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 0.92500000
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2 0.07500000
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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 0.019177 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 0.983857 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.481 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 | 16.6513046634 | -0.7939001645 | -0.0988147560 | 0.051655 | 2.000018 |
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| 2 | -1.0844300179 | -0.5285878317 | -0.0845327382 | 0.026049 | 2.000000 |
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| 3 | -1.0857166071 | -0.5360879749 | -0.0852109405 | 0.014691 | 2.000000 |
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| 4 | -1.0860926465 | -0.5392598137 | -0.0855629832 | 0.002286 | 2.000000 |
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| 5 | -1.0861054209 | -0.5406880680 | -0.0856909738 | 0.000026 | 2.000000 |
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| 6 | -1.0861054283 | -0.5406865553 | -0.0856917866 | 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: -2.3827267592 au
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Kinetic energy: 1.0888903447 au
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Potential energy: -3.4716171039 au
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-------------------------------------------------
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Two-electron energy: 0.5823356166 au
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Coulomb energy: 1.2087139584 au
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Exchange energy: -0.5406865553 au
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Correlation energy: -0.0856917866 au
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-------------------------------------------------
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Electronic energy: -1.8003911426 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -1.0861054283 au
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-------------------------------------------------
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KS HOMO energy: -11.495419 eV
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KS LUMO energy: -0.509229 eV
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KS HOMO-LUMO gap: 10.986190 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 -0.82955846 -0.25081842 0.13932237 0.25040691 0.00000000
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2 -0.28147205 -0.20658298 0.02336512 -0.71332364 0.00000000
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3 -0.11823768 1.00330335 0.48065442 -5.39579583 0.00000000
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4 -0.00339438 -3.28153967 -0.67741078 -4.98981286 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112546
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.01949720
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7 -0.01151521 0.00755661 0.00550604 -0.01116243 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043146
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00747454
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10 -0.01338693 0.03109648 0.00429052 -0.32378792 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.02908170
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.50380259
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13 -0.00114749 0.34817981 0.07226600 -1.97106145 0.00000000
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14 -0.00005089 -0.00145176 -0.01056087 -0.00914173 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 -0.00012239
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17 -0.00005097 -0.00145178 -0.01056085 -0.00914169 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00212033
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19 -0.00120645 -0.00040380 -0.01118510 -0.02295931 0.00000000
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20 -0.00487190 -0.03793632 -0.08398419 -0.10460726 0.00000000
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21 0.00000001 0.00000001 0.00000000 -0.00000001 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00016791
