2610 lines
185 KiB
Plaintext
2610 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.362074 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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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 5.5746920701
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------------------
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Nuclear repulsion energy = 0.1793821053
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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 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.600 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8203137832 | -0.4069064444 | 1.000000 |
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| 2 | -0.8739511060 | -0.4082291632 | 0.071687 |
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| 3 | -0.9449210772 | -0.4945917569 | 0.075868 |
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| 4 | -0.9882150043 | -0.5700332830 | 0.038711 |
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| 5 | -0.9981625558 | -0.6026808909 | 0.014566 |
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| 6 | -0.9997756895 | -0.6154969151 | 0.005389 |
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| 7 | -1.0000218244 | -0.6206708796 | 0.002207 |
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| 8 | -1.0000596529 | -0.6227897245 | 0.000921 |
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| 9 | -1.0000655670 | -0.6236590321 | 0.000381 |
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| 10 | -1.0000665049 | -0.6240149116 | 0.000157 |
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| 11 | -1.0000666551 | -0.6241601891 | 0.000064 |
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| 12 | -1.0000666793 | -0.6242193437 | 0.000026 |
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| 13 | -1.0000666832 | -0.6242433809 | 0.000011 |
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| 14 | -1.0000666839 | -0.6242531326 | 0.000004 |
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| 15 | -1.0000666840 | -0.6242570838 | 0.000002 |
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| 16 | -1.0000666840 | -0.6242586832 | 0.000001 |
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| 17 | -1.0000666840 | -0.6242593302 | 0.000000 |
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| 18 | -1.0000666840 | -0.6242595917 | 0.000000 |
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| 19 | -1.0000666840 | -0.6242596974 | 0.000000 |
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----------------------------------------------------------
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.3590949081 au
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One-electron a energy: -0.6795474540 au
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One-electron b energy: -0.6795474540 au
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Kinetic energy: 0.9982942193 au
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Kinetic a energy: 0.4991471097 au
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Kinetic b energy: 0.4991471097 au
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Potential energy: -2.3573891274 au
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Potential a energy: -1.1786945637 au
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Potential b energy: -1.1786945637 au
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-------------------------------------------------
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Two-electron energy: 0.1796461188 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1796461188 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.8039058162 au
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Hartree aa energy: 0.3121298487 au
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Hartree ab energy: 0.1796461188 au
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Hartree bb energy: 0.3121298487 au
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Exchange energy: -0.6242596974 au
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Exchange a energy: -0.3121298487 au
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Exchange b energy: -0.3121298487 au
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-------------------------------------------------
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Electronic energy: -1.1794487893 au
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Nuclear repulsion: 0.1793821053 au
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UHF energy: -1.0000666840 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603008 eV
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UHF LUMO a energy: 1.315360 eV
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UHF HOMOa-LUMOa gap: 14.918369 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603008 eV
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UHF LUMO b energy: 1.315360 eV
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UHF HOMOb-LUMOb gap : 14.918369 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.230670
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<S**2> (exact) : 0.000000
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<S**2> : 0.993972
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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-0.000000 0.000000 -0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.01396014 -0.72937494 0.06783076 -0.03226992 -0.17207062
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2 -0.00139193 -0.01996026 -0.00019088 0.36930732 -0.08311057
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3 -0.00570877 0.77380232 -0.04420657 -3.05863633 0.63845425
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4 -0.00099059 -0.87475026 0.28195423 1.91040328 -0.33567143
