2616 lines
186 KiB
Plaintext
2616 lines
186 KiB
Plaintext
210 significant shell pairs computed in 0.000185 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.362948 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 4.4408563948
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------------------
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Nuclear repulsion energy = 0.2251817918
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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 = 1.177 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 | -0.8667703314 | -0.4421812077 | 1.000000 |
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| 2 | -0.9030237176 | -0.4225352424 | 0.047543 |
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| 3 | -0.9343178790 | -0.4585039803 | 0.061681 |
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| 4 | -0.9712148551 | -0.5200498695 | 0.053826 |
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| 5 | -0.9922871141 | -0.5695180162 | 0.032123 |
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| 6 | -0.9991015804 | -0.5966145021 | 0.015696 |
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| 7 | -1.0007589137 | -0.6096126001 | 0.007120 |
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| 8 | -1.0011182913 | -0.6156396520 | 0.003158 |
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| 9 | -1.0011928964 | -0.6184056722 | 0.001396 |
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| 10 | -1.0012081304 | -0.6196680952 | 0.000618 |
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| 11 | -1.0012112216 | -0.6202419617 | 0.000274 |
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| 12 | -1.0012118474 | -0.6205020414 | 0.000122 |
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| 13 | -1.0012119740 | -0.6206196494 | 0.000055 |
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| 14 | -1.0012119996 | -0.6206727461 | 0.000025 |
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| 15 | -1.0012120047 | -0.6206966901 | 0.000011 |
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| 16 | -1.0012120058 | -0.6207074787 | 0.000005 |
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| 17 | -1.0012120060 | -0.6207123370 | 0.000002 |
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| 18 | -1.0012120060 | -0.6207145238 | 0.000001 |
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| 19 | -1.0012120060 | -0.6207155078 | 0.000000 |
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| 20 | -1.0012120060 | -0.6207159505 | 0.000000 |
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| 21 | -1.0012120060 | -0.6207161496 | 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: -1.4536602468 au
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One-electron a energy: -0.7268301234 au
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One-electron b energy: -0.7268301234 au
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Kinetic energy: 0.9907395775 au
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Kinetic a energy: 0.4953697888 au
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Kinetic b energy: 0.4953697888 au
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Potential energy: -2.4443998243 au
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Potential a energy: -1.2221999121 au
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Potential b energy: -1.2221999121 au
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-------------------------------------------------
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Two-electron energy: 0.2272664490 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.2272664490 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8479825986 au
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Hartree aa energy: 0.3103580748 au
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Hartree ab energy: 0.2272664490 au
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Hartree bb energy: 0.3103580748 au
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Exchange energy: -0.6207161496 au
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Exchange a energy: -0.3103580748 au
