1.54283691
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29 0.00000000 0.72716417 0.00000000 0.00000000 -0.21033495
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30 0.00110674 0.00000000 0.01134947 -0.00064591 0.00000000
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31 -0.01948921 0.00000000 0.00064591 0.01134948 0.00000000
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32 0.00000000 0.00143220 0.00000000 0.00000000 0.00644538
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33 0.00223746 0.00000000 -0.32199289 0.01832502 0.00000000
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34 -0.03940076 0.00000000 -0.01832501 -0.32199307 0.00000000
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35 0.00000000 -0.16561484 0.00000000 0.00000000 -0.07335494
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36 0.02754169 0.00000000 -2.91057393 0.16564434 0.00000000
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37 -0.48499794 0.00000000 -0.16564431 -2.91057442 0.00000000
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38 0.00000000 -1.30840454 0.00000000 0.00000000 -2.01940735
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39 0.00000000 0.03060668 0.00000000 0.00000000 -0.04286340
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00018976 0.00000000 -0.00038310 0.00002180 0.00000000
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42 0.00000000 0.03060667 0.00000000 0.00000000 -0.04286337
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43 0.00334156 0.00000000 -0.00002180 -0.00038310 0.00000000
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44 0.00000000 0.03817791 0.00000000 0.00000000 -0.05782489
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45 0.00000000 0.23289803 0.00000000 0.00000000 -0.50714514
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46 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000002
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47 0.00049091 0.00000000 0.32407019 -0.01844324 0.00000000
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48 0.00000000 0.23289815 0.00000000 0.00000000 -0.50714542
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49 -0.00864474 0.00000000 0.01844323 0.32407044 0.00000000
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50 0.00000000 0.53867981 0.00000000 0.00000000 -0.20211042
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11 12 13 14 15
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1 -0.51230054 0.83311867 -0.00000043 0.00000005 0.07142499
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2 -3.16646877 2.43527551 -0.00000050 0.00000006 -0.59896505
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3 -60.34755366 -84.11890803 0.00000338 -0.00000038 -2.18853452
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4 -3.78982267 0.56589440 -0.00000044 0.00000005 0.38809644
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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 -0.00338120 -0.04122144 0.00000003 -0.00000000 -0.06907644
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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 -1.29888785 -0.71909623 -0.00000007 0.00000001 0.33595862
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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 -14.56423087 -17.55361083 0.00000046 -0.00000005 1.74849515
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14 0.00967835 0.08115866 0.02604603 0.00007017 0.06738134
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15 -0.00000000 0.00000000 0.00008101 -0.03007533 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00967835 0.08115864 -0.02604628 -0.00007014 0.06738131
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04821540 0.02480564 -0.00000014 0.00000002 0.08027418
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20 0.42435304 2.00155009 -0.46832026 -0.00126125 0.39018165
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21 -0.00000001 -0.00000002 -0.00145652 0.54076823 -0.00000003
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.42435317 2.00155034 0.46831790 0.00126151 0.39018214
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.35846700 1.52823881 -0.00000121 0.00000013 1.88080623
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26 0.51230054 -0.83311867 -0.00000043 0.00000005 0.07142499
