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 0.014443 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 0.946829 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.394 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 14.7039160271 | -0.7576467829 | -0.1007367836 | 0.114478 | 2.000012 |
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| 2 | -0.8924693140 | -0.4453491712 | -0.0774503104 | 0.045131 | 2.000000 |
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| 3 | -0.9049247869 | -0.4879791401 | -0.0819662540 | 0.012226 | 2.000000 |
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| 4 | -0.9058164387 | -0.5002040854 | -0.0833206409 | 0.000583 | 2.000000 |
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| 5 | -0.9058199761 | -0.5009357658 | -0.0834065339 | 0.000017 | 2.000000 |
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| 6 | -0.9058199828 | -0.5009344045 | -0.0834073306 | 0.000002 | 2.000000 |
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------------------------------------------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -2.0479055207 au
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Kinetic energy: 1.0693154621 au
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Potential energy: -3.1172209828 au
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-------------------------------------------------
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Two-electron energy: 0.4277998236 au
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Coulomb energy: 1.0121415587 au
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Exchange energy: -0.5009344045 au
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Correlation energy: -0.0834073306 au
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-------------------------------------------------
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Electronic energy: -1.6201056970 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9058199828 au
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-------------------------------------------------
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KS HOMO energy: -15.007473 eV
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KS LUMO energy: -1.808106 eV
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KS HOMO-LUMO gap: 13.199367 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 0.90013145 0.39159849 -0.19191467 -0.26639033 0.00000000
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2 0.29051954 0.18511102 -0.04803171 0.37805616 0.00000000
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3 0.09082360 -1.61336574 -0.25329452 2.45382550 0.00000000
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4 -0.00054208 1.76916453 0.59918191 5.41676975 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111328
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01941311
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7 0.01515258 -0.01248095 -0.00620389 0.01046049 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227964
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03975200
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10 0.02230305 -0.07930061 -0.02239675 0.20843203 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02781888
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.48510052
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13 0.00316709 -0.64334499 -0.18821188 1.10435438 0.00000000
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14 0.00046415 0.00009041 0.00678759 0.00649634 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 -0.00018793
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17 0.00046417 0.00009042 0.00678758 0.00649633 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00327708
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19 0.00304125 -0.00526832 0.00590301 0.01758057 0.00000000
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20 0.00118032 0.01127820 0.05848597 0.08723266 0.00000000
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21 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00060698
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23 0.00118033 0.01127822 0.05848598 0.08723265 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01058446
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25 0.00643915 -0.00982163 0.02971685 0.18130280 0.00000000
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26 0.90013145 -0.39159849 -0.19191467 0.26639033 0.00000000
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27 0.29051954 -0.18511102 -0.04803171 -0.37805616 0.00000000
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28 0.09082360 1.61336574 -0.25329452 -2.45382550 0.00000000
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29 -0.00054208 -1.76916453 0.59918191 -5.41676975 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111328
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01941311
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32 -0.01515258 -0.01248095 0.00620389 0.01046049 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00227964
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03975200
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35 -0.02230305 -0.07930061 0.02239675 0.20843203 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02781888
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.48510052
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38 -0.00316709 -0.64334499 0.18821188 1.10435438 0.00000000
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39 0.00046415 -0.00009041 0.00678759 -0.00649634 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 0.00018793