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Exchange b energy: -0.3103580748 au
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-------------------------------------------------
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Electronic energy: -1.2263937978 au
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Nuclear repulsion: 0.2251817918 au
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UHF energy: -1.0012120060 au
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-------------------------------------------------
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UHF HOMO a energy: -13.593819 eV
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UHF LUMO a energy: 1.448535 eV
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UHF HOMOa-LUMOa gap: 15.042354 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.593819 eV
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UHF LUMO b energy: 1.448535 eV
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UHF HOMOb-LUMOb gap : 15.042354 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.204563
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<S**2> (exact) : 0.000000
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<S**2> : 0.965024
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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 0.04362899 -0.73767188 -0.01444502 -0.00088850 0.00000000
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2 -0.00402131 -0.02123030 0.01085820 -0.37132752 0.00000000
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3 -0.01334761 0.77678196 -0.11393313 3.06498620 0.00000000
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4 -0.00655310 -0.91916066 -0.31185391 -2.04378276 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.37190509
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.05285165
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7 0.00040375 -0.00354882 -0.05540970 0.06740291 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -1.35485302
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.19253897
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10 0.00046157 0.01388206 0.20729745 -0.24181782 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.69585178
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.09888791
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13 0.00357725 -0.00454941 -0.14073155 0.14459012 0.00000000
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14 0.00021457 -0.00877584 0.00123706 -0.02591523 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 -0.00288366
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17 0.00021457 -0.00877584 0.00123706 -0.02591523 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00040980
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19 0.00015994 -0.00839384 0.00296215 -0.02431866 0.00000000
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20 0.00010831 -0.07716765 0.01814441 -0.32691076 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 0.01515498
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23 0.00010831 -0.07716765 0.01814441 -0.32691076 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00215368
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25 0.00138574 -0.07849722 0.00380657 -0.33064285 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.54350067
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.03454153
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28 0.00007231 -0.00237686 -0.03732213 0.04420625 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.24306089
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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 0.24424946
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.07723720
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33 0.00007231 -0.00237686 -0.03732213 0.04420625 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.03471044
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35 0.00023666 -0.00544746 -0.08189919 0.09768256 0.00000000
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36 1.00608640 0.15136541 0.10025427 -0.07389975 0.00000000
