942 lines
60 KiB
Plaintext
942 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 0.80000000
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2 0.20000000
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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 0.016015 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 0.860975 seconds
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.406 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 | 14.4868091765 | -0.6931945125 | -0.0826658731 | 0.128475 | 2.000018 |
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| 2 | -0.9895367289 | -0.5018196044 | -0.0728420962 | 0.031480 | 2.000000 |
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| 3 | -0.9922007589 | -0.5201332063 | -0.0745848823 | 0.005381 | 2.000000 |
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| 4 | -0.9923007853 | -0.5140077125 | -0.0741044369 | 0.002162 | 2.000000 |
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| 5 | -0.9923114296 | -0.5154157316 | -0.0742131023 | 0.000131 | 2.000000 |
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| 6 | -0.9923115859 | -0.5154548069 | -0.0742162514 | 0.000019 | 2.000000 |
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| 7 | -0.9923116154 | -0.5154521343 | -0.0742161040 | 0.000020 | 2.000000 |
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| 8 | -0.9923116207 | -0.5154515132 | -0.0742160653 | 0.000000 | 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: -2.2068639364 au
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Kinetic energy: 1.0673136417 au
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Potential energy: -3.2741775781 au
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-------------------------------------------------
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Two-electron energy: 0.5002666014 au
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Coulomb energy: 1.0899341798 au
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Exchange energy: -0.5154515132 au
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Correlation energy: -0.0742160653 au
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-------------------------------------------------
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Electronic energy: -1.7065973350 au
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Nuclear repulsion: 0.7142857143 au
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Kohn-Sham energy: -0.9923116207 au
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-------------------------------------------------
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KS HOMO energy: -13.296564 eV
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KS LUMO energy: -1.169239 eV
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KS HOMO-LUMO gap: 12.127325 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 -0.86520487 -0.31515199 0.16309117 0.26439084 0.00000000
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2 -0.28718659 -0.17097360 0.03073280 -0.53448748 0.00000000
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3 -0.10299653 1.64457618 0.37035776 -3.88630118 0.00000000
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4 -0.00104315 -2.52635739 -0.63997839 -5.26689626 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944665
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000088
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7 -0.01320389 0.00992804 0.00567771 -0.01095811 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.02319739
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000105
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10 -0.01856289 0.06191073 0.01423104 -0.26118288 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 -0.49563452
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002237
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13 -0.00177251 0.58631363 0.13988079 -1.53810458 0.00000000
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14 -0.00024953 -0.00055812 -0.00867648 -0.00787855 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 -0.00270944
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17 -0.00024953 -0.00055812 -0.00867648 -0.00787855 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000012
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19 -0.00212745 0.00271321 -0.00865100 -0.02015159 0.00000000
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20 -0.00321136 -0.02279572 -0.07259186 -0.09977729 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00646819
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23 -0.00321136 -0.02279572 -0.07259186 -0.09977729 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000029
