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 0.85000000
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2 0.15000000
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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 0.015158 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 0.883482 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.444 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: RMFL20 *
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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 | 16.0754313550 | -0.7788359461 | -0.0918561548 | 0.053386 | 2.000016 |
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| 2 | -1.0278507408 | -0.5017511774 | -0.0764196390 | 0.034486 | 2.000000 |
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| 3 | -1.0306306319 | -0.5163408662 | -0.0776744396 | 0.013738 | 2.000000 |
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| 4 | -1.0312244289 | -0.5234752193 | -0.0783754185 | 0.001666 | 2.000000 |
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| 5 | -1.0312339636 | -0.5246885832 | -0.0784898072 | 0.000033 | 2.000000 |
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| 6 | -1.0312339740 | -0.5246826285 | -0.0784905408 | 0.000003 | 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: -2.2753746950 au
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Kinetic energy: 1.0746081914 au
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Potential energy: -3.3499828865 au
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-------------------------------------------------
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Two-electron energy: 0.5298550068 au
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Coulomb energy: 1.1330281761 au
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Exchange energy: -0.5246826285 au
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Correlation energy: -0.0784905408 au
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-------------------------------------------------
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Electronic energy: -1.7455196883 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0312339740 au
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-------------------------------------------------
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KS HOMO energy: -12.619229 eV
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KS LUMO energy: -0.933348 eV
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KS HOMO-LUMO gap: 11.685881 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 -0.85138773 0.28807469 -0.15299180 -0.26061629 0.00000000
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2 -0.28543107 0.17765179 -0.02572953 0.59959134 0.00000000
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3 -0.10846581 -1.53350690 -0.41441908 4.46344095 0.00000000
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4 -0.00184264 2.82741873 0.65471886 5.16954717 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111782
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01942100
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7 -0.01249273 -0.00897504 -0.00553902 0.01106009 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098532
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.01711894
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10 -0.01664103 -0.05255425 -0.01089777 0.28356570 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02868085
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.49830317
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13 -0.00124608 -0.52731298 -0.11866038 1.70705222 0.00000000
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14 -0.00017184 0.00087667 0.00943533 0.00841730 0.00000000
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15 0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00014224
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17 -0.00017192 0.00087671 0.00943531 0.00841726 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00247127
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19 -0.00176446 -0.00157614 0.00969451 0.02116878 0.00000000
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20 -0.00394247 0.02925754 0.07777990 0.10306303 0.00000000
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21 0.00000000 -0.00000001 -0.00000000 0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00029104
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23 -0.00394251 0.02925763 0.07777992 0.10306295 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00505651
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25 -0.00548563 0.01482345 0.06482822 0.23879735 0.00000000
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26 -0.85138773 -0.28807469 -0.15299180 0.26061629 0.00000000
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27 -0.28543107 -0.17765179 -0.02572953 -0.59959134 0.00000000
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28 -0.10846581 1.53350690 -0.41441908 -4.46344095 0.00000000