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27 3.16646877 -2.43527551 -0.00000050 0.00000006 -0.59896505
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28 60.34755366 84.11890803 0.00000338 -0.00000038 -2.18853452
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29 3.78982267 -0.56589440 -0.00000044 0.00000005 0.38809644
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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 -0.00338120 -0.04122144 -0.00000003 0.00000000 0.06907644
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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 -1.29888785 -0.71909623 0.00000007 -0.00000001 -0.33595862
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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 -0.74470903 -0.16305578
|
|
5 -0.04055127 0.60412317 0.03534001 0.00000000 0.00000000
|
|
6 0.69205429 0.03534001 -0.60412319 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27295417 -0.09949759
|
|
8 0.02782649 -3.26820732 -0.19118365 0.00000000 0.00000000
|
|
9 -0.47489129 -0.19118364 3.26820740 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98119607 0.67449475
|
|
11 -0.00665451 -0.74923039 -0.04382849 0.00000000 0.00000000
|
|
12 0.11356688 -0.04382849 0.74923041 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.87284494 0.38414220
|
|
14 0.00000000 0.00000000 0.00000000 0.00763329 -1.77356766
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.03589436 -1.00745650 -0.05893420 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00763327 -1.77356767
|
|
18 -0.61257869 -0.05893421 1.00745647 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64133394 -1.25598546
|
|
20 0.00000000 0.00000000 0.00000000 0.26112875 -1.39678993
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
22 -0.02175730 -1.02110823 -0.05973281 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26112876 -1.39678992
|
|
24 0.37131346 -0.05973280 1.02110825 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76772704 -0.89207850
|
|
26 0.00000000 0.00000000 0.00000000 3.97607397 -4.79824850
|
|
27 0.00000000 0.00000000 0.00000000 20.03366227 3.96763496
|
|
28 0.00000000 0.00000000 0.00000000 10.59410042 1.99751501
|
|
29 0.00000000 0.00000000 0.00000000 0.74470903 -0.16305578
|
|
30 -0.04055127 -0.60412317 -0.03534001 0.00000000 0.00000000
|
|
31 0.69205429 -0.03534001 0.60412319 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27295417 0.09949759
|
|
33 0.02782649 3.26820732 0.19118365 0.00000000 0.00000000
|
|
34 -0.47489129 0.19118364 -3.26820740 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98119607 -0.67449475
|
|
36 -0.00665451 0.74923039 0.04382849 0.00000000 0.00000000
|
|
37 0.11356688 0.04382849 -0.74923041 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.87284494 -0.38414220
|
|
39 0.00000000 0.00000000 0.00000000 -0.00763329 -1.77356766
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
41 -0.03589436 -1.00745650 -0.05893420 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00763327 -1.77356767
|
|
43 0.61257869 -0.05893421 1.00745647 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64133394 -1.25598546
|
|
45 0.00000000 0.00000000 0.00000000 -0.26112875 -1.39678993
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
47 0.02175730 -1.02110823 -0.05973281 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26112876 -1.39678992
|
|
49 -0.37131346 -0.05973280 1.02110825 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76772704 -0.89207850
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60172162 -5.91525710 14.49680147
|
|
2 0.00000000 0.00000000 -19.02182846 0.22580751 9.68319815
|
|
3 0.00000000 0.00000000 -31.29445598 0.31620371 -4.37220435
|
|
4 0.00000000 0.00000000 0.35929808 -0.03745277 0.65236380
|
|
5 0.06320892 1.11868285 0.00000000 0.00000000 0.00000000
|
|
6 -1.11868284 0.06320892 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40753286 -0.18995906 3.00557202
|
|
8 -0.00594979 -0.10530043 0.00000000 0.00000000 0.00000000
|
|
9 0.10530041 -0.00594979 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.27527254 1.10975971 6.06794240
|
|
11 -0.02702232 -0.47824586 0.00000000 0.00000000 0.00000000
|
|
12 0.47824586 -0.02702232 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.00501967 0.02541162 -0.25105433
|
|
14 0.00000000 0.00000000 1.77648888 -0.48851557 0.84518287
|
|
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