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25 -0.00590892 -0.00512924 -0.05438000 -0.22307679 0.00000000
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26 -0.86520489 0.31515320 0.16308524 -0.26439307 0.00000000
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27 -0.28718707 0.17097349 0.03073537 0.53448627 0.00000000
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28 -0.10299218 -1.64457059 0.37052646 3.88630452 0.00000000
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29 -0.00104303 2.52634957 -0.63997385 5.26689854 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.01944670
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31 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000088
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32 0.01320389 0.00992799 -0.00567795 -0.01095809 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.02319634
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34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000105
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35 0.01856290 0.06191063 -0.01423558 -0.26118251 0.00000000
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.49562837
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002237
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38 0.00177159 0.58631328 -0.13992400 -1.53810243 0.00000000
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39 -0.00024953 0.00055802 -0.00867662 0.00787848 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 0.00270943
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42 -0.00024953 0.00055802 -0.00867662 0.00787848 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000012
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44 -0.00212746 -0.00271331 -0.00865088 0.02015150 0.00000000
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45 -0.00321150 0.02279482 -0.07259465 0.09977674 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 -0.00646939
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48 -0.00321150 0.02279482 -0.07259465 0.09977674 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000029
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50 -0.00590907 0.00512862 -0.05438041 0.22307542 0.00000000
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6 7 8 9 10
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1 0.00000000 0.51020341 0.00000000 0.00000000 -0.60704804
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2 0.00000000 0.22039512 0.00000000 0.00000000 -0.98205273
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3 0.00000000 -1.99489262 0.00000000 0.00000000 1.65576486
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4 0.00000000 0.69555800 0.00000000 0.00000000 -0.22879088
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5 0.00000088 0.00000000 0.01263916 0.00000020 0.00000000
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6 -0.01944665 0.00000000 0.00000020 -0.01263916 0.00000000
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7 0.00000000 -0.00340117 0.00000000 0.00000000 -0.00611828
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8 0.00000105 0.00000000 -0.33449710 -0.00000522 0.00000000
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9 -0.02319739 0.00000000 -0.00000522 0.33449710 0.00000000
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10 0.00000000 0.17144242 0.00000000 0.00000000 0.06992723
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11 0.00002237 0.00000000 -2.95522059 -0.00004614 0.00000000
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12 -0.49563452 0.00000000 -0.00004614 2.95522059 0.00000000
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13 0.00000000 1.42005880 0.00000000 0.00000000 1.98624387
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14 0.00000000 0.03091368 0.00000000 0.00000000 -0.04565208
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000012 0.00000000 0.00035478 0.00000001 0.00000000
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17 0.00000000 0.03091368 0.00000000 0.00000000 -0.04565208
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18 -0.00270944 0.00000000 0.00000001 -0.00035478 0.00000000
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19 0.00000000 0.03741418 0.00000000 0.00000000 -0.06044987
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20 0.00000000 0.22685365 0.00000000 0.00000000 -0.53530831
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00000029 0.00000000 -0.34382277 -0.00000537 0.00000000
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23 0.00000000 0.22685365 0.00000000 0.00000000 -0.53530831
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24 0.00646819 0.00000000 -0.00000537 0.34382277 0.00000000