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29 -0.00184264 -2.82741873 0.65471886 -5.16954717 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00111782
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01942100
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32 0.01249273 -0.00897504 0.00553902 0.01106009 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00098532
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.01711894
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35 0.01664103 -0.05255425 0.01089777 0.28356570 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02868085
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.49830317
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38 0.00124608 -0.52731298 0.11866038 1.70705222 0.00000000
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39 -0.00017184 -0.00087667 0.00943533 -0.00841730 0.00000000
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40 0.00000001 0.00000000 0.00000000 -0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00014224
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42 -0.00017192 -0.00087671 0.00943531 -0.00841726 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247127
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44 -0.00176446 0.00157614 0.00969451 -0.02116878 0.00000000
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45 -0.00394247 -0.02925754 0.07777990 -0.10306303 0.00000000
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46 0.00000000 0.00000001 -0.00000000 -0.00000001 0.00000000
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||
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00029104
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48 -0.00394251 -0.02925763 0.07777992 -0.10306295 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00505651
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50 -0.00548563 -0.01482345 0.06482822 -0.23879735 0.00000000
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|
6 7 8 9 10
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1 0.00000000 -0.51486389 0.00000000 0.00000000 0.61061323
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2 0.00000000 -0.21790370 0.00000000 0.00000000 0.99078308
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3 0.00000000 2.00243935 0.00000000 0.00000000 -1.67746365
|
||
|
4 0.00000000 -0.68446405 0.00000000 0.00000000 0.23020945
|
||
|
5 -0.01942099 0.00000000 -0.00076399 -0.01305322 0.00000000
|
||
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6 -0.00111781 0.00000000 0.01305321 -0.00076399 0.00000000
|
||
|
7 0.00000000 0.00411377 0.00000000 0.00000000 0.00601524
|
||
|
8 -0.01711886 0.00000000 0.01978495 0.33803782 0.00000000
|
||
|
9 -0.00098531 0.00000000 -0.33803785 0.01978494 0.00000000
|
||
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10 0.00000000 -0.17392572 0.00000000 0.00000000 -0.07045197
|
||
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11 -0.49830323 0.00000000 0.17337792 2.96226743 0.00000000
|
||
|
12 -0.02868086 0.00000000 -2.96226739 0.17337793 0.00000000
|
||
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13 0.00000000 -1.43975988 0.00000000 0.00000000 -1.98769564
|
||
|
14 0.00000000 -0.03132419 0.00000000 0.00000000 0.04635859
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 -0.00247127 0.00000000 -0.00001529 -0.00026128 0.00000000
|
||
|
17 0.00000000 -0.03132421 0.00000000 0.00000000 0.04635861
|
||
|
18 -0.00014224 0.00000000 0.00026128 -0.00001529 0.00000000
|
||
|
19 0.00000000 -0.03770732 0.00000000 0.00000000 0.06098753
|
||
|
20 0.00000000 -0.22907256 0.00000000 0.00000000 0.54351234
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||
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
|
||
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22 0.00505656 0.00000000 0.02043933 0.34921835 0.00000000
|
||
|
23 0.00000000 -0.22907254 0.00000000 0.00000000 0.54351224
|
||
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24 0.00029104 0.00000000 -0.34921834 0.02043933 0.00000000
|
||
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25 0.00000000 -0.57920809 0.00000000 0.00000000 0.22994673
|
||
|
26 0.00000000 -0.51486389 0.00000000 0.00000000 0.61061323
|
||
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27 0.00000000 -0.21790370 0.00000000 0.00000000 0.99078308
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||
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28 0.00000000 2.00243935 0.00000000 0.00000000 -1.67746365
|
||
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29 0.00000000 -0.68446405 0.00000000 0.00000000 0.23020945
|
||
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30 -0.01942099 0.00000000 0.00076399 0.01305322 0.00000000
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||
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31 -0.00111781 0.00000000 -0.01305321 0.00076399 0.00000000