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23 -0.00487197 -0.03793645 -0.08398425 -0.10460714 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00290887
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25 -0.00474867 -0.03337369 -0.08382621 -0.26236524 0.00000000
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26 -0.82955846 0.25081842 0.13932237 -0.25040691 0.00000000
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27 -0.28147205 0.20658298 0.02336512 0.71332364 0.00000000
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28 -0.11823768 -1.00330335 0.48065442 5.39579583 0.00000000
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29 -0.00339438 3.28153967 -0.67741078 4.98981286 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00112546
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.01949720
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32 0.01151521 0.00755661 -0.00550604 -0.01116243 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00043146
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00747454
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35 0.01338693 0.03109648 -0.00429052 -0.32378792 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.02908170
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.50380259
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38 0.00114749 0.34817981 -0.07226600 -1.97106145 0.00000000
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39 -0.00005089 0.00145176 -0.01056087 0.00914173 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 0.00012239
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42 -0.00005097 0.00145178 -0.01056085 0.00914169 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -0.00212033
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44 -0.00120645 0.00040380 -0.01118510 0.02295931 0.00000000
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45 -0.00487190 0.03793632 -0.08398419 0.10460726 0.00000000
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46 0.00000001 -0.00000001 0.00000000 0.00000001 0.00000000
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||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00016791
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||
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48 -0.00487197 0.03793645 -0.08398425 0.10460714 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00290887
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50 -0.00474867 0.03337369 -0.08382621 0.26236524 0.00000000
|
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|
6 7 8 9 10
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1 0.00000000 0.52826695 0.00000000 0.00000000 0.61014192
|
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2 0.00000000 0.22556699 0.00000000 0.00000000 1.00086124
|
||
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3 0.00000000 -2.02681612 0.00000000 0.00000000 -1.69432021
|
||
|
4 0.00000000 0.66773605 0.00000000 0.00000000 0.22826136
|
||
|
5 -0.01949718 0.00000000 -0.00079414 -0.01360025 0.00000000
|
||
|
6 -0.00112546 0.00000000 0.01360024 -0.00079414 0.00000000
|
||
|
7 0.00000000 -0.00512194 0.00000000 0.00000000 0.00579834
|
||
|
8 -0.00747455 0.00000000 0.01998272 0.34221865 0.00000000
|
||
|
9 -0.00043146 0.00000000 -0.34221868 0.01998272 0.00000000
|
||
|
10 0.00000000 0.17680257 0.00000000 0.00000000 -0.07242022
|
||
|
11 -0.50380261 0.00000000 0.17378243 2.97615095 0.00000000
|
||
|
12 -0.02908170 0.00000000 -2.97615092 0.17378243 0.00000000
|
||
|
13 0.00000000 1.44561771 0.00000000 0.00000000 -2.00336831
|
||
|
14 0.00000000 0.03225461 0.00000000 0.00000000 0.04719034
|
||
|
15 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
|
||
|
16 -0.00212033 0.00000000 -0.00000684 -0.00011709 0.00000000
|
||
|
17 0.00000000 0.03225465 0.00000000 0.00000000 0.04719039
|
||
|
18 -0.00012240 0.00000000 0.00011708 -0.00000684 0.00000000
|
||
|
19 0.00000000 0.03867679 0.00000000 0.00000000 0.06152711
|
||
|
20 0.00000000 0.23760295 0.00000000 0.00000000 0.55470925
|
||
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
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22 0.00290902 0.00000000 0.02078360 0.35593435 0.00000000
|
||
|
23 0.00000000 0.23760289 0.00000000 0.00000000 0.55470896