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42 0.00046417 -0.00009042 0.00678758 -0.00649633 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00327708
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44 0.00304125 0.00526832 0.00590301 -0.01758057 0.00000000
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45 0.00118032 -0.01127820 0.05848597 -0.08723266 0.00000000
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46 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060698
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48 0.00118033 -0.01127822 0.05848598 -0.08723265 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.01058446
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50 0.00643915 0.00982163 0.02971685 -0.18130280 0.00000000
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6 7 8 9 10
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1 0.00000000 0.50014802 0.00000000 0.00000000 0.59483897
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2 0.00000000 0.23056200 0.00000000 0.00000000 0.95705947
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3 0.00000000 -1.97350497 0.00000000 0.00000000 -1.59098153
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4 0.00000000 0.72424000 0.00000000 0.00000000 0.22343021
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5 0.01941311 0.00000000 0.00065727 -0.01133456 0.00000000
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6 0.00111328 0.00000000 -0.01133456 -0.00065727 0.00000000
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7 0.00000000 -0.00157163 0.00000000 0.00000000 0.00625837
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8 0.03975201 0.00000000 -0.01860168 0.32078602 0.00000000
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9 0.00227964 0.00000000 0.32078603 0.01860167 0.00000000
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10 0.00000000 0.16479542 0.00000000 0.00000000 -0.06889343
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11 0.48510052 0.00000000 -0.16876800 2.91040545 0.00000000
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12 0.02781888 0.00000000 2.91040545 0.16876800 0.00000000
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13 0.00000000 1.35483547 0.00000000 0.00000000 -1.98519446
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14 0.00000000 0.02981847 0.00000000 0.00000000 0.04357357
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15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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16 0.00327708 0.00000000 0.00003511 -0.00060548 0.00000000
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17 0.00000000 0.02981848 0.00000000 0.00000000 0.04357358
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18 0.00018793 0.00000000 -0.00060548 -0.00003511 0.00000000
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19 0.00000000 0.03676402 0.00000000 0.00000000 0.05884761
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20 0.00000000 0.22204678 0.00000000 0.00000000 0.51260015
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.01058450 0.00000000 -0.01877323 0.32374448 0.00000000
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23 0.00000000 0.22204677 0.00000000 0.00000000 0.51260009
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24 -0.00060699 0.00000000 0.32374448 0.01877323 0.00000000
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25 0.00000000 0.53124152 0.00000000 0.00000000 0.21460847
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26 0.00000000 0.50014802 0.00000000 0.00000000 0.59483897
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27 0.00000000 0.23056200 0.00000000 0.00000000 0.95705947
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28 0.00000000 -1.97350497 0.00000000 0.00000000 -1.59098153
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29 0.00000000 0.72424000 0.00000000 0.00000000 0.22343021
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30 0.01941311 0.00000000 -0.00065727 0.01133456 0.00000000
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31 0.00111328 0.00000000 0.01133456 0.00065727 0.00000000
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32 0.00000000 0.00157163 0.00000000 0.00000000 -0.00625837
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33 0.03975201 0.00000000 0.01860168 -0.32078602 0.00000000
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34 0.00227964 0.00000000 -0.32078603 -0.01860167 0.00000000
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35 0.00000000 -0.16479542 0.00000000 0.00000000 0.06889343
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36 0.48510052 0.00000000 0.16876800 -2.91040545 0.00000000
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37 0.02781888 0.00000000 -2.91040545 -0.16876800 0.00000000
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38 0.00000000 -1.35483547 0.00000000 0.00000000 1.98519446
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39 0.00000000 0.02981847 0.00000000 0.00000000 0.04357357
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 -0.00327708 0.00000000 0.00003511 -0.00060548 0.00000000
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42 0.00000000 0.02981848 0.00000000 0.00000000 0.04357358
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43 -0.00018793 0.00000000 -0.00060548 -0.00003511 0.00000000
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44 0.00000000 0.03676402 0.00000000 0.00000000 0.05884761
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45 0.00000000 0.22204678 0.00000000 0.00000000 0.51260015
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.01058450 0.00000000 -0.01877323 0.32374448 0.00000000