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25 0.00000000 0.56661838 0.00000000 0.00000000 -0.22564976
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26 0.00000000 0.51020288 0.00000000 0.00000000 -0.60704687
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27 0.00000000 0.22038614 0.00000000 0.00000000 -0.98205235
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28 0.00000000 -1.99499890 0.00000000 0.00000000 1.65559210
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29 0.00000000 0.69556433 0.00000000 0.00000000 -0.22879653
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30 0.00000088 0.00000000 -0.01263918 -0.00000020 0.00000000
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31 -0.01944670 0.00000000 -0.00000020 0.01263918 0.00000000
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32 0.00000000 0.00340121 0.00000000 0.00000000 0.00611837
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33 0.00000105 0.00000000 0.33449759 0.00000522 0.00000000
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34 -0.02319634 0.00000000 0.00000522 -0.33449759 0.00000000
|
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35 0.00000000 -0.17143847 0.00000000 0.00000000 -0.06992473
|
|
36 0.00002237 0.00000000 2.95522117 0.00004614 0.00000000
|
|
37 -0.49562837 0.00000000 0.00004614 -2.95522117 0.00000000
|
|
38 0.00000000 -1.42003437 0.00000000 0.00000000 -1.98620598
|
|
39 0.00000000 0.03091378 0.00000000 0.00000000 -0.04565195
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00000012 0.00000000 0.00035478 0.00000001 0.00000000
|
|
42 0.00000000 0.03091378 0.00000000 0.00000000 -0.04565195
|
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43 0.00270943 0.00000000 0.00000001 -0.00035478 0.00000000
|
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44 0.00000000 0.03741407 0.00000000 0.00000000 -0.06044989
|
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45 0.00000000 0.22685523 0.00000000 0.00000000 -0.53530475
|
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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47 0.00000029 0.00000000 -0.34382261 -0.00000537 0.00000000
|
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48 0.00000000 0.22685523 0.00000000 0.00000000 -0.53530475
|
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49 -0.00646939 0.00000000 -0.00000537 0.34382261 0.00000000
|
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50 0.00000000 0.56661763 0.00000000 0.00000000 -0.22564795
|
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11 12 13 14 15
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1 0.46024335 0.86877002 0.00000000 0.00000000 0.06604970
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2 3.14563809 2.65560494 0.00000000 0.00000000 -0.66574432
|
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3 66.27825707 -80.42957521 0.00000000 0.00000000 -2.10528827
|
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4 3.58962824 0.73911765 0.00000000 0.00000000 0.37344617
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00646830 -0.04155202 0.00000000 0.00000000 -0.06838240
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 1.39364155 -0.64974574 0.00000000 0.00000000 0.36343340
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 15.79234386 -16.64164988 0.00000000 0.00000000 1.77602300
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14 -0.01517650 0.08292778 0.02822552 -0.00000000 0.06563123
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15 0.00000000 0.00000000 0.00000000 0.03259200 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.01517650 0.08292778 -0.02822552 0.00000000 0.06563123
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.05021626 0.03027276 0.00000000 0.00000000 0.07996973
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20 -0.55299558 2.02049988 -0.46911482 0.00000000 0.35973175
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21 0.00000000 0.00000000 -0.00000000 -0.54168713 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.55299558 2.02049988 0.46911482 -0.00000000 0.35973175
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.29355817 1.58653465 -0.00000000 0.00000000 1.89981721
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26 -0.46024348 -0.86876999 0.00000000 0.00000000 0.06604916
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27 -3.14563819 -2.65560623 0.00000000 0.00000000 -0.66574113
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28 -66.27825528 80.42957452 -0.00000000 0.00000000 -2.10526777
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29 -3.58962945 -0.73911719 0.00000000 0.00000000 0.37344851