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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 0.00010562 0.00322569 0.02381970 -0.03357264 0.46663637
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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 0.00016845 -0.01170250 -0.09264704 0.12165486 -1.70314523
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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 0.00080424 0.00487317 0.03394913 -0.05908318 0.88519405
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14 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
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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 0.00000000
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17 0.00011579 -0.00878857 0.00117263 0.02592770 -0.00327932
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00003972 -0.00884802 -0.00328689 0.02579734 -0.01028972
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20 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
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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 0.00000000
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23 0.00009014 -0.07834204 -0.00921476 0.33167495 -0.08931290
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00063304 -0.07807082 0.00865079 0.33201824 -0.05706396
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00003907 0.00212373 0.01510454 -0.02206595 0.30339231
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00004792 0.00477218 0.03603379 -0.04919370 0.68152054
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36 1.00996679 0.08432669 -0.08616935 0.00444741 -0.14157804
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37 -0.00497251 -0.00548018 -0.24848962 -0.01121784 -0.04829902
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38 -0.00736331 0.09066546 2.66056700 0.08789858 0.30925803
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39 -0.00243811 -0.00031316 -2.08618327 -0.27638193 -0.04206962
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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 0.00000000
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42 -0.00026614 0.00510405 -0.04825111 -0.00982237 -0.55690276
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00096288 -0.01414579 0.17355998 0.02646023 2.01471907
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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 0.00000000
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48 -0.00043028 0.01961781 -0.09156604 -0.04685366 -1.14086574
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49 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.00071620 -0.00071978 -0.02417754 -0.00135421 -0.00117901
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00070311 -0.00177242 -0.02455534 0.00346526 -0.00685491
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55 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00086474 -0.01198170 -0.28201755 0.00573120 -0.05371095
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00092532 -0.00870384 -0.27987141 -0.01379818 -0.02721812
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00017314 0.00320346 -0.03147515 -0.00675051 -0.36110298
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00039483 0.00671369 -0.07048037 -0.01251781 -0.81018858
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.05885639
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.09652280
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.69881255
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.58963288
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5 0.03271789 -0.23914080 0.64768864 0.39204002 0.00000000
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6 -0.23914080 -0.03271789 0.39204002 -0.64768864 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.58756891
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8 -0.11921522 0.87136487 -2.35893984 -1.42784473 0.00000000
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9 0.87136487 0.11921522 -1.42784473 2.35893984 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -2.13743052
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11 0.05884971 -0.43014281 1.27251563 0.77024208 0.00000000
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12 -0.43014281 -0.05884971 0.77024208 -1.27251563 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.28606972
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00021808 0.00159400 0.00041845 0.00025329 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
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|
18 0.00159400 0.00021808 0.00025329 -0.00041845 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
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|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
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|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00094414 -0.00690086 -0.00184124 -0.00111449 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
|
24 -0.00690086 -0.00094414 -0.00111449 0.00184124 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.04453215
|
|
26 0.04790409 -0.35013939 0.94442489 0.57165175 0.00000000
|
|
27 -0.15658709 -0.02142336 0.25565044 -0.42235965 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
|
|
29 0.02142336 -0.15658709 0.42235965 0.25565044 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02150885 -0.15721193 0.42220346 0.25555590 0.00000000
|
|
32 -0.35013939 -0.04790409 0.57165175 -0.94442489 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.38176431
|
|
34 -0.15721193 -0.02150885 0.25555590 -0.42220346 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.85101279
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10020343