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37 -0.00569423 0.00062646 0.25523879 0.01568372 0.00000000
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38 -0.00601045 0.04234727 -2.68344140 -0.14023725 0.00000000
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39 -0.00208466 0.12744979 2.17479661 0.48620441 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.62530789
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.08886288
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42 -0.00063112 0.00405572 0.04326460 -0.09881455 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 -2.25771781
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44 0.00000000 0.00000000 0.00000000 0.00000000 -0.32084562
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45 0.00227136 -0.00708563 -0.15158067 0.36132532 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 1.26937246
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.18039128
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48 -0.00202475 0.01599068 0.10756431 -0.25020364 0.00000000
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|
49 0.00075005 -0.00038382 0.02434472 0.00080129 0.00000000
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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 0.00151696
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52 0.00075005 -0.00038382 0.02434472 0.00080129 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00021558
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54 0.00065548 -0.00078522 0.02321282 -0.00125872 0.00000000
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55 0.00051534 -0.00403304 0.27965773 0.00601044 0.00000000
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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 -0.00840774
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58 0.00051534 -0.00403304 0.27965773 0.00601044 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119483
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60 0.00101322 -0.00265317 0.28147538 0.02534044 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.91029510
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.05785270
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63 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.40709634
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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 0.40778086
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.12936258
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68 -0.00037132 0.00183785 0.02816292 -0.06521743 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.05794998
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70 -0.00090059 0.00465870 0.06214199 -0.14449874 0.00000000
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6 7 8 9 10
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1 0.00000000 0.13649913 0.00000000 0.00000000 -0.19808083
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2 0.00000000 -0.08750032 0.00000000 0.00000000 -0.06494932
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3 0.00000000 0.57788509 0.00000000 0.00000000 0.65489055
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4 0.00000000 -0.26867502 0.00000000 0.00000000 -0.73577338
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5 -0.05285165 0.00000000 0.68730334 0.07941906 0.00000000
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6 0.37190509 0.00000000 -0.07941906 0.68730334 0.00000000
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|
7 0.00000000 -0.36876255 0.00000000 0.00000000 -0.68169266
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8 0.19253897 0.00000000 -2.50287029 -0.28921087 0.00000000
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9 -1.35485302 0.00000000 0.28921087 -2.50287029 0.00000000
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10 0.00000000 1.33431236 0.00000000 0.00000000 2.49332140
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11 -0.09888791 0.00000000 1.36976324 0.15827844 0.00000000
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12 0.69585178 0.00000000 -0.15827844 1.36976324 0.00000000
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|