|
||
|
24 0.00016792 0.00000000 -0.35593435 0.02078360 0.00000000
|
||
|
25 0.00000000 0.59849635 0.00000000 0.00000000 0.23374076
|
||
|
26 0.00000000 0.52826695 0.00000000 0.00000000 0.61014192
|
||
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27 0.00000000 0.22556699 0.00000000 0.00000000 1.00086124
|
||
|
28 0.00000000 -2.02681613 0.00000000 0.00000000 -1.69432021
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||
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29 0.00000000 0.66773605 0.00000000 0.00000000 0.22826136
|
||
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30 -0.01949718 0.00000000 0.00079414 0.01360025 0.00000000
|
||
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31 -0.00112546 0.00000000 -0.01360024 0.00079414 0.00000000
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||
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32 0.00000000 0.00512194 0.00000000 0.00000000 -0.00579834
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33 -0.00747455 0.00000000 -0.01998272 -0.34221865 0.00000000
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||
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34 -0.00043146 0.00000000 0.34221868 -0.01998272 0.00000000
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35 0.00000000 -0.17680257 0.00000000 0.00000000 0.07242022
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36 -0.50380261 0.00000000 -0.17378243 -2.97615095 0.00000000
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37 -0.02908170 0.00000000 2.97615092 -0.17378243 0.00000000
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38 0.00000000 -1.44561771 0.00000000 0.00000000 2.00336831
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39 0.00000000 0.03225461 0.00000000 0.00000000 0.04719034
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40 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
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41 0.00212033 0.00000000 -0.00000684 -0.00011709 0.00000000
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42 0.00000000 0.03225465 0.00000000 0.00000000 0.04719039
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43 0.00012240 0.00000000 0.00011708 -0.00000684 0.00000000
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44 0.00000000 0.03867679 0.00000000 0.00000000 0.06152711
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45 0.00000000 0.23760295 0.00000000 0.00000000 0.55470925
|
||
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000002
|
||
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47 -0.00290902 0.00000000 0.02078360 0.35593435 0.00000000
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48 0.00000000 0.23760289 0.00000000 0.00000000 0.55470896
|
||
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49 -0.00016792 0.00000000 -0.35593435 0.02078360 0.00000000
|
||
|
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|
||
|
42 -0.56580956 -0.68821676 0.00000000 0.00000000 -0.59137159
|
||
|
43 0.00000000 0.00000000 0.33071206 0.01867216 0.00000000
|
||
|
44 -0.91222915 0.23863829 0.00000000 0.00000000 -0.00000031
|
||
|
45 -1.57121923 -4.12099272 0.00000000 0.00000000 -0.21294902
|
||
|
46 0.00000001 -0.00000000 0.00000000 0.00000000 -0.00091659
|
||
|
47 0.00000000 0.00000000 0.00903192 -0.15996897 0.00000000
|
||
|
48 -1.57121934 -4.12099271 0.00000000 0.00000000 0.21294801
|
||
|
49 0.00000000 0.00000000 -0.15996895 -0.00903192 0.00000000
|
||
|
50 -0.81838565 -1.40464829 0.00000000 0.00000000 -0.00000029
|
||
|
36 37 38 39 40
|
||
|
1 0.00000023 0.12736432 -0.00000039 0.00000004 0.00000000
|
||
|
2 -0.00000010 1.80889973 -0.00000930 0.00000102 0.00000000
|
||
|
3 -0.00000008 0.58522720 -0.00001052 0.00000116 0.00000000
|
||
|
4 0.00000001 -0.08105069 -0.00000013 0.00000001 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03950212
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065115
|
||
|
7 -0.00000000 1.00377399 0.00000000 -0.00000000 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696308
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.47141986
|
||
|
10 -0.00000002 -2.15574144 -0.00000420 0.00000046 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00641241
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.11211394