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10084806
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.59081053
|
|
40 0.09589662 -0.70092514 -0.15381621 -0.09310354 0.00000000
|
|
41 -0.70092514 -0.09589662 -0.09310354 0.15381621 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.39643756
|
|
43 -0.34623155 2.53066682 0.55348684 0.33502053 0.00000000
|
|
44 2.53066682 0.34623155 0.33502053 -0.55348684 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.42147680
|
|
46 0.19492154 -1.42471554 -0.35428576 -0.21444593 0.00000000
|
|
47 -1.42471554 -0.19492154 -0.21444593 0.35428576 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.97885241
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00006617 -0.00048364 0.00155616 0.00094193 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
|
53 -0.00048364 -0.00006617 0.00094193 -0.00155616 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01183682
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00029359 0.00214586 -0.00701768 -0.00424774 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
|
59 0.00214586 0.00029359 -0.00424774 0.00701768 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04229443
|
|
61 0.13960804 -1.02041953 -0.22247164 -0.13466005 0.00000000
|
|
62 -0.45634549 -0.06243461 -0.06022181 0.09949234 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
|
|
64 0.06243461 -0.45634549 -0.09949234 -0.06022181 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.06246143 -0.45654148 -0.09889010 -0.05985727 0.00000000
|
|
67 -1.02041953 -0.13960804 -0.13466005 0.22247164 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.25660989
|
|
69 -0.45654148 -0.06246143 -0.05985727 0.09889010 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.57002487
|
|
11 12 13 14 15
|
|
1 -0.94165906 -2.85013399 -0.16002560 0.00000000 0.00000000
|
|
2 -0.34725394 -1.24725894 -0.09092313 0.00000000 0.00000000
|
|
3 2.00454285 6.44047216 0.33270745 0.00000000 0.00000000
|
|
4 -0.03697766 -0.66365657 0.05236912 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.17392603 -0.69120391
|
|
6 0.00000000 0.00000000 0.00000000 -0.69120391 -0.17392603
|
|
7 0.05898152 -0.00197090 -1.11137676 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.65514866 2.60364317
|
|
9 0.00000000 0.00000000 0.00000000 2.60364317 0.65514866
|
|
10 -0.22544129 0.00774268 4.20462863 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.11265558 -0.44770743
|
|
12 0.00000000 0.00000000 0.00000000 -0.44770743 -0.11265558
|
|
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-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
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|
1 2 3 4 5
|
|
1 1.00996679 -0.08432669 -0.08616935 0.00444741 0.14157804
|
|
2 -0.00497251 0.00548018 -0.24848962 -0.01121784 0.04829902
|
|
3 -0.00736331 -0.09066546 2.66056700 0.08789858 -0.30925803
|
|
4 -0.00243811 0.00031316 -2.08618327 -0.27638193 0.04206962
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00026614 0.00510405 0.04825111 0.00982237 -0.55690276
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00096288 -0.01414579 -0.17355998 -0.02646023 2.01471907
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00043028 0.01961781 0.09156604 0.04685366 -1.14086574
|
|
14 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00071620 0.00071978 -0.02417754 -0.00135421 0.00117901
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
19 0.00070311 0.00177242 -0.02455534 0.00346526 0.00685491
|
|
20 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00086474 0.01198170 -0.28201755 0.00573120 0.05371095
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00092532 0.00870384 -0.27987141 -0.01379818 0.02721812
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
28 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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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
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00017314 0.00320346 0.03147515 0.00675051 -0.36110298
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
35 0.00039483 0.00671369 0.07048037 0.01251781 -0.81018858
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|
36 0.01396014 0.72937494 0.06783076 -0.03226992 0.17207062
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|
37 -0.00139193 0.01996026 -0.00019088 0.36930732 0.08311057
|
|
38 -0.00570877 -0.77380232 -0.04420657 -3.05863633 -0.63845425
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|
39 -0.00099059 0.87475026 0.28195423 1.91040328 0.33567143
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00010562 0.00322569 -0.02381970 0.03357264 0.46663637
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
45 -0.00016845 -0.01170250 0.09264704 -0.12165486 -1.70314523
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
48 -0.00080424 0.00487317 -0.03394913 0.05908318 0.88519405
|
|
49 0.00011579 0.00878857 0.00117263 0.02592770 0.00327932
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00011579 0.00878857 0.00117263 0.02592770 0.00327932
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00003972 0.00884802 -0.00328689 0.02579734 0.01028972
|
|
55 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00009014 0.07834204 -0.00921476 0.33167495 0.08931290
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00063304 0.07807082 0.00865079 0.33201824 0.05706396
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00003907 0.00212373 -0.01510454 0.02206595 0.30339231
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00003907 0.00212373 -0.01510454 0.02206595 0.30339231
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
70 -0.00004792 0.00477218 -0.03603379 0.04919370 0.68152054
|
|
6 7 8 9 10
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|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10020343