16 0.07339332 1.29892806 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77648893 -0.48851557 0.84518286
|
|
18 -1.29892808 0.07339332 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61920089 1.22992303 3.61237673
|
|
20 0.00000000 0.00000000 3.27886036 -0.20167833 1.01779834
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01766438 -0.31262742 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27886031 -0.20167833 1.01779834
|
|
24 0.31262742 -0.01766438 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35226119 0.11082677 1.86033018
|
|
26 0.00000000 0.00000000 -2.60172162 -5.91525710 -14.49680147
|
|
27 0.00000000 0.00000000 19.02182846 0.22580751 -9.68319815
|
|
28 0.00000000 0.00000000 31.29445598 0.31620371 4.37220435
|
|
29 0.00000000 0.00000000 -0.35929808 -0.03745277 -0.65236380
|
|
30 -0.06320892 -1.11868285 0.00000000 0.00000000 0.00000000
|
|
31 1.11868284 -0.06320892 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40753286 0.18995906 3.00557202
|
|
33 0.00594979 0.10530043 0.00000000 0.00000000 0.00000000
|
|
34 -0.10530041 0.00594979 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.27527254 -1.10975971 6.06794240
|
|
36 0.02702232 0.47824586 0.00000000 0.00000000 0.00000000
|
|
37 -0.47824586 0.02702232 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.00501967 -0.02541162 -0.25105433
|
|
39 0.00000000 0.00000000 -1.77648888 -0.48851557 -0.84518287
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
41 0.07339332 1.29892806 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77648893 -0.48851557 -0.84518286
|
|
43 -1.29892808 0.07339332 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61920089 1.22992303 -3.61237673
|
|
45 0.00000000 0.00000000 -3.27886036 -0.20167833 -1.01779834
|
|
46 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
47 -0.01766438 -0.31262742 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27886031 -0.20167833 -1.01779834
|
|
49 0.31262742 -0.01766438 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35226119 0.11082677 -1.86033018
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.55453229
|
|
2 -0.06514219
|
|
3 -0.02695692
|
|
4 0.03474033
|
|
5 0.03839804
|
|
6 0.03839824
|
|
7 0.13748271
|
|
8 0.17279927
|
|
9 0.17279936
|
|
10 0.19870322
|
|
11 0.24703768
|
|
12 0.35768396
|
|
13 0.55263105
|
|
14 0.55263235
|
|
15 0.59749347
|
|
16 0.60016501
|
|
17 0.60016514
|
|
18 0.66754284
|
|
19 0.66754299
|
|
20 0.74278064
|
|
21 0.80668325
|
|
22 0.83426465
|
|
23 0.83426588
|
|
24 0.84632256
|
|
25 0.84632275
|
|
26 1.00178472
|
|
27 1.47069898
|
|
28 1.59882770
|
|
29 1.59882782
|
|
30 1.99751814
|
|
31 2.46888819
|
|
32 2.63201950
|
|
33 3.04280908
|
|
34 3.04280909
|
|
35 3.09604598
|
|
36 3.09604750
|
|
37 3.72681361
|
|
38 3.90148897
|
|
39 3.90149099
|
|
40 3.90998935
|
|
41 3.90998943
|
|
42 4.00569485
|
|
43 4.00569493
|
|
44 4.64171626
|
|
45 5.02447673
|
|
46 5.19869780
|
|
47 5.19869792
|
|
48 5.22258789
|
|
49 5.44149548
|
|
50 9.35029888
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.7875166203 au
|
|
GIC Ensemble energy: -0.6594135640 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2917633531 au
|
|
Kinetic energy state 2: 0.6162607467 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8357689929 au
|
|
Potential energy state 2: -1.6373481052 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4122933880 au
|
|
Hartree energy state 2: 0.5475717549 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.5810840176 au
|
|
Exchange energy state 2: -0.1898642822 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0951223583 au
|
|
Correlation energy state 2: -0.0589903685 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: -1.0936329134 au
|
|
Individual energy state 2: -0.0080845399 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0855483735 au
|
|
|
|
x energy contribution : 0.3912197354 au
|
|
c energy contribution : 0.0361319898 au
|
|
xc energy contribution : 0.4273517252 au
|
|
|
|
x ensemble derivative : 0.0000000000 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : 0.0000000000 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 29.5392758350 eV
|
|
|
|
x energy contribution : 10.6456312394 eV
|
|
c energy contribution : 0.9832015212 eV
|
|
xc energy contribution : 11.6288327606 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 = 37.708 seconds
|
|
|