13 0.00000000 -0.75550632 0.00000000 0.00000000 -1.54140720
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14 0.00000000 -0.00214088 0.00000000 0.00000000 -0.00395162
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
16 0.00040980 0.00000000 0.00212106 0.00024509 0.00000000
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|
17 0.00000000 -0.00214088 0.00000000 0.00000000 -0.00395162
|
|
18 -0.00288366 0.00000000 -0.00024509 0.00212106 0.00000000
|
|
19 0.00000000 -0.00687722 0.00000000 0.00000000 -0.00898893
|
|
20 0.00000000 -0.06999860 0.00000000 0.00000000 -0.07376568
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00215368 0.00000000 -0.01110933 -0.00128370 0.00000000
|
|
23 0.00000000 -0.06999860 0.00000000 0.00000000 -0.07376568
|
|
24 0.01515498 0.00000000 0.00128370 -0.01110933 0.00000000
|
|
25 0.00000000 -0.06000627 0.00000000 0.00000000 -0.03122989
|
|
26 -0.07723720 0.00000000 1.00144531 0.11571869 0.00000000
|
|
27 0.24306089 0.00000000 -0.05175097 0.44785996 0.00000000
|
|
28 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
|
|
29 -0.03454153 0.00000000 0.44785996 0.05175097 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.03471044 0.00000000 0.44707213 0.05165994 0.00000000
|
|
32 0.54350067 0.00000000 -0.11571869 1.00144531 0.00000000
|
|
33 0.00000000 -0.24255359 0.00000000 0.00000000 -0.43807183
|
|
34 0.24424946 0.00000000 -0.05165994 0.44707213 0.00000000
|
|
35 0.00000000 -0.53763414 0.00000000 0.00000000 -0.98277497
|
|
36 0.00000000 0.07554069 0.00000000 0.00000000 0.28967219
|
|
37 0.00000000 -0.02863763 0.00000000 0.00000000 0.10160016
|
|
38 0.00000000 0.25630825 0.00000000 0.00000000 -0.84601235
|
|
39 0.00000000 -0.16739220 0.00000000 0.00000000 0.75756247
|
|
40 -0.08886288 0.00000000 -0.34848615 -0.04026816 0.00000000
|
|
41 0.62530789 0.00000000 0.04026816 -0.34848615 0.00000000
|
|
42 0.00000000 0.43820418 0.00000000 0.00000000 -0.56170386
|
|
43 0.32084562 0.00000000 1.25584320 0.14511479 0.00000000
|
|
44 -2.25771781 0.00000000 -0.14511479 1.25584320 0.00000000
|
|
45 0.00000000 -1.56983735 0.00000000 0.00000000 2.03916601
|
|
46 -0.18039128 0.00000000 -0.76333061 -0.08820414 0.00000000
|
|
47 1.26937246 0.00000000 0.08820414 -0.76333061 0.00000000
|
|
48 0.00000000 0.96806351 0.00000000 0.00000000 -1.34301540
|
|
49 0.00000000 0.00020810 0.00000000 0.00000000 0.00548525
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00021558 0.00000000 0.00394178 0.00045548 0.00000000
|
|
52 0.00000000 0.00020810 0.00000000 0.00000000 0.00548525
|
|
53 0.00151696 0.00000000 -0.00045548 0.00394178 0.00000000
|
|
54 0.00000000 -0.00545898 0.00000000 0.00000000 0.01103537
|
|
55 0.00000000 -0.03518054 0.00000000 0.00000000 0.10141471
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00119483 0.00000000 -0.02144107 -0.00247755 0.00000000
|
|
58 0.00000000 -0.03518054 0.00000000 0.00000000 0.10141471
|
|
59 -0.00840774 0.00000000 0.00247755 -0.02144107 0.00000000
|
|
60 0.00000000 -0.01821790 0.00000000 0.00000000 0.04806011
|
|
61 -0.12936258 0.00000000 -0.50549501 -0.05841080 0.00000000
|
|
62 0.40709634 0.00000000 0.02612210 -0.22606424 0.00000000
|
|
63 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
|
|
64 -0.05785270 0.00000000 -0.22606424 -0.02612210 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.05794998 0.00000000 -0.22446949 -0.02593783 0.00000000
|
|
67 0.91029510 0.00000000 0.05841080 -0.50549501 0.00000000
|
|
68 0.00000000 0.28603819 0.00000000 0.00000000 -0.35880138
|
|
69 0.40778086 0.00000000 0.02593783 -0.22446949 0.00000000
|
|
70 0.00000000 0.63546373 0.00000000 0.00000000 -0.80596292
|
|
11 12 13 14 15
|
|
1 1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
|
|
2 0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
|
|
3 -2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
|
|
4 0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.44748739 -0.55808558 -1.77808937
|
|
6 0.00000000 0.00000000 0.55808558 0.44748739 -0.96856814
|
|
7 0.21698403 0.08694724 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -1.68921888 2.10671569 6.71651741
|
|
9 0.00000000 0.00000000 -2.10671569 -1.68921888 3.65864896
|
|