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32 0.00000000 -0.00411377 0.00000000 0.00000000 -0.00601524
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33 -0.01711886 0.00000000 -0.01978495 -0.33803782 0.00000000
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34 -0.00098531 0.00000000 0.33803785 -0.01978494 0.00000000
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35 0.00000000 0.17392572 0.00000000 0.00000000 0.07045197
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36 -0.49830323 0.00000000 -0.17337792 -2.96226743 0.00000000
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37 -0.02868086 0.00000000 2.96226739 -0.17337793 0.00000000
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38 0.00000000 1.43975988 0.00000000 0.00000000 1.98769564
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39 0.00000000 -0.03132419 0.00000000 0.00000000 0.04635859
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40 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00247127 0.00000000 -0.00001529 -0.00026128 0.00000000
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42 0.00000000 -0.03132421 0.00000000 0.00000000 0.04635861
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43 0.00014224 0.00000000 0.00026128 -0.00001529 0.00000000
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44 0.00000000 -0.03770732 0.00000000 0.00000000 0.06098753
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45 0.00000000 -0.22907256 0.00000000 0.00000000 0.54351234
|
||
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46 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000001
|
||
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47 -0.00505656 0.00000000 0.02043933 0.34921835 0.00000000
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48 0.00000000 -0.22907254 0.00000000 0.00000000 0.54351224
|
||
|
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||
|
40 0.00000002 -0.00000000 0.00000000 0.00000000 0.00503612
|
||
|
41 0.00000000 0.00000000 0.01873876 0.33094232 0.00000000
|
||
|
42 0.55860820 -0.68219607 0.00000000 0.00000000 -0.59142843
|
||
|
43 0.00000000 0.00000000 -0.33094231 0.01873876 0.00000000
|
||
|
44 0.90502089 0.24402150 0.00000000 0.00000000 -0.00000027
|
||
|
45 1.57220661 -4.13753286 0.00000000 0.00000000 -0.21403164
|
||
|
46 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00182252
|
||
|
47 0.00000000 0.00000000 -0.00909219 -0.16057571 0.00000000
|
||
|
48 1.57220672 -4.13753286 0.00000000 0.00000000 0.21403074
|
||
|
49 0.00000000 0.00000000 0.16057570 -0.00909219 0.00000000
|
||
|
50 0.81250222 -1.39472975 0.00000000 0.00000000 -0.00000029
|
||
|
36 37 38 39 40
|
||
|
1 0.00000019 -0.07557079 -0.00000037 -0.00000004 0.00000000
|
||
|
2 -0.00000009 -1.82624743 -0.00000902 -0.00000098 0.00000000
|
||
|
3 -0.00000007 -0.59745856 -0.00001027 -0.00000112 0.00000000
|
||
|
4 0.00000001 0.08237097 -0.00000012 -0.00000001 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03881033
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69095922
|
||
|
7 -0.00000000 -1.00329783 0.00000001 0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02653738
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47245800
|
||
|
10 -0.00000001 2.15792225 -0.00000406 -0.00000044 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00632222
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11255760
|
||
|
13 -0.00000002 0.72296854 -0.00000220 -0.00000024 0.00000000
|
||
|
14 0.00436144 0.04881322 -0.82005807 0.00411955 0.00000000
|
||
|
15 -0.68292241 0.00000000 -0.00475681 -0.94692183 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03444032
|
||
|
17 -0.00436138 0.04881318 0.82005865 -0.00411948 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61315789
|
||
|
19 0.00000003 0.52620847 -0.00000023 -0.00000003 0.00000000
|
||
|
20 -0.00157830 0.11679350 0.45923387 -0.00230684 0.00000000
|
||
|
21 0.24714195 -0.00000000 0.00266382 0.53027675 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02072644
|
||
|
23 0.00157839 0.11679351 -0.45923226 0.00230702 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36900299
|
||
|
25 0.00000003 1.54688300 -0.00000018 -0.00000002 0.00000000
|
||
|
26 0.00000019 -0.07557079 0.00000037 0.00000004 0.00000000
|
||
|
27 -0.00000009 -1.82624743 0.00000902 0.00000098 0.00000000
|
||
|
28 -0.00000007 -0.59745856 0.00001027 0.00000112 0.00000000
|
||
|
29 0.00000001 0.08237097 0.00000012 0.00000001 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03881033
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69095922
|
||
|
32 0.00000000 1.00329783 0.00000001 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02653738
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47245800
|
||
|
35 0.00000001 -2.15792225 -0.00000406 -0.00000044 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00632222
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11255760
|
||
|
38 0.00000002 -0.72296855 -0.00000220 -0.00000024 0.00000000
|
||
|