|
||
|
13 -0.00000002 -0.72068321 -0.00000227 0.00000025 0.00000000
|
||
|
14 0.00220443 -0.04428756 -0.82001940 -0.00244309 0.00000000
|
||
|
15 -0.68285676 -0.00000000 -0.00282100 0.94687716 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.03507228
|
||
|
17 -0.00220437 -0.04428751 0.82001995 0.00244303 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.61320042
|
||
|
19 0.00000003 -0.52753835 -0.00000026 0.00000003 0.00000000
|
||
|
20 -0.00079373 -0.11055581 0.45781231 0.00136385 0.00000000
|
||
|
21 0.24589178 0.00000000 0.00157495 -0.52863528 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.02103962
|
||
|
23 0.00079384 -0.11055582 -0.45781068 -0.00136403 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.36785467
|
||
|
25 0.00000003 -1.53700347 -0.00000021 0.00000002 0.00000000
|
||
|
26 0.00000023 0.12736432 0.00000039 -0.00000004 0.00000000
|
||
|
27 -0.00000010 1.80889973 0.00000930 -0.00000102 0.00000000
|
||
|
28 -0.00000008 0.58522720 0.00001052 -0.00000116 0.00000000
|
||
|
29 0.00000001 -0.08105069 0.00000013 -0.00000001 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.03950212
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.69065115
|
||
|
32 0.00000000 -1.00377399 0.00000000 -0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02696308
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.47141986
|
||
|
35 0.00000002 2.15574144 -0.00000420 0.00000046 0.00000000
|
||
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00641241
|
||
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11211394
|
||
|
38 0.00000002 0.72068321 -0.00000227 0.00000025 0.00000000
|
||
|
39 0.00220443 -0.04428756 0.82001940 0.00244309 0.00000000
|
||
|
40 -0.68285676 -0.00000000 0.00282100 -0.94687716 0.00000000
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.03507228
|
||
|
42 -0.00220437 -0.04428751 -0.82001995 -0.00244303 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.61320042
|
||
|
44 0.00000003 -0.52753835 0.00000026 -0.00000003 0.00000000
|
||
|
45 -0.00079373 -0.11055581 -0.45781231 -0.00136385 0.00000000
|
||
|
46 0.24589178 0.00000000 -0.00157495 0.52863528 0.00000000
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02103962
|
||
|
48 0.00079384 -0.11055582 0.45781068 0.00136403 0.00000000
|
||
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.36785467
|
||
|
50 0.00000003 -1.53700347 0.00000021 -0.00000002 0.00000000
|
||
|
41 42 43 44 45
|
||
|
1 0.00000000 0.00000000 0.00000000 -4.01555129 -4.86842090
|
||
|
2 0.00000000 0.00000000 0.00000000 -20.00027365 3.94500819
|
||
|
3 0.00000000 0.00000000 0.00000000 -10.53382854 1.97403072
|
||
|
4 0.00000000 0.00000000 0.00000000 -0.73604483 -0.16140326
|
||
|
5 -0.69065117 0.03340301 -0.58557988 0.00000000 0.00000000
|
||
|
6 -0.03950212 -0.58557993 -0.03340301 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 0.00000000 0.25292586 -0.10265678
|
||
|
8 0.47141987 -0.18481456 3.23993819 0.00000000 0.00000000
|
||
|
9 0.02696308 3.23993826 0.18481455 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 0.00000000 -9.96615021 0.69422695
|
||
|
11 -0.11211395 -0.04168384 0.73074914 0.00000000 0.00000000
|
||
|
12 -0.00641241 0.73074917 0.04168384 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.00000000 -2.85307816 0.37325490
|
||
|
14 0.00000000 0.00000000 0.00000000 0.01204476 -1.77910664
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000002 -0.00000001
|
||
|
16 0.61320041 -0.05862837 1.02779948 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.00000000 0.01204441 -1.77910655
|
||
|
18 0.03507228 1.02779943 0.05862837 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.00000000 -1.65707131 -1.20822333
|
||
|
20 0.00000000 0.00000000 0.00000000 0.26638288 -1.38113726
|
||
|
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
|
22 -0.36785465 -0.05731089 1.00470308 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.00000000 0.26638309 -1.38113729
|
||
|
24 -0.02103962 1.00470312 0.05731089 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.00000000 -1.75372089 -0.88183682
|
||
|
26 0.00000000 0.00000000 0.00000000 4.01555129 -4.86842090
|
||
|
27 0.00000000 0.00000000 0.00000000 20.00027365 3.94500819
|
||
|
28 0.00000000 0.00000000 0.00000000 10.53382854 1.97403072