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48 0.00000000 0.22204677 0.00000000 0.00000000 0.51260009
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49 0.00060699 0.00000000 0.32374448 0.01877323 0.00000000
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50 0.00000000 0.53124152 0.00000000 0.00000000 0.21460847
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11 12 13 14 15
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1 -0.51038856 -0.83488373 0.00000008 0.00000001 -0.06614169
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2 -3.14452903 -2.42070396 0.00000018 0.00000002 0.61173527
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3 -60.66120885 83.95659691 -0.00000018 -0.00000002 2.16183552
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4 -3.80534664 -0.56859130 -0.00000000 0.00000000 -0.38642539
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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 -0.00322454 0.04146115 0.00000000 0.00000000 0.06900593
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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 -1.29461938 0.72562950 -0.00000004 -0.00000000 -0.34066284
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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 -14.62982593 17.51306056 -0.00000044 -0.00000005 -1.76805794
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14 0.00992415 -0.08126834 0.02611189 -0.00007516 -0.06589709
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15 0.00000000 0.00000000 0.00008678 0.03015132 -0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00992414 -0.08126835 -0.02611187 0.00007516 -0.06589708
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.04805832 -0.02479931 0.00000002 0.00000000 -0.07920473
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20 0.43019751 -2.00276686 -0.46834274 0.00134804 -0.37526986
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21 0.00000000 -0.00000000 -0.00155657 -0.54079575 0.00000001
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.43019749 -2.00276680 0.46834302 -0.00134801 -0.37526996
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.35353438 -1.52752604 -0.00000013 -0.00000001 -1.88231492
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26 0.51038856 0.83488373 0.00000008 0.00000001 -0.06614169
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27 3.14452903 2.42070396 0.00000018 0.00000002 0.61173527
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28 60.66120885 -83.95659691 -0.00000018 -0.00000002 2.16183552
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29 3.80534664 0.56859130 -0.00000000 0.00000000 -0.38642539
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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 -0.00322454 0.04146115 -0.00000000 -0.00000000 -0.06900593
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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 -1.29461938 0.72562950 0.00000004 0.00000000 0.34066284
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
38 -14.62982593 17.51306056 0.00000044 0.00000005 1.76805794
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|
5 -0.69171928 -0.03332055 0.60308938 0.00000000 0.00000000
|
|
6 -0.03753300 0.60308938 0.03332055 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.27190169 -0.09834085
|
|
8 0.47493178 0.18062995 -3.26933369 0.00000000 0.00000000
|
|
9 0.02577001 -3.26933372 -0.18062995 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.98064974 0.67049037
|
|
11 -0.11361524 0.04137920 -0.74894785 0.00000000 0.00000000
|
|
12 -0.00616481 -0.74894785 -0.04137920 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86963633 0.38317321
|
|
14 0.00000000 0.00000000 0.00000000 0.00768434 -1.77278910
|
|
15 0.00000000 0.00000000 0.00000000 0.00000001 -0.00000000
|
|
16 0.61299430 0.05574623 -1.00898562 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00768427 -1.77278909
|
|
18 0.03326135 -1.00898561 -0.05574623 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64229341 -1.25850970
|
|
20 0.00000000 0.00000000 0.00000000 0.26036214 -1.39646280
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.37143444 0.05641397 -1.02107148 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26036219 -1.39646280
|
|
24 -0.02015420 -1.02107149 -0.05641397 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76772186 -0.89389871
|
|
26 0.00000000 0.00000000 0.00000000 3.97698564 -4.78856903
|
|
27 0.00000000 0.00000000 0.00000000 20.03282838 3.96914129
|
|
28 0.00000000 0.00000000 0.00000000 10.57849953 1.99742541
|
|
29 0.00000000 0.00000000 0.00000000 0.74485484 -0.16305234
|
|
30 -0.69171928 0.03332055 -0.60308938 0.00000000 0.00000000
|
|
31 -0.03753300 -0.60308938 -0.03332055 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.27190169 0.09834085
|
|
33 0.47493178 -0.18062995 3.26933369 0.00000000 0.00000000
|
|
34 0.02577001 3.26933372 0.18062995 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.98064974 -0.67049037
|
|
36 -0.11361524 -0.04137920 0.74894785 0.00000000 0.00000000
|
|
37 -0.00616481 0.74894785 0.04137920 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86963633 -0.38317321
|
|
39 0.00000000 0.00000000 0.00000000 -0.00768434 -1.77278910
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000000
|
|
41 -0.61299430 0.05574623 -1.00898562 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00768427 -1.77278909
|
|
43 -0.03326135 -1.00898561 -0.05574623 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64229341 -1.25850970
|
|
45 0.00000000 0.00000000 0.00000000 -0.26036214 -1.39646280
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37143444 0.05641397 -1.02107148 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26036219 -1.39646280