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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32 0.00646833 -0.04155198 0.00000000 0.00000000 0.06838237
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 1.39364145 -0.64974589 0.00000000 0.00000000 -0.36343429
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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36 37 38 39 40
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|
|
14 0.00000000 0.00000000 0.00000000 0.01064205 -1.77649934
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.61406033 -0.00004107 1.01980353 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.01064205 -1.77649934
|
|
18 -0.00001879 -1.01980353 -0.00004107 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 -1.64924837 -1.23275396
|
|
20 0.00000000 0.00000000 0.00000000 0.26469150 -1.38911637
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.37024642 -0.00004084 1.01427454 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.26469150 -1.38911637
|
|
24 0.00001133 -1.01427454 -0.00004084 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 -1.75964086 -0.88775951
|
|
26 0.00000000 0.00000000 0.00000000 3.99461910 -4.83291452
|
|
27 0.00000000 0.00000000 0.00000000 20.02180134 3.95768925
|
|
28 0.00000000 0.00000000 0.00000000 10.56481853 1.98608166
|
|
29 0.00000000 0.00000000 0.00000000 0.74015686 -0.16225539
|
|
30 0.69223964 -0.00002398 0.59547292 0.00000000 0.00000000
|
|
31 0.00002118 -0.59547292 -0.00002398 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.26238780 0.10064809
|
|
33 -0.47383682 0.00013126 -3.25944783 0.00000000 0.00000000
|
|
34 -0.00001450 3.25944783 0.00013126 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 -9.97527112 -0.68326247
|
|
36 0.11300802 0.00002983 -0.74078492 0.00000000 0.00000000
|
|
37 0.00000346 0.74078492 0.00002983 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 0.00000000 -2.86272537 -0.37838466
|
|
39 0.00000000 0.00000000 0.00000000 -0.01064206 -1.77649942
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.61406133 -0.00004107 1.01980299 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 -0.01064206 -1.77649942
|
|
43 0.00001879 -1.01980299 -0.00004107 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 1.64924847 -1.23275394
|
|
45 0.00000000 0.00000000 0.00000000 -0.26469149 -1.38911670
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.37024549 -0.00004084 1.01427486 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 -0.26469149 -1.38911670
|
|
49 -0.00001133 -1.01427486 -0.00004084 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 1.75964079 -0.88775962
|
|
46 47 48 49 50
|
|
1 0.00000000 0.00000000 2.62229603 -5.84903031 14.48099427
|
|
2 0.00000000 0.00000000 -18.81717061 0.18065402 9.68672172
|
|
3 0.00000000 0.00000000 -31.01219387 0.29122076 -4.29914019
|
|
4 0.00000000 0.00000000 0.36004731 -0.03543902 0.64890569
|
|
5 -0.00007763 -1.12533643 0.00000000 0.00000000 0.00000000
|
|
6 -1.12533643 0.00007763 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.39430315 -0.18066924 3.00736677
|
|
8 0.00000841 0.12196566 0.00000000 0.00000000 0.00000000
|
|
9 0.12196566 -0.00000841 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -7.17750723 1.08818192 6.06316718
|
|
11 0.00003307 0.47941982 0.00000000 0.00000000 0.00000000
|
|
12 0.47941982 -0.00003307 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -5.94615587 0.01784095 -0.23933768
|
|
14 0.00000000 0.00000000 1.77496425 -0.46389793 0.83957398
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00008918 -1.29269894 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 1.77496425 -0.46389793 0.83957398
|
|
18 -1.29269894 0.00008918 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.63714568 1.24324667 3.60534486
|
|
20 0.00000000 0.00000000 3.25739395 -0.18327500 1.00819925
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00002183 0.31644932 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 3.25739395 -0.18327500 1.00819925
|
|
24 0.31644932 -0.00002183 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 1.35410489 0.11590196 1.85130937
|
|
26 0.00000000 0.00000000 -2.62229641 -5.84903008 -14.48099445
|
|
27 0.00000000 0.00000000 18.81717049 0.18065159 -9.68672171
|
|
28 0.00000000 0.00000000 31.01219386 0.29121799 4.29914022
|
|
29 0.00000000 0.00000000 -0.36004730 -0.03543903 -0.64890569
|
|
30 0.00007763 1.12533646 0.00000000 0.00000000 0.00000000
|
|
31 1.12533646 -0.00007763 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 -0.39430311 0.18066915 3.00736678
|
|
33 -0.00000841 -0.12196567 0.00000000 0.00000000 0.00000000
|
|
34 -0.12196567 0.00000841 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -7.17750735 -1.08818089 6.06316717
|
|