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|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10084806
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.73304777
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.59081053
|
|
5 -0.06261421 0.70467842 0.03186859 0.17695222 0.00000000
|
|
6 -0.70467842 -0.06261421 0.17695222 -0.03186859 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.39643756
|
|
8 0.22606651 -2.54421791 -0.11467482 -0.63673866 0.00000000
|
|
9 2.54421791 0.22606651 -0.63673866 0.11467482 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 1.42147680
|
|
11 -0.12727099 1.43234454 0.07340311 0.40757507 0.00000000
|
|
12 -1.43234454 -0.12727099 0.40757507 -0.07340311 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.97885241
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00004320 -0.00048623 0.00032241 0.00179022 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00094766
|
|
18 0.00048623 0.00004320 0.00179022 -0.00032241 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01183682
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00019169 0.00215736 -0.00145397 -0.00807324 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09627256
|
|
24 -0.00215736 -0.00019169 -0.00807324 0.00145397 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04229443
|
|
26 -0.09115490 1.02588362 0.04609305 0.25593435 0.00000000
|
|
27 -0.45878910 -0.04076571 0.11445732 -0.02061344 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.25660989
|
|
29 -0.04076571 0.45878910 0.02061344 0.11445732 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.04078322 0.45898615 0.02048866 0.11376449 0.00000000
|
|
32 -1.02588362 -0.09115490 0.25593435 -0.04609305 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.25660989
|
|
34 -0.45898615 -0.04078322 0.11376449 -0.02048866 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.57002487
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.05885639
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09652280
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.69881255
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.58963288
|
|
40 -0.02136264 0.24042134 -0.13419213 -0.74510967 0.00000000
|
|
41 -0.24042134 -0.02136264 -0.74510967 0.13419213 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.58756891
|
|
43 0.07783973 -0.87603081 0.48873973 2.71375592 0.00000000
|
|
44 0.87603081 0.07783973 2.71375592 -0.48873973 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.13743052
|
|
46 -0.03842500 0.43244612 -0.26364765 -1.46391899 0.00000000
|
|
47 -0.43244612 -0.03842500 -1.46391899 0.26364765 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.28606972
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00014239 0.00160253 0.00008670 0.00048140 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00134312
|
|
53 -0.00160253 -0.00014239 0.00048140 -0.00008670 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00950084
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00061646 -0.00693781 -0.00038148 -0.00211819 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08378347
|
|
59 0.00693781 0.00061646 -0.00211819 0.00038148 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04453215
|
|
61 -0.03127823 0.35201430 -0.19567178 -1.08647901 0.00000000
|
|
62 -0.15742558 -0.01398805 -0.48588819 0.08750708 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38176431
|
|
64 -0.01398805 0.15742558 -0.08750708 -0.48588819 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.01404387 0.15805376 -0.08747472 -0.48570850 0.00000000
|
|
67 -0.35201430 -0.03127823 -1.08647901 0.19567178 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38176431
|
|
69 -0.15805376 -0.01404387 -0.48570850 0.08747472 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85101279
|
|
11 12 13 14 15
|
|
1 2.79026347 -0.82126855 0.10006778 0.00000000 0.00000000
|
|
2 1.24812130 -0.43304523 0.10693142 0.00000000 0.00000000
|
|
3 -6.52849639 2.02925302 -0.32501624 0.00000000 0.00000000
|
|
4 0.69850971 -0.37211095 0.05535166 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.49768432 1.50841356
|
|
6 0.00000000 0.00000000 0.00000000 -1.50841356 1.49768432
|
|
7 -0.03547865 -0.07144451 1.71387918 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -5.68524834 -5.72597681
|
|
9 0.00000000 0.00000000 0.00000000 5.72597681 -5.68524834
|
|
10 0.13712412 0.27316388 -6.51725523 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.07794573 1.08566802
|
|
12 0.00000000 0.00000000 0.00000000 -1.08566802 1.07794573
|
|
13 0.01630031 -0.08896613 1.20379222 0.00000000 0.00000000
|
|
14 0.05705058 -0.01912718 0.01002945 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00269472 -0.00271402
|
|
17 0.05705058 -0.01912718 0.01002945 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00271402 -0.00269472
|
|
19 0.06287488 -0.00709284 -0.01915232 0.00000000 0.00000000
|
|
20 0.94583971 -0.25711467 -0.03023965 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.01743926 0.01756420
|
|
23 0.94583971 -0.25711467 -0.03023965 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 -0.01756420 0.01743926
|
|
25 0.91606801 -0.31809447 0.16046203 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 2.21384039 2.22970009
|
|
27 0.00000000 0.00000000 0.00000000 -0.99715220 0.99005952
|
|
28 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.99005952 0.99715220
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.99037676 0.99747171
|
|
32 0.00000000 0.00000000 0.00000000 -2.22970009 2.21384039
|
|
33 -0.02355141 -0.04485095 1.13111405 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 -0.99747171 0.99037676
|
|
35 -0.05481319 -0.10598272 2.53320504 0.00000000 0.00000000
|
|
36 0.94165906 2.85013399 0.16002560 0.00000000 0.00000000
|
|
37 0.34725394 1.24725894 0.09092313 0.00000000 0.00000000
|
|
38 -2.00454285 -6.44047216 -0.33270745 0.00000000 0.00000000