|
||
|
29 0.00000000 0.00000000 0.00000000 0.73604483 -0.16140326
|
||
|
30 -0.69065117 -0.03340301 0.58557988 0.00000000 0.00000000
|
||
|
31 -0.03950212 0.58557993 0.03340301 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 0.00000000 0.25292586 0.10265678
|
||
|
33 0.47141987 0.18481456 -3.23993819 0.00000000 0.00000000
|
||
|
34 0.02696308 -3.23993826 -0.18481455 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 0.00000000 -9.96615021 -0.69422695
|
||
|
36 -0.11211395 0.04168384 -0.73074914 0.00000000 0.00000000
|
||
|
37 -0.00641241 -0.73074917 -0.04168384 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 0.00000000 -2.85307816 -0.37325490
|
||
|
39 0.00000000 0.00000000 0.00000000 -0.01204476 -1.77910664
|
||
|
40 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
|
41 -0.61320041 -0.05862837 1.02779948 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.00000000 -0.01204441 -1.77910655
|
||
|
43 -0.03507228 1.02779943 0.05862837 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 0.00000000 1.65707131 -1.20822333
|
||
|
45 0.00000000 0.00000000 0.00000000 -0.26638288 -1.38113726
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000001 0.00000000
|
||
|
47 0.36785465 -0.05731089 1.00470308 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.00000000 -0.26638309 -1.38113729
|
||
|
49 0.02103962 1.00470312 0.05731089 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 1.75372089 -0.88183682
|
||
|
46 47 48 49 50
|
||
|
1 0.00000000 0.00000000 2.63548084 -5.78264334 14.46541600
|
||
|
2 0.00000000 0.00000000 -18.62418720 0.13363672 9.69482054
|
||
|
3 0.00000000 0.00000000 -30.74003957 0.26588403 -4.22521431
|
||
|
4 0.00000000 0.00000000 0.36022678 -0.03340048 0.64561603
|
||
|
5 0.06341551 1.12793755 0.00000000 0.00000000 0.00000000
|
||
|
6 -1.12793753 0.06341551 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.38110269 -0.17235490 3.00905720
|
||
|
8 -0.00768607 -0.13670800 0.00000000 0.00000000 0.00000000
|
||
|
9 0.13670800 -0.00768607 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.08672479 1.06752626 6.06069227
|
||
|
11 -0.02693720 -0.47911741 0.00000000 0.00000000 0.00000000
|
||
|
12 0.47911744 -0.02693720 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -5.88996457 0.01039748 -0.22718527
|
||
|
14 0.00000000 0.00000000 1.77308410 -0.43858419 0.83417642
|
||
|
15 0.00000000 0.00000000 0.00000001 -0.00000000 0.00000000
|
||
|
16 0.07213219 1.28297645 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 1.77308388 -0.43858416 0.83417641
|
||
|
18 -1.28297649 0.07213219 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.65304786 1.25690331 3.59873347
|
||
|
20 0.00000000 0.00000000 3.23565431 -0.16463925 0.99873485
|
||
|
21 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
|
22 -0.01793116 -0.31893195 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 3.23565440 -0.16463926 0.99873485
|
||
|
24 0.31893196 -0.01793116 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 1.35436004 0.12179671 1.84306133
|
||
|
26 0.00000000 0.00000000 -2.63548084 -5.78264334 -14.46541600
|
||
|
27 0.00000000 0.00000000 18.62418720 0.13363672 -9.69482054
|
||
|
28 0.00000000 0.00000000 30.74003957 0.26588403 4.22521431
|
||
|
29 0.00000000 0.00000000 -0.36022678 -0.03340048 -0.64561603
|
||
|
30 -0.06341551 -1.12793755 0.00000000 0.00000000 0.00000000
|
||
|
31 1.12793753 -0.06341551 0.00000000 0.00000000 0.00000000
|
||
|
32 0.00000000 0.00000000 -0.38110269 0.17235490 3.00905720
|
||
|
33 0.00768607 0.13670800 0.00000000 0.00000000 0.00000000
|
||
|
34 -0.13670800 0.00768607 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -7.08672479 -1.06752626 6.06069227
|
||
|
36 0.02693720 0.47911741 0.00000000 0.00000000 0.00000000
|
||
|
37 -0.47911744 0.02693720 0.00000000 0.00000000 0.00000000
|
||
|
38 0.00000000 0.00000000 -5.88996457 -0.01039748 -0.22718527
|
||
|
39 0.00000000 0.00000000 -1.77308410 -0.43858419 -0.83417642
|
||
|
40 0.00000000 0.00000000 -0.00000001 -0.00000000 -0.00000000
|
||
|
41 0.07213219 1.28297645 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.77308388 -0.43858416 -0.83417641
|
||
|
43 -1.28297649 0.07213219 0.00000000 0.00000000 0.00000000
|
||
|
44 0.00000000 0.00000000 -0.65304786 1.25690331 -3.59873347
|
||
|