36 -0.00003307 -0.47941983 0.00000000 0.00000000 0.00000000
|
|
37 -0.47941983 0.00003307 0.00000000 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -5.94615589 -0.01784038 -0.23933767
|
|
39 0.00000000 0.00000000 -1.77496424 -0.46389777 -0.83957399
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.00008918 -1.29269890 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.77496424 -0.46389777 -0.83957399
|
|
43 -1.29269890 0.00008918 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 -0.63714555 1.24324667 -3.60534482
|
|
45 0.00000000 0.00000000 -3.25739395 -0.18327473 -1.00819927
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00002183 0.31644930 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -3.25739395 -0.18327473 -1.00819927
|
|
49 0.31644930 -0.00002183 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 -1.35410485 0.11590199 -1.85130939
|
|
|
|
---------------------------------------
|
|
Kohn-Sham orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.48863972
|
|
2 -0.04296875
|
|
3 -0.01790057
|
|
4 0.04637604
|
|
5 0.06055338
|
|
6 0.06055338
|
|
7 0.15231646
|
|
8 0.18808644
|
|
9 0.18808644
|
|
10 0.21190067
|
|
11 0.26262254
|
|
12 0.37589331
|
|
13 0.57788245
|
|
14 0.57788247
|
|
15 0.62243665
|
|
16 0.64075295
|
|
17 0.64075295
|
|
18 0.69189703
|
|
19 0.69189703
|
|
20 0.76884792
|
|
21 0.83304424
|
|
22 0.85950593
|
|
23 0.85950595
|
|
24 0.86935377
|
|
25 0.86935377
|
|
26 1.02880802
|
|
27 1.50807018
|
|
28 1.63581571
|
|
29 1.63581571
|
|
30 2.02996043
|
|
31 2.51402518
|
|
32 2.67686227
|
|
33 3.11435603
|
|
34 3.11435603
|
|
35 3.15435853
|
|
36 3.15435972
|
|
37 3.78619150
|
|
38 3.95508417
|
|
39 3.95508627
|
|
40 3.96296755
|
|
41 3.96296755
|
|
42 4.05423220
|
|
43 4.05423220
|
|
44 4.69184165
|
|
45 5.07547242
|
|
46 5.26220512
|
|
47 5.26220512
|
|
48 5.27873087
|
|
49 5.50380947
|
|
50 9.41030751
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE ENERGIES
|
|
-------------------------------------------------
|
|
Ensemble energy: -0.9923116207 au
|
|
GIC Ensemble energy: -0.8951189752 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL KINETIC ENERGIES
|
|
-------------------------------------------------
|
|
Kinetic energy state 1: 1.2222345234 au
|
|
Kinetic energy state 2: 0.4476301148 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL POTENTIAL ENERGIES
|
|
-------------------------------------------------
|
|
Potential energy state 1: -3.7514117023 au
|
|
Potential energy state 2: -1.3652410811 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL HARTREE ENERGIES
|
|
-------------------------------------------------
|
|
Hartree energy state 1: 1.3702076721 au
|
|
Hartree energy state 2: 0.4552036537 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL EXCHANGE ENERGIES
|
|
-------------------------------------------------
|
|
Exchange energy state 1: -0.6195679299 au
|
|
Exchange energy state 2: -0.0989858461 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL CORRELATION ENERGIES
|
|
-------------------------------------------------
|
|
Correlation energy state 1: -0.0820580737 au
|
|
Correlation energy state 2: -0.0432482470 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
ENSEMBLE DERIVATIVE CONTRIBUTIONS
|
|
-------------------------------------------------
|
|
|
|
x ensemble derivative state 1: 0.0307280871 au
|
|
c ensemble derivative state 1: -0.0015277812 au
|
|
xc ensemble derivative state 1: 0.0292003059 au
|
|
|
|
x ensemble derivative state 2: -0.1229123483 au
|
|
c ensemble derivative state 2: 0.0061111248 au
|
|
xc ensemble derivative state 2: -0.1168012236 au
|
|
-------------------------------------------------
|
|
|
|
-------------------------------------------------
|
|
INDIVIDUAL AND EXCITATION ENERGIES
|
|
-------------------------------------------------
|
|
Individual energy state 1: -1.1171094902 au
|
|
Individual energy state 2: -0.0071569150 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 1.1099525753 au
|
|
|
|
x energy contribution : 0.5205820838 au
|
|
c energy contribution : 0.0388098267 au
|
|
xc energy contribution : 0.5593919104 au
|
|
|
|
x ensemble derivative : -0.1536404354 au
|
|
c ensemble derivative : 0.0076389060 au
|
|
xc ensemble derivative : -0.1460015294 au
|
|
-------------------------------------------------
|
|
Excitation energy 1 -> 2: 30.2033479891 eV
|
|
|
|
x energy contribution : 14.1657600370 eV
|
|
c energy contribution : 1.0560691746 eV
|
|
xc energy contribution : 15.2218292116 eV
|
|
|
|
x ensemble derivative : -4.1807691956 eV
|
|
c ensemble derivative : 0.2078652186 eV
|
|
xc ensemble derivative : -3.9729039770 eV
|
|
-------------------------------------------------
|
|
|
|
Total CPU time for GOC-RKS = 122.860 seconds
|
|
|