10 -0.79447685 -0.32392906 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.26345765 -0.32857220 -1.25509498
|
|
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26 27 28 29 30
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31 32 33 34 35
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70 0.00000000 0.00000000 3.50002566 0.13012120 -0.00213121
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.00608640 0.15136541 0.10025427 0.07389975 0.00000000
|
|
2 -0.00569423 0.00062646 0.25523879 -0.01568372 0.00000000
|
|
3 -0.00601045 0.04234727 -2.68344140 0.14023725 0.00000000
|
|
4 -0.00208466 0.12744979 2.17479661 -0.48620441 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.63116793
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02310014
|
|
7 0.00063112 -0.00405572 -0.04326460 -0.09881455 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -2.27887588
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.08340466
|
|
10 -0.00227136 0.00708563 0.15158067 0.36132532 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 1.28126831
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04689319
|
|
13 0.00202475 -0.01599068 -0.10756431 -0.25020364 0.00000000
|
|
14 0.00075005 -0.00038382 0.02434472 -0.00080129 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00153118
|
|
17 0.00075005 -0.00038382 0.02434472 -0.00080129 0.00000000
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00005604
|
|
19 0.00065548 -0.00078522 0.02321282 0.00125872 0.00000000
|
|
20 0.00051534 -0.00403304 0.27965773 -0.00601044 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00848653
|
|
23 0.00051534 -0.00403304 0.27965773 -0.00601044 0.00000000
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00031060
|
|
25 0.00101322 -0.00265317 0.28147538 -0.02534044 0.00000000
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.91882587
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01503896
|
|
28 0.00037132 -0.00183785 -0.02816292 -0.06521743 0.00000000
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.41091142
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.41160235
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03362814
|
|
33 0.00037132 -0.00183785 -0.02816292 -0.06521743 0.00000000
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01506425
|
|
35 0.00090059 -0.00465870 -0.06214199 -0.14449874 0.00000000
|
|
36 0.04362899 -0.73767188 -0.01444502 0.00088850 0.00000000
|
|
37 -0.00402131 -0.02123030 0.01085820 0.37132752 0.00000000
|
|
38 -0.01334761 0.77678196 -0.11393313 -3.06498620 0.00000000
|
|
39 -0.00655310 -0.91916066 -0.31185391 2.04378276 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.37539038
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.01373893
|
|
42 -0.00040375 0.00354882 0.05540970 0.06740291 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.36754995
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.05005101
|
|
45 -0.00046157 -0.01388206 -0.20729745 -0.24181782 0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.70237291
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.02570617
|
|
48 -0.00357725 0.00454941 0.14073155 0.14459012 0.00000000
|
|
49 0.00021457 -0.00877584 0.00123706 0.02591523 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00291068
|
|
52 0.00021457 -0.00877584 0.00123706 0.02591523 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010653
|
|
54 0.00015994 -0.00839384 0.00296215 0.02431866 0.00000000
|
|
55 0.00010831 -0.07716765 0.01814441 0.32691076 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01529700
|
|
58 0.00010831 -0.07716765 0.01814441 0.32691076 0.00000000
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00055986
|
|
60 0.00138574 -0.07849722 0.00380657 0.33064285 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.54859406
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.00897916
|
|
63 -0.00007231 0.00237686 0.03732213 0.04420625 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.24533872
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.24653843
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.02007801
|
|
68 -0.00007231 0.00237686 0.03732213 0.04420625 0.00000000
