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 0.75000000
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2 0.25000000
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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 0.015320 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 0.912577 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.398 seconds
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Lowdin orthogonalization
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----------------------------------------------------------
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Quadrature grid: SG-1
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----------------------------------------------------------
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Radial precision = 0.1E-06
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Number of radial points = 86
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Number of angular points = 194
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Total number of points = 16684
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************************************************
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* Restricted Kohn-Sham calculation *
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* *** for ensembles *** *
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************************************************
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*******************************************************************
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* EXCHANGE RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RMFL20 *
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*******************************************************************
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*******************************************************************
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* CORRELATION RUNG *
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*******************************************************************
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* 1st rung of Jacob's ladder: local-density approximation (LDA) *
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* You have selected the following functional: RVWN5 *
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*******************************************************************
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------------------------------------------------------------------------------------------
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| # | E(KS) | Ex(KS) | Ec(KS) | Conv | nEl |
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------------------------------------------------------------------------------------------
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| 1 | 15.2874427894 | -0.7644145396 | -0.1015781309 | 0.088436 | 2.000014 |
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| 2 | -0.9581110064 | -0.4696662991 | -0.0805941065 | 0.041634 | 2.000000 |
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| 3 | -0.9650709802 | -0.4973265652 | -0.0834813357 | 0.014168 | 2.000000 |
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| 4 | -0.9660143245 | -0.5095060780 | -0.0848466153 | 0.000618 | 2.000000 |
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| 5 | -0.9660174001 | -0.5100359133 | -0.0849144189 | 0.000023 | 2.000000 |
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| 6 | -0.9660174074 | -0.5100484608 | -0.0849164869 | 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: -2.1441405719 au
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Kinetic energy: 1.0702146487 au
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Potential energy: -3.2143552207 au
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-------------------------------------------------
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Two-electron energy: 0.4638374503 au
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Coulomb energy: 1.0588023980 au
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Exchange energy: -0.5100484608 au
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Correlation energy: -0.0849164869 au
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-------------------------------------------------
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Electronic energy: -1.6803031216 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9660174074 au
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-------------------------------------------------
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KS HOMO energy: -14.101097 eV
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KS LUMO energy: -1.475551 eV
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KS HOMO-LUMO gap: 12.625546 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 0.88067835 -0.35053723 0.17655750 -0.26542104 0.00000000
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2 0.28909113 -0.17201828 0.03801272 0.45392540 0.00000000
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3 0.09698390 1.74946173 0.31414495 3.13747424 0.00000000
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4 0.00023775 -2.14623148 -0.62033517 5.35924051 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110044
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01933100
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7 0.01399878 0.01115045 0.00586419 0.01069675 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00177040
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03109983
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10 0.02033964 0.07233698 0.01840544 0.23321017 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02790738
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.49023605
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13 0.00226352 0.64600408 0.16746790 1.31691908 0.00000000
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14 0.00034904 -0.00028244 -0.00777403 0.00725908 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 -0.00016844
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17 0.00034905 -0.00028245 -0.00777403 0.00725907 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00295893