39 0.00436144 0.04881322 0.82005807 -0.00411955 0.00000000
|
||
|
40 -0.68292241 0.00000000 0.00475681 0.94692183 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03444032
|
||
|
42 -0.00436138 0.04881318 -0.82005865 0.00411948 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61315789
|
||
|
44 0.00000003 0.52620847 0.00000023 0.00000003 0.00000000
|
||
|
45 -0.00157830 0.11679350 -0.45923387 0.00230684 0.00000000
|
||
|
46 0.24714195 -0.00000000 -0.00266382 -0.53027675 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02072644
|
||
|
48 0.00157839 0.11679351 0.45923226 -0.00230702 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36900299
|
||
|
50 0.00000003 1.54688300 0.00000018 0.00000002 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -4.00222366 -4.84785582
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.01599449 3.95301879
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.55550991 1.98155016
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.73848892 -0.16193598
|
||
|
5 -0.69095923 -0.03319541 -0.59104289 0.00000000 0.00000000
|
||
|
6 -0.03881033 0.59104293 -0.03319541 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.25866013 -0.10141882
|
||
|
8 0.47245799 0.18246425 3.24876845 0.00000000 0.00000000
|
||
|
9 0.02653738 -3.24876859 0.18246424 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.97268557 0.68763465
|
||
|
11 -0.11255760 0.04134303 0.73611095 0.00000000 0.00000000
|
||
|
12 -0.00632222 -0.73611100 0.04134303 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.85941162 0.37642049
|
||
|
14 0.00000000 0.00000000 0.00000000 0.01147801 -1.77765087
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
|
16 0.61315788 0.05739911 1.02198888 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.01147768 -1.77765077
|
||
|
18 0.03444032 -1.02198883 0.05739911 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.65216838 -1.22310548
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26581270 -1.38612605
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
|
22 -0.36900296 0.05670053 1.00955056 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26581289 -1.38612607
|
||
|
24 -0.02072644 -1.00955062 0.05670052 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.75701686 -0.88551948
|
||
|
26 0.00000000 0.00000000 0.00000000 4.00222366 -4.84785582
|
||
|
27 0.00000000 0.00000000 0.00000000 20.01599449 3.95301879
|
||
|
28 0.00000000 0.00000000 0.00000000 10.55550991 1.98155016
|
||
|
29 0.00000000 0.00000000 0.00000000 0.73848892 -0.16193598
|
||
|
30 -0.69095923 0.03319541 0.59104289 0.00000000 0.00000000
|
||
|
31 -0.03881033 -0.59104293 0.03319541 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.25866013 0.10141882
|
||
|
33 0.47245799 -0.18246425 -3.24876845 0.00000000 0.00000000
|
||
|
34 0.02653738 3.24876859 -0.18246424 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.97268557 -0.68763465
|
||
|
36 -0.11255760 -0.04134303 -0.73611095 0.00000000 0.00000000
|
||
|
37 -0.00632222 0.73611100 -0.04134303 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.85941162 -0.37642049
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.01147801 -1.77765087
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
|
41 -0.61315788 0.05739911 1.02198888 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.01147768 -1.77765077
|
||
|
43 -0.03444032 -1.02198883 0.05739911 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.65216838 -1.22310548
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26581270 -1.38612605
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
|
47 0.36900296 0.05670053 1.00955056 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26581289 -1.38612607
|
||
|
49 0.02072644 -1.00955062 0.05670052 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.75701686 -0.88551948
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.62827281 -5.82252163 14.47501911
|
||
|
2 0.00000000 0.00000000 -18.73956167 0.16182530 9.68960384
|
||
|
3 0.00000000 0.00000000 -30.90414276 0.28107984 -4.27068142
|
||
|
4 0.00000000 0.00000000 0.36021600 -0.03462346 0.64761955
|
||
|
5 0.06340389 1.12528009 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12528007 0.06340389 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.38918865 -0.17737642 3.00802626
|
||
|
8 -0.00719577 -0.12770919 0.00000000 0.00000000 0.00000000
|
||
|
9 0.12770922 -0.00719577 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.14080806 1.07996265 6.06209464
|
||
|
11 -0.02698033 -0.47884174 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47884178 -0.02698033 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.92375490 0.01487369 -0.23469410
|
||
|
14 0.00000000 0.00000000 1.77425791 -0.45379448 0.83746124
|
||
|
15 0.00000000 0.00000000 0.00000002 -0.00000000 0.00000000
|
||
|
16 0.07255247 1.28764738 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77425767 -0.45379445 0.83746123
|
||
|
18 -1.28764741 0.07255247 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.64363795 1.24877104 3.60277265