|
|
39 0.03697766 0.66365657 -0.05236912 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.50218861 0.50578623
|
|
41 0.00000000 0.00000000 0.00000000 -0.50578623 0.50218861
|
|
42 0.05898152 -0.00197090 -1.11137676 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 -1.89165588 -1.90520749
|
|
44 0.00000000 0.00000000 0.00000000 1.90520749 -1.89165588
|
|
45 -0.22544129 0.00774268 4.20462863 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.32527821 0.32760847
|
|
47 0.00000000 0.00000000 0.00000000 -0.32760847 0.32527821
|
|
48 0.04201088 -0.05919006 -0.66115212 0.00000000 0.00000000
|
|
49 0.01748437 0.05998423 0.02006988 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00747916 0.00753274
|
|
52 0.01748437 0.05998423 0.02006988 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.00753274 0.00747916
|
|
54 0.02975954 0.05886264 -0.03194314 0.00000000 0.00000000
|
|
55 0.33021104 0.95637035 -0.06457335 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 -0.04652502 -0.04685832
|
|
58 0.33021104 0.95637035 -0.06457335 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.04685832 -0.04652502
|
|
60 0.27065816 0.96092864 0.26361530 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.74317722 0.74850126
|
|
62 0.00000000 0.00000000 0.00000000 -0.33473994 0.33235896
|
|
63 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.33235896 0.33473994
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.33336384 0.33575202
|
|
67 0.00000000 0.00000000 0.00000000 -0.74850126 0.74317722
|
|
68 0.03719864 0.00008395 -0.73243053 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 -0.33575202 0.33336384
|
|
70 0.08885425 -0.00106625 -1.64523422 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.11788233 0.00000000 0.00000000
|
|
2 0.00000000 0.00000000 -0.05500413 0.00000000 0.00000000
|
|
3 0.00000000 0.00000000 -0.00293731 0.00000000 0.00000000
|
|
4 0.00000000 0.00000000 -0.19178273 0.00000000 0.00000000
|
|
5 0.12392056 -0.71863562 0.00000000 0.00000000 0.00000000
|
|
6 -0.71863562 -0.12392056 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.17216869 0.00000000 0.00000000
|
|
8 -0.47205764 2.73753954 0.00000000 0.00000000 0.00000000
|
|
9 2.73753954 0.47205764 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 4.44435771 0.00000000 0.00000000
|
|
11 0.09556023 -0.55416941 0.00000000 0.00000000 0.00000000
|
|
12 -0.55416941 -0.09556023 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.96564808 0.00000000 0.00000000
|
|
14 0.00000000 0.00000000 0.04557262 -0.12725351 0.00009370
|
|
15 0.00000000 0.00000000 0.00000000 0.00010820 0.14693970
|
|
16 0.00302798 -0.01755972 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.04557262 0.12725351 -0.00009370
|
|
18 -0.01755972 -0.00302798 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.07419881 0.00000000 0.00000000
|
|
20 0.00000000 0.00000000 -0.26108323 0.93422998 -0.00068790
|
|
21 0.00000000 0.00000000 0.00000000 -0.00079432 -1.07875586
|
|
22 -0.02036437 0.11809631 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.26108323 -0.93422998 0.00068790
|
|
24 0.11809631 0.02036437 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.56739763 0.00000000 0.00000000
|
|
26 0.18271307 -1.05958302 0.00000000 0.00000000 0.00000000
|
|
27 -0.47385993 -0.08171177 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.77591896 -0.00001275 0.00000001
|
|
29 0.08171177 -0.47385993 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000001 0.00001472
|
|
31 0.08145414 -0.47236591 0.00000000 0.00000000 0.00000000
|
|
32 -1.05958302 -0.18271307 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.77591896 0.00001275 -0.00000001
|
|
34 -0.47236591 -0.08145414 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -1.72656794 0.00000000 0.00000000
|
|
36 0.00000000 0.00000000 -0.10911370 0.00000000 0.00000000
|
|
37 0.00000000 0.00000000 0.11377563 0.00000000 0.00000000
|
|
38 0.00000000 0.00000000 -0.07885375 0.00000000 0.00000000
|
|
39 0.00000000 0.00000000 0.20133389 0.00000000 0.00000000
|
|
40 -0.36633765 2.12445204 0.00000000 0.00000000 0.00000000
|
|
41 2.12445204 0.36633765 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.61134329 0.00000000 0.00000000
|
|
43 1.38435015 -8.02807323 0.00000000 0.00000000 0.00000000
|
|
44 -8.02807323 -1.38435015 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 6.07811190 0.00000000 0.00000000
|
|
46 -0.25782662 1.49517877 0.00000000 0.00000000 0.00000000
|
|
47 1.49517877 0.25782662 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -1.21072496 0.00000000 0.00000000
|
|
49 0.00000000 0.00000000 -0.03027016 -0.00082469 0.00000061
|
|
50 0.00000000 0.00000000 0.00000000 0.00000070 0.00095227
|
|
51 0.00084418 -0.00489552 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.03027016 0.00082469 -0.00000061
|
|
53 -0.00489552 -0.00084418 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.03831147 0.00000000 0.00000000
|
|
55 0.00000000 0.00000000 0.14147866 0.00575849 -0.00000424
|
|
56 0.00000000 0.00000000 0.00000000 -0.00000490 -0.00664933
|
|
57 -0.00545106 0.03161160 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.14147866 -0.00575849 0.00000424
|
|
59 0.03161160 0.00545106 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.31643075 0.00000000 0.00000000
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|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.56684453
|
|
61 0.00000000 0.00000000 0.00079452 -0.00220381 0.00000000
|
|
62 0.00000000 0.00000000 0.00098557 0.00035532 0.00000000
|
|
63 -0.00000008 -0.00001456 0.00000000 0.00000000 -0.05185410
|
|
64 0.00000000 0.00000000 0.00035532 -0.00098557 0.00000000
|
|
65 -0.00001682 0.00000009 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00038145 -0.00105804 0.00000000
|
|
67 0.00000000 0.00000000 0.00220381 0.00079452 0.00000000
|
|