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19 0.00252752 0.00398854 -0.00738747 0.01880307 0.00000000
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20 0.00239282 -0.01724131 -0.06619487 0.09499877 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 0.00048204
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23 0.00239284 -0.01724135 -0.06619489 0.09499874 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00846773
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25 0.00634467 0.00332195 -0.04168802 0.20261310 0.00000000
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26 0.88067835 0.35053723 0.17655750 0.26542104 0.00000000
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27 0.28909113 0.17201828 0.03801272 -0.45392540 0.00000000
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28 0.09698390 -1.74946173 0.31414495 -3.13747424 0.00000000
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29 0.00023775 2.14623148 -0.62033517 -5.35924051 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00110044
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01933100
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32 -0.01399878 0.01115045 -0.00586419 0.01069675 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00177040
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03109983
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35 -0.02033964 0.07233698 -0.01840544 0.23321017 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02790738
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.49023605
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38 -0.00226352 0.64600408 -0.16746790 1.31691908 0.00000000
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39 0.00034904 0.00028244 -0.00777403 -0.00725908 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 0.00016844
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42 0.00034905 0.00028245 -0.00777403 -0.00725907 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00295893
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44 0.00252752 -0.00398854 -0.00738747 -0.01880307 0.00000000
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45 0.00239282 0.01724131 -0.06619487 -0.09499877 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 -0.00048204
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48 0.00239284 0.01724135 -0.06619489 -0.09499874 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00846773
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50 0.00634467 -0.00332195 -0.04168802 -0.20261310 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.50315790 0.00000000 0.00000000 -0.60318145
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2 0.00000000 -0.22224813 0.00000000 0.00000000 -0.97128658
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3 0.00000000 1.97999856 0.00000000 0.00000000 1.63192484
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4 0.00000000 -0.70917515 0.00000000 0.00000000 -0.22838809
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5 -0.01933100 0.00000000 0.00069259 -0.01201185 0.00000000
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6 -0.00110044 0.00000000 -0.01201185 -0.00069259 0.00000000
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7 0.00000000 0.00256136 0.00000000 0.00000000 -0.00617046
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8 -0.03109983 0.00000000 -0.01888379 0.32750992 0.00000000
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9 -0.00177040 0.00000000 0.32750991 0.01888379 0.00000000
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10 0.00000000 -0.16810990 0.00000000 0.00000000 0.06873281
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11 -0.49023606 0.00000000 -0.16902796 2.93152687 0.00000000
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12 -0.02790738 0.00000000 2.93152681 0.16902796 0.00000000
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13 0.00000000 -1.39685897 0.00000000 0.00000000 1.97994032
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14 0.00000000 -0.03027333 0.00000000 0.00000000 -0.04475140
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00295893 0.00000000 0.00002811 -0.00048756 0.00000000
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17 0.00000000 -0.03027334 0.00000000 0.00000000 -0.04475141
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18 -0.00016844 0.00000000 -0.00048755 -0.00002811 0.00000000
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19 0.00000000 -0.03687560 0.00000000 0.00000000 -0.05977023
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20 0.00000000 -0.22291323 0.00000000 0.00000000 -0.52500459
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21 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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22 0.00846778 0.00000000 -0.01925620 0.33396878 0.00000000
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23 0.00000000 -0.22291321 0.00000000 0.00000000 -0.52500451
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24 0.00048204 0.00000000 0.33396876 0.01925620 0.00000000
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25 0.00000000 -0.54882389 0.00000000 0.00000000 -0.22218692
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26 0.00000000 -0.50315790 0.00000000 0.00000000 -0.60318145
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27 0.00000000 -0.22224813 0.00000000 0.00000000 -0.97128658
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28 0.00000000 1.97999856 0.00000000 0.00000000 1.63192484
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29 0.00000000 -0.70917515 0.00000000 0.00000000 -0.22838809
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30 -0.01933100 0.00000000 -0.00069259 0.01201185 0.00000000
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31 -0.00110044 0.00000000 0.01201185 0.00069259 0.00000000
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32 0.00000000 -0.00256136 0.00000000 0.00000000 0.00617046
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33 -0.03109983 0.00000000 0.01888379 -0.32750992 0.00000000
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34 -0.00177040 0.00000000 -0.32750991 -0.01888379 0.00000000
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35 0.00000000 0.16810990 0.00000000 0.00000000 -0.06873281