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.00902307
|
|
70 -0.00023666 0.00544746 0.08189919 0.09768256 0.00000000
|
|
6 7 8 9 10
|
|
1 0.00000000 0.07554069 0.00000000 0.00000000 -0.28967219
|
|
2 0.00000000 -0.02863763 0.00000000 0.00000000 -0.10160016
|
|
3 0.00000000 0.25630825 0.00000000 0.00000000 0.84601235
|
|
4 0.00000000 -0.16739220 0.00000000 0.00000000 -0.75756247
|
|
5 0.02310014 0.00000000 -0.13935627 -0.32193780 0.00000000
|
|
6 0.63116793 0.00000000 -0.32193780 0.13935627 0.00000000
|
|
7 0.00000000 -0.43820418 0.00000000 0.00000000 -0.56170386
|
|
8 -0.08340466 0.00000000 0.50219967 1.16017065 0.00000000
|
|
9 -2.27887588 0.00000000 1.16017065 -0.50219967 0.00000000
|
|
10 0.00000000 1.56983735 0.00000000 0.00000000 2.03916601
|
|
11 0.04689319 0.00000000 -0.30524860 -0.70517862 0.00000000
|
|
12 1.28126831 0.00000000 -0.70517862 0.30524860 0.00000000
|
|
13 0.00000000 -0.96806351 0.00000000 0.00000000 -1.34301540
|
|
14 0.00000000 0.00020810 0.00000000 0.00000000 -0.00548525
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00005604 0.00000000 -0.00157628 -0.00364148 0.00000000
|
|
17 0.00000000 0.00020810 0.00000000 0.00000000 -0.00548525
|
|
18 -0.00153118 0.00000000 -0.00364148 0.00157628 0.00000000
|
|
19 0.00000000 -0.00545898 0.00000000 0.00000000 -0.01103537
|
|
20 0.00000000 -0.03518054 0.00000000 0.00000000 -0.10141471
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00031060 0.00000000 0.00857408 0.01980765 0.00000000
|
|
23 0.00000000 -0.03518054 0.00000000 0.00000000 -0.10141471
|
|
24 0.00848653 0.00000000 0.01980765 -0.00857408 0.00000000
|
|
25 0.00000000 -0.01821790 0.00000000 0.00000000 -0.04806011
|
|
26 0.03362814 0.00000000 -0.20214261 -0.46698543 0.00000000
|
|
27 0.41091142 0.00000000 -0.20884223 0.09040092 0.00000000
|
|
28 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
|
|
29 0.01503896 0.00000000 -0.09040092 -0.20884223 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.01506425 0.00000000 -0.08976320 -0.20736897 0.00000000
|
|
32 0.91882587 0.00000000 -0.46698543 0.20214261 0.00000000
|
|
33 0.00000000 -0.28603819 0.00000000 0.00000000 -0.35880138
|
|
34 0.41160235 0.00000000 -0.20736897 0.08976320 0.00000000
|
|
35 0.00000000 -0.63546373 0.00000000 0.00000000 -0.80596292
|
|
36 0.00000000 0.13649913 0.00000000 0.00000000 0.19808083
|
|
37 0.00000000 -0.08750032 0.00000000 0.00000000 0.06494932
|
|
38 0.00000000 0.57788509 0.00000000 0.00000000 -0.65489055
|
|
39 0.00000000 -0.26867502 0.00000000 0.00000000 0.73577338
|
|
40 0.01373893 0.00000000 0.27484602 0.63494325 0.00000000
|
|
41 0.37539038 0.00000000 0.63494325 -0.27484602 0.00000000
|
|
42 0.00000000 0.36876255 0.00000000 0.00000000 -0.68169266
|
|
43 -0.05005101 0.00000000 -1.00087386 -2.31219682 0.00000000
|
|
44 -1.36754995 0.00000000 -2.31219682 1.00087386 0.00000000
|
|
45 0.00000000 -1.33431236 0.00000000 0.00000000 2.49332140
|
|
46 0.02570617 0.00000000 0.54775520 1.26541205 0.00000000
|
|
47 0.70237291 0.00000000 1.26541205 -0.54775520 0.00000000
|
|
48 0.00000000 0.75550632 0.00000000 0.00000000 -1.54140720
|
|
49 0.00000000 -0.00214088 0.00000000 0.00000000 0.00395162
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00010653 0.00000000 -0.00084819 -0.00195947 0.00000000
|
|
52 0.00000000 -0.00214088 0.00000000 0.00000000 0.00395162
|
|
53 0.00291068 0.00000000 -0.00195947 0.00084819 0.00000000
|
|
54 0.00000000 -0.00687722 0.00000000 0.00000000 0.00898893
|
|
55 0.00000000 -0.06999860 0.00000000 0.00000000 0.07376568
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00055986 0.00000000 0.00444252 0.01026300 0.00000000
|
|
58 0.00000000 -0.06999860 0.00000000 0.00000000 0.07376568
|
|
59 -0.01529700 0.00000000 0.01026300 -0.00444252 0.00000000
|
|
60 0.00000000 -0.06000627 0.00000000 0.00000000 0.03122989
|
|
61 0.02007801 0.00000000 0.40046839 0.92515328 0.00000000
|
|
62 0.24533872 0.00000000 0.41374112 -0.17909491 0.00000000
|
|
63 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
|
|
64 0.00897916 0.00000000 0.17909491 0.41374112 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00902307 0.00000000 0.17877986 0.41301331 0.00000000
|
|
67 0.54859406 0.00000000 0.92515328 -0.40046839 0.00000000
|
|