68 0.00000008 0.00001456 0.00000000 0.00000000 -0.05185410
|
|
69 0.00000000 0.00000000 0.00105804 0.00038145 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.12345299
|
|
61 62 63 64 65
|
|
1 14.10408212 0.00000000 0.00000000 -4.66079048 0.36081131
|
|
2 -3.20135307 0.00000000 0.00000000 0.96458327 -0.07062976
|
|
3 -9.30952101 0.00000000 0.00000000 3.20365813 -0.30049889
|
|
4 -3.73817125 0.00000000 0.00000000 1.17146605 -0.06006062
|
|
5 0.00000000 1.24719277 -0.47650937 0.00000000 0.00000000
|
|
6 0.00000000 -0.47650937 -1.24719277 0.00000000 0.00000000
|
|
7 -0.03769383 0.00000000 0.00000000 -0.04993249 1.35670574
|
|
8 0.00000000 -8.25218535 3.15287559 0.00000000 0.00000000
|
|
9 0.00000000 3.15287559 8.25218535 0.00000000 0.00000000
|
|
10 0.31092472 0.00000000 0.00000000 0.41775031 -8.74238782
|
|
11 0.00000000 0.60878455 -0.23259559 0.00000000 0.00000000
|
|
12 0.00000000 -0.23259559 -0.60878455 0.00000000 0.00000000
|
|
13 -0.01494912 0.00000000 0.00000000 -0.02738556 0.66706664
|
|
14 -0.55134707 0.00000000 0.00000000 0.22273475 -0.01065618
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00176381 -0.00067389 0.00000000 0.00000000
|
|
17 -0.55134707 0.00000000 0.00000000 0.22273475 -0.01065618
|
|
18 0.00000000 -0.00067389 -0.00176381 0.00000000 0.00000000
|
|
19 -0.56718230 0.00000000 0.00000000 0.18042217 -0.01159566
|
|
20 0.91497945 0.00000000 0.00000000 -0.34312588 0.03287670
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 -0.00147409 0.00056320 0.00000000 0.00000000
|
|
23 0.91497945 0.00000000 0.00000000 -0.34312588 0.03287670
|
|
24 0.00000000 0.00056320 0.00147409 0.00000000 0.00000000
|
|
25 0.92766706 0.00000000 0.00000000 -0.31025174 0.03313156
|
|
26 0.00000000 4.62882683 -1.76851518 0.00000000 0.00000000
|
|
27 0.00000000 -0.79090403 -2.07007429 0.00000000 0.00000000
|
|
28 -0.08346228 0.00000000 0.00000000 -0.11501176 2.18072977
|
|
29 0.00000000 2.07007429 -0.79090403 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 2.06964480 -0.79073994 0.00000000 0.00000000
|
|
32 0.00000000 -1.76851518 -4.62882683 0.00000000 0.00000000
|
|
33 -0.08346228 0.00000000 0.00000000 -0.11501176 2.18072977
|
|
34 0.00000000 -0.79073994 -2.06964480 0.00000000 0.00000000
|
|
35 -0.18153908 0.00000000 0.00000000 -0.24142000 4.87499166
|
|
36 4.97347344 0.00000000 0.00000000 13.90872104 1.38293420
|
|
37 -1.19974051 0.00000000 0.00000000 -3.09354819 -0.32487062
|
|
38 -3.17769623 0.00000000 0.00000000 -9.23584308 -0.92065665
|
|
39 -1.36862902 0.00000000 0.00000000 -3.64984827 -0.40571908
|
|
40 0.00000000 0.25210274 -0.09631977 0.00000000 0.00000000
|
|
41 0.00000000 -0.09631977 -0.25210274 0.00000000 0.00000000
|
|
42 -0.00734800 0.00000000 0.00000000 0.08053295 -0.36532789
|
|
43 0.00000000 -1.78109726 0.68049587 0.00000000 0.00000000
|
|
44 0.00000000 0.68049587 1.78109726 0.00000000 0.00000000
|
|
45 -0.07235430 0.00000000 0.00000000 -0.54064319 2.71681333
|
|
46 0.00000000 0.11811419 -0.04512736 0.00000000 0.00000000
|
|
47 0.00000000 -0.04512736 -0.11811419 0.00000000 0.00000000
|
|
48 -0.00335383 0.00000000 0.00000000 0.03208686 -0.13275094
|
|
49 -0.16213551 0.00000000 0.00000000 -0.56971803 -0.06964804
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 -0.00973038 0.00371764 0.00000000 0.00000000
|
|
52 -0.16213551 0.00000000 0.00000000 -0.56971803 -0.06964804
|
|
53 0.00000000 0.00371764 0.00973038 0.00000000 0.00000000
|
|
54 -0.20794588 0.00000000 0.00000000 -0.56025522 0.00313674
|
|
55 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00802302 -0.00306532 0.00000000 0.00000000
|
|
58 0.28730784 0.00000000 0.00000000 0.91671011 0.11917406
|
|
59 0.00000000 -0.00306532 -0.00802302 0.00000000 0.00000000
|
|
60 0.32236969 0.00000000 0.00000000 0.91033994 0.05602829
|
|
61 0.00000000 1.01393543 -0.38738978 0.00000000 0.00000000
|
|
62 0.00000000 -0.17324598 -0.45344571 0.00000000 0.00000000
|
|
63 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
|
|
64 0.00000000 0.45344571 -0.17324598 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.45119992 -0.17238794 0.00000000 0.00000000
|
|
67 0.00000000 -0.38738978 -1.01393543 0.00000000 0.00000000
|
|
68 0.03035539 0.00000000 0.00000000 0.13498300 -0.70852656
|
|
69 0.00000000 -0.17238794 -0.45119992 0.00000000 0.00000000
|
|
70 0.05204989 0.00000000 0.00000000 0.30622532 -1.56488532
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.03842845 54.60573451 53.85010247
|
|
2 0.00000000 0.00000000 0.04356881 -26.53243293 -26.01496523
|
|
3 0.00000000 0.00000000 -0.02742999 -32.05945106 -31.93212445
|
|
4 0.00000000 0.00000000 0.09658857 -15.42208896 -15.02436167
|
|
5 0.06520079 0.33883426 0.00000000 0.00000000 0.00000000
|
|
6 -0.33883426 0.06520079 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.64369642 0.05020138 -0.01005718
|
|
8 -0.40939088 -2.12751478 0.00000000 0.00000000 0.00000000
|
|
9 2.12751478 -0.40939088 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -3.71527774 -0.17817155 0.02726911
|
|
11 0.03311943 0.17211444 0.00000000 0.00000000 0.00000000
|
|
12 -0.17211444 0.03311943 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.37940935 0.03148591 0.00610240
|
|
14 0.00000000 0.00000000 0.01822197 3.55654090 3.46875389
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00190663 -0.00990836 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.01822197 3.55654090 3.46875389
|
|
18 0.00990836 -0.00190663 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.06882246 3.53328566 3.49080023
|
|
20 0.00000000 0.00000000 -0.02863600 3.25929661 3.30642459
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00160276 0.00832921 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.02863600 3.25929661 3.30642459
|
|
24 -0.00832921 0.00160276 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.04843686 3.29262860 3.27623435
|
|
26 0.22647246 1.17692781 0.00000000 0.00000000 0.00000000