|
||
|
20 0.00000000 0.00000000 3.24891983 -0.17581808 1.00452067
|
||
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
22 -0.01786971 -0.31714817 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.24891993 -0.17581810 1.00452067
|
||
|
24 0.31714820 -0.01786971 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35444923 0.11826491 1.84804559
|
||
|
26 0.00000000 0.00000000 -2.62827281 -5.82252163 -14.47501911
|
||
|
27 0.00000000 0.00000000 18.73956167 0.16182530 -9.68960384
|
||
|
28 0.00000000 0.00000000 30.90414276 0.28107984 4.27068142
|
||
|
29 0.00000000 0.00000000 -0.36021600 -0.03462346 -0.64761955
|
||
|
30 -0.06340389 -1.12528009 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12528007 -0.06340389 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.38918865 0.17737642 3.00802626
|
||
|
33 0.00719577 0.12770919 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.12770922 0.00719577 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.14080806 -1.07996265 6.06209464
|
||
|
36 0.02698033 0.47884174 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47884178 0.02698033 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.92375490 -0.01487369 -0.23469410
|
||
|
39 0.00000000 0.00000000 -1.77425791 -0.45379448 -0.83746124
|
||
|
40 0.00000000 0.00000000 -0.00000002 -0.00000000 -0.00000000
|
||
|
41 0.07255247 1.28764738 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77425767 -0.45379445 -0.83746123
|
||
|
43 -1.28764741 0.07255247 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.64363795 1.24877104 -3.60277265
|
||
|
45 0.00000000 0.00000000 -3.24891983 -0.17581808 -1.00452067
|
||
|
46 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
|
47 -0.01786971 -0.31714817 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.24891993 -0.17581810 -1.00452067
|
||
|
49 0.31714820 -0.01786971 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35444923 0.11826491 -1.84804559
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.46374811
|
||
|
2 -0.03429991
|
||
|
3 -0.01340944
|
||
|
4 0.05302457
|
||
|
5 0.06893249
|
||
|
6 0.06893261
|
||
|
7 0.15975645
|
||
|
8 0.19508652
|
||
|
9 0.19508659
|
||
|
10 0.21779059
|
||
|
11 0.27099349
|
||
|
12 0.38422853
|
||
|
13 0.58733394
|
||
|
14 0.58733397
|
||
|
15 0.63364271
|
||
|
16 0.65648279
|
||
|
17 0.65648310
|
||
|
18 0.70182899
|
||
|
19 0.70182906
|
||
|
20 0.77924922
|
||
|
21 0.84527445
|
||
|
22 0.86894448
|
||
|
23 0.86894455
|
||
|
24 0.87899023
|
||
|
25 0.87899028
|
||
|
26 1.03972705
|
||
|
27 1.52381345
|
||
|
28 1.65058880
|
||
|
29 1.65058909
|
||
|
30 2.04376724
|
||
|
31 2.53164890
|
||
|
32 2.69480063
|
||
|
33 3.14121356
|
||
|
34 3.14121399
|
||
|
35 3.17651703
|
||
|
36 3.17651828
|
||
|
37 3.80966102
|
||
|
38 3.97574492
|
||
|
39 3.97574711
|
||
|
40 3.98409140
|
||
|
41 3.98409172
|
||
|
42 4.07358764
|
||
|
43 4.07358794
|
||
|
44 4.71231362
|
||
|
45 5.09533380
|
||
|
46 5.28670850
|
||
|
47 5.28670915
|
||
|
48 5.30051473
|
||
|
49 5.52851827
|
||
|
50 9.43470972
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -1.0312339740 au
|
||
|
GIC Ensemble energy: -0.9500840558 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.1951138967 au
|
||
|
Kinetic energy state 2: 0.3917425282 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.7175347159 au
|
||
|
Potential energy state 2: -1.2671891864 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3536974381 au
|
||
|
Hartree energy state 2: 0.4239487173 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.6060922326 au
|
||
|
Exchange energy state 2: -0.0633615388 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0852341401 au
|
||
|
Correlation energy state 2: -0.0406570495 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0238136996 au
|
||
|
c ensemble derivative state 1: -0.0011849097 au
|
||
|
xc ensemble derivative state 1: 0.0226287899 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1349442976 au
|
||
|
c ensemble derivative state 2: 0.0067144884 au
|
||
|
xc ensemble derivative state 2: -0.1282298092 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1231352497 au
|
||
|
Individual energy state 2: 0.0305393759 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.1536746256 au
|
||
|
|
||
|
x energy contribution : 0.5427306938 au
|
||
|
c energy contribution : 0.0445770907 au
|
||
|
xc energy contribution : 0.5873077845 au
|
||
|
|
||
|
x ensemble derivative : -0.1587579972 au
|
||
|
c ensemble derivative : 0.0078993981 au
|
||
|
xc ensemble derivative : -0.1508585991 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 31.3930855791 eV
|
||
|
|
||
|
x energy contribution : 14.7684544145 eV
|
||
|
c energy contribution : 1.2130044224 eV
|
||
|
xc energy contribution : 15.9814588369 eV
|
||
|
|
||
|
x ensemble derivative : -4.3200251454 eV
|
||
|
c ensemble derivative : 0.2149535711 eV
|
||
|
xc ensemble derivative : -4.1050715742 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 86.502 seconds
|
||
|
|