|
|
49 0.02015420 -1.02107149 -0.05641397 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76772186 -0.89389871
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.60550664 -5.92160127 14.49617744
|
|
2 0.00000000 0.00000000 -19.02415885 0.23312900 9.68037517
|
|
3 0.00000000 0.00000000 -31.30260141 0.31942842 -4.37305595
|
|
4 0.00000000 0.00000000 0.35936514 -0.03771948 0.65225001
|
|
5 0.06315400 -1.11928681 0.00000000 0.00000000 0.00000000
|
|
6 -1.11928681 -0.06315400 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40722060 -0.18898744 3.00564560
|
|
8 -0.00604600 0.10715403 0.00000000 0.00000000 0.00000000
|
|
9 0.10715405 0.00604600 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.27587613 1.10968602 6.06628747
|
|
11 -0.02699777 0.47848510 0.00000000 0.00000000 0.00000000
|
|
12 0.47848511 0.02699777 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -6.00653472 0.02576637 -0.25136007
|
|
14 0.00000000 0.00000000 1.77675671 -0.49146412 0.84499423
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07323408 -1.29793737 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77675667 -0.49146411 0.84499423
|
|
18 -1.29793738 -0.07323408 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.61980526 1.22742101 3.61181323
|
|
20 0.00000000 0.00000000 3.27973552 -0.20387954 1.01771487
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01766553 0.31308851 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.27973553 -0.20387954 1.01771487
|
|
24 0.31308852 0.01766553 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35278305 0.10878036 1.85990162
|
|
26 0.00000000 0.00000000 -2.60550664 -5.92160127 -14.49617744
|
|
27 0.00000000 0.00000000 19.02415885 0.23312900 -9.68037517
|
|
28 0.00000000 0.00000000 31.30260141 0.31942842 4.37305595
|
|
29 0.00000000 0.00000000 -0.35936514 -0.03771948 -0.65225001
|
|
30 -0.06315400 1.11928681 0.00000000 0.00000000 0.00000000
|
|
31 1.11928681 0.06315400 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40722060 0.18898744 3.00564560
|
|
33 0.00604600 -0.10715403 0.00000000 0.00000000 0.00000000
|
|
34 -0.10715405 -0.00604600 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.27587613 -1.10968602 6.06628747
|
|
36 0.02699777 -0.47848510 0.00000000 0.00000000 0.00000000
|
|
37 -0.47848511 -0.02699777 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -6.00653472 -0.02576637 -0.25136007
|
|
39 0.00000000 0.00000000 -1.77675671 -0.49146412 -0.84499423
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07323408 -1.29793737 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77675667 -0.49146411 -0.84499423
|
|
43 -1.29793738 -0.07323408 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.61980526 1.22742101 -3.61181323
|
|
45 0.00000000 0.00000000 -3.27973552 -0.20387954 -1.01771487
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01766553 0.31308851 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.27973553 -0.20387954 -1.01771487
|
|
49 0.31308852 0.01766553 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35278305 0.10878036 -1.85990162
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.55151446
|
|
2 -0.06644668
|
|
3 -0.02680412
|
|
4 0.03388784
|
|
5 0.04050796
|
|
6 0.04050800
|
|
7 0.13673149
|
|
8 0.17311363
|
|
9 0.17311365
|
|
10 0.19933457
|
|
11 0.24444795
|
|
12 0.35817965
|
|
13 0.55512266
|
|
14 0.55512319
|
|
15 0.59566766
|
|
16 0.60308051
|
|
17 0.60308057
|
|
18 0.66756528
|
|
19 0.66756529
|
|
20 0.74444659
|
|
21 0.80400546
|
|
22 0.83594169
|
|
23 0.83594236
|
|
24 0.84592729
|
|
25 0.84592730
|
|
26 1.00270515
|
|
27 1.46957054
|
|
28 1.59968843
|
|
29 1.59968849
|
|
30 1.99577778
|
|
31 2.47090641
|
|
32 2.63242898
|
|
33 3.04791885
|
|
34 3.04791894
|
|
35 3.09991180
|
|
36 3.09991323
|
|
37 3.72743625
|
|
38 3.90379453
|
|
39 3.90379676
|
|
40 3.91032357
|
|
41 3.91032362
|
|
42 4.00573157
|
|
43 4.00573164
|
|
44 4.64059326
|
|
45 5.02678424
|
|
46 5.20093036
|
|
47 5.20093053
|
|
48 5.22452707
|
|
49 5.44194579
|
|
50 9.34887806
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9058199828 au
|
|
GIC Ensemble energy: -0.7887051806 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2889046063 au
|
|
Kinetic energy state 2: 0.6132457012 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.8319710726 au
|
|
Potential energy state 2: -1.6327400269 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.4096196690 au
|
|
Hartree energy state 2: 0.5469638018 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6497321155 au
|
|
Exchange energy state 2: -0.1918933322 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0958287843 au
|
|
Correlation energy state 2: -0.0576090649 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0467837300 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0467837300 au
|
|
|
|
x ensemble derivative state 2: -0.0971662085 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.0971662085 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1179382529 au
|
|
Individual energy state 2: -0.1049134152 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0130248376 au
|
|
|
|
x energy contribution : 0.4578387832 au
|
|
c energy contribution : 0.0382197194 au
|
|
xc energy contribution : 0.4960585026 au
|
|
|
|
x ensemble derivative : -0.1439499385 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1439499385 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 27.5658099044 eV
|
|
|
|
x energy contribution : 12.4584278655 eV
|
|
c energy contribution : 1.0400115378 eV
|
|
xc energy contribution : 13.4984394033 eV
|
|
|
|
x ensemble derivative : -3.9170773434 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -3.9170773434 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 39.975 seconds
|
|
|