|
|
27 -0.52633812 0.10128156 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 0.88847202 0.02881163 0.00145553
|
|
29 0.10128156 0.52633812 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.10173519 0.52869551 0.00000000 0.00000000 0.00000000
|
|
32 -1.17692781 0.22647246 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 0.88847202 0.02881163 0.00145553
|
|
34 -0.52869551 0.10173519 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.00906592 0.07969782 -0.01281403
|
|
36 0.00000000 0.00000000 -0.51767882 52.98461689 -55.44935084
|
|
37 0.00000000 0.00000000 0.08141618 -25.74863759 26.79137549
|
|
38 0.00000000 0.00000000 0.42852706 -31.09751487 32.87021968
|
|
39 0.00000000 0.00000000 0.05178984 -14.96986509 15.47623760
|
|
40 -0.25204619 -1.30982890 0.00000000 0.00000000 0.00000000
|
|
41 1.30982890 -0.25204619 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.43603272 -0.05051819 -0.00854875
|
|
43 1.67011228 8.67920798 0.00000000 0.00000000 0.00000000
|
|
44 -8.67920798 1.67011228 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -9.04115806 0.17904021 0.02189304
|
|
46 -0.12432214 -0.64607497 0.00000000 0.00000000 0.00000000
|
|
47 0.64607497 -0.12432214 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.75023956 -0.03131895 0.00704008
|
|
49 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00053488 -0.00277965 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00872380 3.45193074 -3.57268976
|
|
53 0.00277965 -0.00053488 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.06435662 3.42799803 -3.59406300
|
|
55 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00044408 0.00230780 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.02555843 3.15943093 -3.40149971
|
|
59 -0.00230780 0.00044408 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.07409271 3.19366559 -3.37229712
|
|
61 -0.93598358 -4.86410182 0.00000000 0.00000000 0.00000000
|
|
62 2.17529247 -0.41858458 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
|
|
64 -0.41858458 -2.17529247 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.41870664 -2.17592678 0.00000000 0.00000000 0.00000000
|
|
67 4.86410182 -0.93598358 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.23255811 -0.02878037 0.00232890
|
|
69 2.17592678 -0.41870664 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 5.00485222 -0.08010348 -0.01040356
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49990133
|
|
2 0.04833860
|
|
3 0.25340484
|
|
4 0.35882865
|
|
5 0.42618244
|
|
6 0.47240279
|
|
7 0.47240279
|
|
8 0.55070073
|
|
9 0.55070073
|
|
10 0.67630781
|
|
11 1.11401742
|
|
12 1.22850347
|
|
13 1.80695424
|
|
14 1.81686941
|
|
15 1.81686941
|
|
16 1.90205195
|
|
17 1.90205195
|
|
18 1.93613111
|
|
19 2.06805803
|
|
20 2.06805803
|
|
21 2.07014605
|
|
22 2.07014605
|
|
23 2.09485747
|
|
24 2.11277708
|
|
25 2.11277708
|
|
26 2.11497681
|
|
27 2.11497681
|
|
28 2.23987370
|
|
29 3.04883045
|
|
30 3.15176247
|
|
31 4.42358485
|
|
32 4.42358485
|
|
33 4.46553926
|
|
34 4.48935923
|
|
35 4.48935923
|
|
36 4.58440814
|
|
37 6.05484544
|
|
38 6.05484544
|
|
39 6.05484628
|
|
40 6.05484628
|
|
41 6.05492981
|
|
42 6.05492981
|
|
43 6.05750011
|
|
44 6.08650014
|
|
45 6.08650014
|
|
46 6.08650492
|
|
47 6.08650492
|
|
48 6.08657189
|
|
49 6.08657189
|
|
50 6.08912531
|
|
51 8.12061837
|
|
52 8.12061837
|
|
53 8.12076277
|
|
54 8.12076277
|
|
55 8.12582416
|
|
56 8.16470036
|
|
57 8.16470036
|
|
58 8.16516675
|
|
59 8.16516675
|
|
60 8.18786559
|
|
61 9.63481833
|
|
62 9.69844758
|
|
63 9.69844758
|
|
64 9.71275371
|
|
65 9.72929485
|
|
66 9.74623592
|
|
67 9.74623592
|
|
68 9.78460456
|
|
69 22.26254714
|
|
70 22.66429222
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49990133
|
|
2 0.04833860
|
|
3 0.25340484
|
|
4 0.35882865
|
|
5 0.42618244
|
|
6 0.47240279
|
|
7 0.47240279
|
|
8 0.55070073
|
|
9 0.55070073
|
|
10 0.67630781
|
|
11 1.11401742
|
|
12 1.22850347
|
|
13 1.80695424
|
|
14 1.81686941
|
|
15 1.81686941
|
|
16 1.90205195
|
|
17 1.90205195
|
|
18 1.93613111
|
|
19 2.06805803
|
|
20 2.06805803
|
|
21 2.07014605
|
|
22 2.07014605
|
|
23 2.09485747
|
|
24 2.11277708
|
|
25 2.11277708
|
|
26 2.11497681
|
|
27 2.11497681
|
|
28 2.23987370
|
|
29 3.04883045
|
|
30 3.15176247
|
|
31 4.42358485
|
|
32 4.42358485
|
|
33 4.46553926
|
|
34 4.48935923
|
|
35 4.48935923
|
|
36 4.58440814
|
|
37 6.05484544
|
|
38 6.05484544
|
|
39 6.05484628
|
|
40 6.05484628
|
|
41 6.05492981
|
|
42 6.05492981
|
|
43 6.05750011
|
|
44 6.08650014
|
|
45 6.08650014
|
|
46 6.08650492
|
|
47 6.08650492
|
|
48 6.08657189
|
|
49 6.08657189
|
|
50 6.08912531
|
|
51 8.12061837
|
|
52 8.12061837
|
|
53 8.12076277
|
|
54 8.12076277
|
|
55 8.12582416
|
|
56 8.16470036
|
|
57 8.16470036
|
|
58 8.16516675
|
|
59 8.16516675
|
|
60 8.18786559
|
|
61 9.63481833
|
|
62 9.69844758
|
|
63 9.69844758
|
|
64 9.71275371
|
|
65 9.72929485
|
|
66 9.74623592
|
|
67 9.74623592
|
|
68 9.78460456
|
|
69 22.26254714
|
|
70 22.66429222
|
|
|
|
Total CPU time for UHF = 1.870 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.432 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.363872 | 9.901452 |
|
|
| 2 | 0.365395 | 9.942917 |
|
|
| 3 | 0.475517 | 12.939484 |
|
|
| 4 | 0.479832 | 13.056884 |
|
|
| 5 | 0.586073 | 15.947855 |
|
|
| 6 | 0.592637 | 16.126464 |
|
|
| 7 | 0.592637 | 16.126464 |
|
|
| 8 | 0.603380 | 16.418797 |
|
|
| 9 | 0.603633 | 16.425681 |
|
|
| 10 | 0.603633 | 16.425681 |
|
|
| 11 | 0.701369 | 19.085231 |
|
|
| 12 | 0.702089 | 19.104827 |
|
|
| 13 | 0.872653 | 23.746102 |
|
|
| 14 | 0.872653 | 23.746102 |
|
|
| 15 | 0.873318 | 23.764185 |
|
|
| 16 | 0.873318 | 23.764185 |
|
|
| 17 | 0.932313 | 25.369542 |
|
|
| 18 | 0.935842 | 25.465551 |
|
|
| 19 | 1.220193 | 33.203135 |
|
|
| 20 | 1.221029 | 33.225884 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
Transition dipole moment (au)