68 0.00000000 0.24255359 0.00000000 0.00000000 -0.43807183
|
|
69 0.24653843 0.00000000 0.41301331 -0.17877986 0.00000000
|
|
70 0.00000000 0.53763414 0.00000000 0.00000000 -0.98277497
|
|
11 12 13 14 15
|
|
1 -2.63172889 1.05868069 0.00000000 0.00000000 0.00000000
|
|
2 -1.21645560 0.56303120 0.00000000 0.00000000 0.00000000
|
|
3 6.16952036 -2.71797809 0.00000000 0.00000000 0.00000000
|
|
4 -0.61733712 0.43415635 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 1.96144021 0.51142826 0.46887971
|
|
6 0.00000000 0.00000000 0.51142826 -1.96144021 0.71373475
|
|
7 -0.06979098 -0.22561059 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 -7.44773888 -1.94193231 -1.78153055
|
|
9 0.00000000 0.00000000 -1.94193231 7.44773888 -2.71186883
|
|
10 0.25360170 0.83167984 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 1.39400199 0.36347374 0.37639502
|
|
12 0.00000000 0.00000000 0.36347374 -1.39400199 0.57295336
|
|
13 -0.05088134 -0.28612760 0.00000000 0.00000000 0.00000000
|
|
14 -0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.01480825 -0.00386112 0.02489006
|
|
17 -0.05186876 0.02750535 0.00000000 0.00000000 0.00000000
|
|
18 0.00000000 0.00000000 -0.00386112 0.01480825 0.03788797
|
|
19 -0.05708892 0.00975270 0.00000000 0.00000000 0.00000000
|
|
20 -0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.09887399 0.02578052 -0.17313414
|
|
23 -0.89072396 0.35473347 0.00000000 0.00000000 0.00000000
|
|
24 0.00000000 0.00000000 0.02578052 -0.09887399 -0.26354702
|
|
25 -0.85987489 0.48446532 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.00000000 2.89906585 0.75590588 0.69171053
|
|
27 0.00000000 0.00000000 0.33805139 -1.29650166 0.47088493
|
|
28 -0.04765562 -0.14698717 0.00000000 0.00000000 0.00000000
|
|
29 0.00000000 0.00000000 1.29650166 0.33805139 0.30934235
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 1.29858086 0.33859352 0.30699298
|
|
32 0.00000000 0.00000000 0.75590588 -2.89906585 1.05293071
|
|
33 -0.04765562 -0.14698717 0.00000000 0.00000000 0.00000000
|
|
34 0.00000000 0.00000000 0.33859352 -1.29858086 0.46730868
|
|
35 -0.10442088 -0.32762799 0.00000000 0.00000000 0.00000000
|
|
36 -1.03555845 -2.73808383 0.00000000 0.00000000 0.00000000
|
|
37 -0.38978533 -1.25523759 0.00000000 0.00000000 0.00000000
|
|
38 2.10058841 6.31130886 0.00000000 0.00000000 0.00000000
|
|
39 -0.03729869 -0.64030845 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.69219241 0.18048307 -1.11172156
|
|
41 0.00000000 0.00000000 0.18048307 -0.69219241 -1.69227693
|
|
42 0.21698403 -0.08694724 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 -2.61295520 -0.68130505 4.19939367
|
|
44 0.00000000 0.00000000 -0.68130505 2.61295520 6.39237133
|
|
45 -0.79447685 0.32392906 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00000000 0.40752743 0.10625919 -0.78472780
|
|
47 0.00000000 0.00000000 0.10625919 -0.40752743 -1.19452280
|
|
48 0.28733165 -0.13725952 0.00000000 0.00000000 0.00000000
|
|
49 -0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.02973241 0.00775246 0.00297214
|
|
52 -0.01622406 -0.05817651 0.00000000 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00775246 -0.02973241 0.00452422
|
|
54 -0.03065739 -0.05283595 0.00000000 0.00000000 0.00000000
|
|
55 -0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.19452296 -0.05072015 -0.02200839
|
|
58 -0.34099755 -0.93164383 0.00000000 0.00000000 0.00000000
|
|
59 0.00000000 0.00000000 -0.05072015 0.19452296 -0.03350146
|
|
60 -0.24347953 -0.97747181 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 1.02405435 0.26701315 -1.64086955
|
|
62 0.00000000 0.00000000 0.11941191 -0.45797103 -1.11702903
|
|
63 0.14229241 -0.05461707 0.00000000 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.45797103 0.11941191 -0.73381917
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.46242961 0.12057445 -0.73357701
|
|
67 0.00000000 0.00000000 0.26701315 -1.02405435 -2.49775284
|
|
68 0.14229241 -0.05461707 0.00000000 0.00000000 0.00000000
|
|
69 0.00000000 0.00000000 0.12057445 -0.46242961 -1.11666040
|
|
70 0.31648797 -0.12383702 0.00000000 0.00000000 0.00000000
|
|
16 17 18 19 20
|
|
1 0.00000000 0.06131733 -0.32539637 0.11409507 0.00000000