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36 -0.49023606 0.00000000 0.16902796 -2.93152687 0.00000000
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37 -0.02790738 0.00000000 -2.93152681 -0.16902796 0.00000000
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38 0.00000000 1.39685897 0.00000000 0.00000000 -1.97994032
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39 0.00000000 -0.03027333 0.00000000 0.00000000 -0.04475140
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00295893 0.00000000 0.00002811 -0.00048756 0.00000000
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42 0.00000000 -0.03027334 0.00000000 0.00000000 -0.04475141
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43 0.00016844 0.00000000 -0.00048755 -0.00002811 0.00000000
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44 0.00000000 -0.03687560 0.00000000 0.00000000 -0.05977023
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45 0.00000000 -0.22291323 0.00000000 0.00000000 -0.52500459
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46 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000001
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47 -0.00846778 0.00000000 -0.01925620 0.33396878 0.00000000
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48 0.00000000 -0.22291321 0.00000000 0.00000000 -0.52500451
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49 -0.00048204 0.00000000 0.33396876 0.01925620 0.00000000
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50 0.00000000 -0.54882389 0.00000000 0.00000000 -0.22218692
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11 12 13 14 15
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1 0.48393771 -0.85305307 0.00000010 -0.00000001 0.06571208
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2 3.14586658 -2.54334431 0.00000024 -0.00000003 -0.64243881
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3 63.68156358 82.12446913 -0.00000070 0.00000008 -2.12824187
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4 3.69545333 -0.66103894 0.00000007 -0.00000001 0.37935927
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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 0.00490073 0.04156506 -0.00000000 0.00000000 -0.06863711
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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 1.34667783 0.68729829 -0.00000002 0.00000000 0.35349797
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 15.25691265 17.05812262 -0.00000045 0.00000005 1.77524461
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14 -0.01265786 -0.08220906 0.02723450 0.00009283 0.06554363
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15 -0.00000000 0.00000000 0.00010719 -0.03144762 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01265785 -0.08220907 -0.02723444 -0.00009283 0.06554363
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.04923992 -0.02765282 0.00000004 -0.00000000 0.07945290
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20 -0.49448405 -2.01346090 -0.46875156 -0.00159778 0.36497464
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21 -0.00000000 -0.00000000 -0.00184492 0.54126803 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.49448401 -2.01346086 0.46875220 0.00159771 0.36497464
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.32264433 -1.55916232 0.00000008 -0.00000001 1.89212054
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26 -0.48393771 0.85305307 0.00000010 -0.00000001 0.06571208
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27 -3.14586658 2.54334431 0.00000024 -0.00000003 -0.64243881
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28 -63.68156358 -82.12446913 -0.00000070 0.00000008 -2.12824187
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29 -3.69545333 0.66103894 0.00000007 -0.00000001 0.37935927
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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 0.00490073 0.04156506 0.00000000 -0.00000000 0.06863711
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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 1.34667783 0.68729829 0.00000002 -0.00000000 -0.35349797
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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 -0.74232528 -0.16265412
|
|
5 -0.69139421 -0.03346477 0.59825760 0.00000000 0.00000000
|
|
6 -0.03850408 0.59825760 0.03346477 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.26652758 -0.09956406
|
|
8 0.47393464 0.18241478 -3.26107169 0.00000000 0.00000000
|
|
9 0.02639365 -3.26107170 -0.18241478 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 -9.97925817 0.67753060
|
|
11 -0.11320207 0.04160382 -0.74376129 0.00000000 0.00000000
|
|
12 -0.00630428 -0.74376129 -0.04160382 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 -2.86682834 0.38052284
|
|
14 0.00000000 0.00000000 0.00000000 0.00966181 -1.77500353
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
|
16 0.61303794 0.05673123 -1.01419745 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00966176 -1.77500352
|
|
18 0.03414038 -1.01419745 -0.05673123 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64606536 -1.24425942
|
|
20 0.00000000 0.00000000 0.00000000 0.26327580 -1.39262158
|
|
21 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
22 -0.37048757 0.05685490 -1.01640844 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26327583 -1.39262158
|
|
24 -0.02063263 -1.01640844 -0.05685490 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.76309721 -0.89075812
|
|
26 0.00000000 0.00000000 0.00000000 3.98632860 -4.81431131
|
|
27 0.00000000 0.00000000 0.00000000 20.03087122 3.96325987
|
|
28 0.00000000 0.00000000 0.00000000 10.57590237 1.99156801
|
|
29 0.00000000 0.00000000 0.00000000 0.74232528 -0.16265412
|
|
30 -0.69139421 0.03346477 -0.59825760 0.00000000 0.00000000
|
|
31 -0.03850408 -0.59825760 -0.03346477 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26652758 0.09956406
|
|
33 0.47393464 -0.18241478 3.26107169 0.00000000 0.00000000
|
|
34 0.02639365 3.26107170 0.18241478 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97925817 -0.67753060
|
|
36 -0.11320207 -0.04160382 0.74376129 0.00000000 0.00000000
|
|
37 -0.00630428 0.74376129 0.04160382 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86682834 -0.38052284
|
|
39 0.00000000 0.00000000 0.00000000 -0.00966181 -1.77500353
|
|
40 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