|
|
---------------------------------------------------------------
|
|
# X Y Z dip. str. osc. str.
|
|
---------------------------------------------------------------
|
|
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 -0.000000 0.000000 -0.631664 0.398999 0.097195
|
|
3 0.000000 0.000000 0.430159 0.185037 0.058659
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 1.110592 1.233414 0.481914
|
|
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
9 -0.590421 1.200706 -0.000000 1.790292 0.720453
|
|
10 -1.200706 -0.590421 0.000000 1.790292 0.720453
|
|
11 0.000000 0.000000 0.111639 0.012463 0.005828
|
|
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.006486 0.004802 0.000000 0.000065 0.000038
|
|
14 -0.004802 0.006486 0.000000 0.000065 0.000038
|
|
15 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
16 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
17 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
18 -0.000000 -0.000000 0.225367 0.050790 0.031688
|
|
19 -0.000000 0.000000 0.000504 0.000000 0.000000
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.901452 eV f = 0.0000 <S**2> = 0.2430
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.691634
|
|
1A -> 3A = -0.110516
|
|
1B -> 2B = 0.691634
|
|
1B -> 3B = -0.110516
|
|
|
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-------------------------------------------------------------
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Excitation n. 2: 9.942917 eV f = 0.0972 <S**2> = 0.2647
|
|
-------------------------------------------------------------
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1A -> 2A = -0.693206
|
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1A -> 5A = 0.117384
|
|
1B -> 2B = -0.693206
|
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1B -> 5B = 0.117384
|
|
|
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-------------------------------------------------------------
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Excitation n. 3: 12.939484 eV f = 0.0587 <S**2> = 0.9798
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-------------------------------------------------------------
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1A -> 3A = -0.693904
|
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1A -> 5A = -0.106006
|
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1B -> 3B = 0.693904
|
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1B -> 5B = -0.106006
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|
|
|
-------------------------------------------------------------
|
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Excitation n. 4: 13.056884 eV f = 0.0000 <S**2> = 0.9809
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|
-------------------------------------------------------------
|
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1A -> 2A = -0.101677
|
|
1A -> 3A = 0.692741
|
|
1B -> 2B = 0.101677
|
|
1B -> 3B = 0.692741
|
|
|
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-------------------------------------------------------------
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Excitation n. 5: 15.947855 eV f = 0.4819 <S**2> = 0.9445
|
|
-------------------------------------------------------------
|
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1A -> 2A = -0.115615
|
|
1A -> 4A = -0.255286
|
|
1A -> 5A = -0.611830
|
|
1A -> 10A = 0.193885
|
|
1B -> 2B = -0.115615
|
|
1B -> 4B = 0.255286
|
|
1B -> 5B = -0.611830
|
|
1B -> 10B = -0.193885
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 6: 16.126464 eV f = 0.0000 <S**2> = 1.0125
|
|
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|
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1A -> 6A = 0.675548
|
|
1A -> 7A = 0.149134
|
|
1A -> 9A = -0.114889
|
|
1B -> 6B = -0.691795
|
|
1B -> 8B = 0.141067
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.126464 eV f = 0.0000 <S**2> = 1.0125
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.149134
|
|
1A -> 7A = -0.675548
|
|
1A -> 8A = -0.114889
|
|
1B -> 7B = -0.691795
|
|
1B -> 9B = -0.141067
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.418797 eV f = 0.0000 <S**2> = 0.8700
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.277877
|
|
1A -> 5A = -0.609405
|
|
1A -> 10A = 0.196635
|
|
1B -> 4B = -0.277877
|
|
1B -> 5B = 0.609405
|
|
1B -> 10B = 0.196635
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.425681 eV f = 0.7205 <S**2> = 0.9903
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.653896
|
|
1A -> 7A = 0.217448
|
|
1A -> 9A = 0.153836
|
|
1B -> 6B = -0.589046
|
|
1B -> 7B = -0.357615
|
|
1B -> 8B = 0.124305
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.425681 eV f = 0.7205 <S**2> = 0.9903
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.217448
|
|
1A -> 7A = 0.653896
|
|
1A -> 8A = 0.153836
|
|
1B -> 6B = 0.357615
|
|
1B -> 7B = -0.589046
|
|
1B -> 9B = -0.124305
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.085231 eV f = 0.0058 <S**2> = 0.8844
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.656771
|
|
1A -> 5A = -0.254960
|
|
1B -> 4B = -0.656771
|
|
1B -> 5B = -0.254960
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.104827 eV f = 0.0000 <S**2> = 0.8854
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.647127
|
|
1A -> 5A = -0.278644
|
|
1B -> 4B = 0.647127
|
|
1B -> 5B = 0.278644
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.746102 eV f = 0.0000 <S**2> = 1.0095
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.135948
|
|
1A -> 8A = -0.686809
|
|
1B -> 6B = 0.102911
|
|
1B -> 7B = -0.115941
|
|
1B -> 8B = 0.502212
|
|
1B -> 9B = 0.472857
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.746102 eV f = 0.0000 <S**2> = 1.0095
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.135948
|
|
1A -> 9A = 0.686809
|
|
1B -> 6B = 0.115941
|
|
1B -> 7B = 0.102911
|
|
1B -> 8B = 0.472857
|
|
1B -> 9B = -0.502212
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.764185 eV f = 0.0000 <S**2> = 0.9877
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.128314
|
|
1A -> 8A = 0.692045
|
|
1B -> 7B = -0.111415
|
|
1B -> 8B = 0.477384
|
|
1B -> 9B = 0.501722
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.764185 eV f = 0.0000 <S**2> = 0.9877
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.128314
|
|
1A -> 9A = 0.692045
|
|
1B -> 6B = -0.111415
|
|
1B -> 8B = -0.501722
|
|
1B -> 9B = 0.477384
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.369542 eV f = 0.0000 <S**2> = 1.0439
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.188911
|
|
1A -> 10A = -0.675959
|
|
1B -> 5B = 0.188911
|
|
1B -> 10B = -0.675959
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.465551 eV f = 0.0317 <S**2> = 0.9408
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.187307
|
|
1A -> 10A = 0.676809
|
|
1B -> 5B = 0.187307
|
|
1B -> 10B = -0.676809
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.203135 eV f = 0.0000 <S**2> = 1.0140
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.688148
|
|
1A -> 12A = -0.145224
|
|
1B -> 11B = 0.688148
|
|
1B -> 12B = -0.145224
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.225884 eV f = 0.0000 <S**2> = 0.9872
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.686760
|
|
1A -> 12A = -0.151719
|
|
1B -> 11B = -0.686760
|
|
1B -> 12B = 0.151719
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.116264
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 19.912 seconds
|
|
|