45 0.00000000 0.00000000 -3.23565431 -0.16463925 -0.99873485
|
||
|
46 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000000
|
||
|
47 -0.01793116 -0.31893195 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -3.23565440 -0.16463926 -0.99873485
|
||
|
49 0.31893196 -0.01793116 0.00000000 0.00000000 0.00000000
|
||
|
50 0.00000000 0.00000000 -1.35436004 0.12179671 -1.84306133
|
||
|
|
||
|
---------------------------------------
|
||
|
Kohn-Sham orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.42244886
|
||
|
2 -0.01871383
|
||
|
3 -0.00352081
|
||
|
4 0.06731391
|
||
|
5 0.08399648
|
||
|
6 0.08399672
|
||
|
7 0.17482599
|
||
|
8 0.20912772
|
||
|
9 0.20912784
|
||
|
10 0.22961111
|
||
|
11 0.28842087
|
||
|
12 0.40053025
|
||
|
13 0.60432377
|
||
|
14 0.60432378
|
||
|
15 0.65408358
|
||
|
16 0.68407246
|
||
|
17 0.68407284
|
||
|
18 0.71973981
|
||
|
19 0.71973990
|
||
|
20 0.79804217
|
||
|
21 0.86750223
|
||
|
22 0.88541556
|
||
|
23 0.88541566
|
||
|
24 0.89620280
|
||
|
25 0.89620290
|
||
|
26 1.05938138
|
||
|
27 1.55156945
|
||
|
28 1.67659532
|
||
|
29 1.67659561
|
||
|
30 2.06823186
|
||
|
31 2.56182888
|
||
|
32 2.72555497
|
||
|
33 3.18599900
|
||
|
34 3.18599943
|
||
|
35 3.21424513
|
||
|
36 3.21424632
|
||
|
37 3.84920643
|
||
|
38 4.01115669
|
||
|
39 4.01115883
|
||
|
40 4.02028436
|
||
|
41 4.02028464
|
||
|
42 4.10688698
|
||
|
43 4.10688724
|
||
|
44 4.74730374
|
||
|
45 5.12930415
|
||
|
46 5.32790359
|
||
|
47 5.32790417
|
||
|
48 5.33738432
|
||
|
49 5.57008082
|
||
|
50 9.47565050
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Ensemble energy: -1.0861054283 au
|
||
|
GIC Ensemble energy: -1.0391430095 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL KINETIC ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Kinetic energy state 1: 1.1513850251 au
|
||
|
Kinetic energy state 2: 0.3181226205 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL POTENTIAL ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Potential energy state 1: -3.6614846528 au
|
||
|
Potential energy state 2: -1.1299173343 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL HARTREE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Hartree energy state 1: 1.3264886088 au
|
||
|
Hartree energy state 2: 0.3826106141 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL EXCHANGE ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Exchange energy state 1: -0.5837161235 au
|
||
|
Exchange energy state 2: -0.0099885473 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL CORRELATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Correlation energy state 1: -0.0898217544 au
|
||
|
Correlation energy state 2: -0.0350406104 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
||
|
-------------------------------------------------
|
||
|
|
||
|
x ensemble derivative state 1: 0.0125549487 au
|
||
|
c ensemble derivative state 1: -0.0006299979 au
|
||
|
xc ensemble derivative state 1: 0.0119249508 au
|
||
|
|
||
|
x ensemble derivative state 2: -0.1548443673 au
|
||
|
c ensemble derivative state 2: 0.0077699737 au
|
||
|
xc ensemble derivative state 2: -0.1470743936 au
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
INDIVIDUAL AND EXCITATION ENERGIES
|
||
|
-------------------------------------------------
|
||
|
Individual energy state 1: -1.1309382317 au
|
||
|
Individual energy state 2: 0.0929980633 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 1.2239362949 au
|
||
|
|
||
|
x energy contribution : 0.5737275762 au
|
||
|
c energy contribution : 0.0547811440 au
|
||
|
xc energy contribution : 0.6285087202 au
|
||
|
|
||
|
x ensemble derivative : -0.1673993160 au
|
||
|
c ensemble derivative : 0.0083999716 au
|
||
|
xc ensemble derivative : -0.1589993444 au
|
||
|
-------------------------------------------------
|
||
|
Excitation energy 1 -> 2: 33.3050029853 eV
|
||
|
|
||
|
x energy contribution : 15.6119225459 eV
|
||
|
c energy contribution : 1.4906708552 eV
|
||
|
xc energy contribution : 17.1025934010 eV
|
||
|
|
||
|
x ensemble derivative : -4.5551674071 eV
|
||
|
c ensemble derivative : 0.2285748691 eV
|
||
|
xc ensemble derivative : -4.3265925380 eV
|
||
|
-------------------------------------------------
|
||
|
|
||
|
Total CPU time for GOC-RKS = 74.324 seconds
|
||
|
|