|
41 -0.61303794 0.05673123 -1.01419745 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.00966176 -1.77500352
|
|
43 -0.03414038 -1.01419745 -0.05673123 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64606536 -1.24425942
|
|
45 0.00000000 0.00000000 0.00000000 -0.26327580 -1.39262158
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.37048757 0.05685490 -1.01640844 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26327583 -1.39262158
|
|
49 0.02063263 -1.01640844 -0.05685490 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.76309721 -0.89075812
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.61609420 -5.88096640 14.48792431
|
|
2 0.00000000 0.00000000 -18.90750425 0.20375721 9.68371576
|
|
3 0.00000000 0.00000000 -31.14435222 0.30366228 -4.33290070
|
|
4 0.00000000 0.00000000 0.35991271 -0.03645080 0.65044266
|
|
5 0.06317897 -1.12171601 0.00000000 0.00000000 0.00000000
|
|
6 -1.12171601 -0.06317897 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.40009839 -0.18427292 3.00659753
|
|
8 -0.00651081 0.11559668 0.00000000 0.00000000 0.00000000
|
|
9 0.11559670 0.00651081 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.22025852 1.09755735 6.06445421
|
|
11 -0.02696316 0.47871955 0.00000000 0.00000000 0.00000000
|
|
12 0.47871956 0.02696316 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.97346963 0.02127595 -0.24483949
|
|
14 0.00000000 0.00000000 1.77582890 -0.47602326 0.84197909
|
|
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
|
16 0.07287287 -1.29382712 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77582887 -0.47602326 0.84197909
|
|
18 -1.29382712 -0.07287287 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.62978920 1.23632709 3.60820897
|
|
20 0.00000000 0.00000000 3.26767478 -0.19233252 1.01251427
|
|
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
|
22 -0.01773100 0.31480648 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.26767480 -0.19233253 1.01251427
|
|
24 0.31480648 0.01773100 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35394800 0.11269437 1.85517067
|
|
26 0.00000000 0.00000000 -2.61609420 -5.88096640 -14.48792431
|
|
27 0.00000000 0.00000000 18.90750425 0.20375721 -9.68371576
|
|
28 0.00000000 0.00000000 31.14435222 0.30366228 4.33290070
|
|
29 0.00000000 0.00000000 -0.35991271 -0.03645080 -0.65044266
|
|
30 -0.06317897 1.12171601 0.00000000 0.00000000 0.00000000
|
|
31 1.12171601 0.06317897 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.40009839 0.18427292 3.00659753
|
|
33 0.00651081 -0.11559668 0.00000000 0.00000000 0.00000000
|
|
34 -0.11559670 -0.00651081 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.22025852 -1.09755735 6.06445421
|
|
36 0.02696316 -0.47871955 0.00000000 0.00000000 0.00000000
|
|
37 -0.47871956 -0.02696316 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.97346963 -0.02127595 -0.24483949
|
|
39 0.00000000 0.00000000 -1.77582890 -0.47602326 -0.84197909
|
|
40 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000
|
|
41 0.07287287 -1.29382712 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77582887 -0.47602326 -0.84197909
|
|
43 -1.29382712 -0.07287287 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.62978920 1.23632709 -3.60820897
|
|
45 0.00000000 0.00000000 -3.26767478 -0.19233252 -1.01251427
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.01773100 0.31480648 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.26767480 -0.19233253 -1.01251427
|
|
49 0.31480648 0.01773100 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35394800 0.11269437 -1.85517067
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.51820575
|
|
2 -0.05422550
|
|
3 -0.02252166
|
|
4 0.03950624
|
|
5 0.05056299
|
|
6 0.05056305
|
|
7 0.14414125
|
|
8 0.18031879
|
|
9 0.18031880
|
|
10 0.20533583
|
|
11 0.25305006
|
|
12 0.36681862
|
|
13 0.56639124
|
|
14 0.56639135
|
|
15 0.60889828
|
|
16 0.62233536
|
|
17 0.62233542
|
|
18 0.67967880
|
|
19 0.67967882
|
|
20 0.75668933
|
|
21 0.81834340
|
|
22 0.84778608
|
|
23 0.84778627
|
|
24 0.85738146
|
|
25 0.85738149
|
|
26 1.01587564
|
|
27 1.48906714
|
|
28 1.61801086
|
|
29 1.61801091
|
|
30 2.01289614
|
|
31 2.49333539
|
|
32 2.65551553
|
|
33 3.08314701
|
|
34 3.08314709
|
|
35 3.12827462
|
|
36 3.12827588
|
|
37 3.75828199
|
|
38 3.93036666
|
|
39 3.93036884
|
|
40 3.93757522
|
|
41 3.93757527
|
|
42 4.03078701
|
|
43 4.03078707
|
|
44 4.66711347
|
|
45 5.05208894
|
|
46 5.23311935
|
|
47 5.23311945
|
|
48 5.25294896
|
|
49 5.47440579
|
|
50 9.38117060
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9660174074 au
|
|
GIC Ensemble energy: -0.8591194848 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2521824161 au
|
|
Kinetic energy state 2: 0.5243113466 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7880657809 au
|
|
Potential energy state 2: -1.4932235400 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3881223246 au
|
|
Hartree energy state 2: 0.4984343196 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6331661855 au
|
|
Exchange energy state 2: -0.1406952932 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0957304052 au
|
|
Correlation energy state 2: -0.0524747367 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0374493616 au
|
|
c ensemble derivative state 1: 0.0000000000 au
|
|
xc ensemble derivative state 1: 0.0374493616 au
|
|
|
|
x ensemble derivative state 2: -0.1123480847 au
|
|
c ensemble derivative state 2: 0.0000000000 au
|
|
xc ensemble derivative state 2: -0.1123480847 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1249225550 au
|
|
Individual energy state 2: -0.0617102741 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.0632122809 au
|
|
|
|
x energy contribution : 0.4924708923 au
|
|
c energy contribution : 0.0432556685 au
|
|
xc energy contribution : 0.5357265609 au
|
|
|
|
x ensemble derivative : -0.1497974463 au
|
|
c ensemble derivative : 0.0000000000 au
|
|
xc ensemble derivative : -0.1497974463 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 28.9314797981 eV
|
|
|
|
x energy contribution : 13.4008155551 eV
|
|
c energy contribution : 1.1770466937 eV
|
|
xc energy contribution : 14.5778622488 eV
|
|
|
|
x ensemble derivative : -4.0761961352 eV
|
|
c ensemble derivative : 0.0000000000 eV
|
|
xc ensemble derivative : -4.0761961352 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 37.853 seconds
|
|
|