|
|
2 0.00000000 0.06484637 -0.10824173 0.06290784 0.00000000
|
|
3 0.00000000 -0.24724526 0.61366439 -0.49364941 0.00000000
|
|
4 0.00000000 0.34054325 -0.18836979 0.01198960 0.00000000
|
|
5 0.71373475 0.00000000 0.00000000 0.00000000 -0.18525384
|
|
6 -0.46887971 0.00000000 0.00000000 0.00000000 -0.19185227
|
|
7 0.00000000 2.05720553 0.34863629 0.90695481 0.00000000
|
|
8 -2.71186883 -0.00000000 0.00000000 0.00000000 0.70974490
|
|
9 1.78153055 0.00000000 0.00000000 0.00000000 0.73502481
|
|
10 0.00000000 -7.83701573 -1.26185727 -3.47295289 0.00000000
|
|
11 0.57295336 0.00000000 0.00000000 0.00000000 -0.14964839
|
|
12 -0.37639502 0.00000000 0.00000000 0.00000000 -0.15497861
|
|
13 0.00000000 1.74592054 0.13153502 0.56361726 0.00000000
|
|
14 0.00000000 -0.02173449 -0.05293029 0.03228320 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.03788797 0.00000000 0.00000000 0.00000000 -0.07714673
|
|
17 0.00000000 -0.02173449 -0.05293029 0.03228320 0.00000000
|
|
18 -0.02489006 0.00000000 0.00000000 0.00000000 -0.07989457
|
|
19 0.00000000 0.04313514 0.08455528 -0.04857320 0.00000000
|
|
20 0.00000000 0.16062426 0.25459077 -0.11560406 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.26354702 0.00000000 0.00000000 0.00000000 0.55405656
|
|
23 0.00000000 0.16062426 0.25459077 -0.11560406 0.00000000
|
|
24 0.17313414 0.00000000 0.00000000 0.00000000 0.57379111
|
|
25 0.00000000 -0.31736103 -0.64045896 0.52039604 0.00000000
|
|
26 1.05293071 0.00000000 0.00000000 0.00000000 -0.27329970
|
|
27 -0.30934235 0.00000000 0.00000000 0.00000000 -0.12657673
|
|
28 0.00000000 1.35028426 0.24850266 0.60234878 0.00000000
|
|
29 0.47088493 0.00000000 0.00000000 0.00000000 -0.12222334
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.46730868 0.00000000 0.00000000 0.00000000 -0.12075647
|
|
32 -0.69171053 0.00000000 0.00000000 0.00000000 -0.28303417
|
|
33 0.00000000 1.35028426 0.24850266 0.60234878 0.00000000
|
|
34 -0.30699298 0.00000000 0.00000000 0.00000000 -0.12505761
|
|
35 -0.00000000 3.02187126 0.53082982 1.34220326 0.00000000
|
|
36 0.00000000 -0.24982043 -0.28965489 0.19578980 0.00000000
|
|
37 0.00000000 -0.10230610 -0.08697471 0.12240558 0.00000000
|
|
38 0.00000000 0.47465595 0.55603953 -0.68550979 0.00000000
|
|
39 0.00000000 -0.35300078 0.04405731 0.15820313 0.00000000
|
|
40 -1.69227693 0.00000000 0.00000000 0.00000000 -0.45836746
|
|
41 1.11172156 0.00000000 0.00000000 0.00000000 -0.47469373
|
|
42 0.00000000 0.81194484 -1.41123017 -1.61268800 0.00000000
|
|
43 6.39237133 0.00000000 0.00000000 0.00000000 1.74092456
|
|
44 -4.19939367 0.00000000 0.00000000 0.00000000 1.80293334
|
|
45 0.00000000 -3.10690849 5.29771678 6.13655181 0.00000000
|
|
46 -1.19452280 0.00000000 0.00000000 0.00000000 -0.35768889
|
|
47 0.78472780 0.00000000 0.00000000 0.00000000 -0.37042917
|
|
48 0.00000000 0.85830339 -1.08663043 -1.12731598 0.00000000
|
|
49 0.00000000 -0.00466720 -0.06060616 0.02532851 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00452422 0.00000000 0.00000000 0.00000000 0.06561904
|
|
52 0.00000000 -0.00466720 -0.06060616 0.02532851 0.00000000
|
|
53 -0.00297214 0.00000000 0.00000000 0.00000000 0.06795628
|
|
54 0.00000000 -0.00282540 0.09778608 -0.03354395 0.00000000
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|
|
53 0.00000000 0.00000000 0.12345596 -1.01989822 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.94356495
|
|
55 0.00822249 -0.51118640 0.00000000 0.00000000 -0.32708038
|
|
56 0.59026721 0.00949452 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.50671798 -0.06133686 0.00000000
|
|
58 -0.00822249 0.51118640 0.00000000 0.00000000 -0.32708038
|
|
59 0.00000000 0.00000000 -0.06133686 0.50671798 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.50084135
|
|
61 0.00000000 0.00000000 0.07271561 0.00880203 0.00000000
|
|
62 0.00000000 0.00000000 0.00393639 -0.03251941 0.00000000
|
|
63 -0.00000027 0.00001658 0.00000000 0.00000000 -0.18117274
|
|
64 0.00000000 0.00000000 0.03251941 0.00393639 0.00000000
|
|
65 -0.00001914 -0.00000031 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.04442271 0.00537725 0.00000000
|
|
67 0.00000000 0.00000000 0.00880203 -0.07271561 0.00000000
|
|
68 0.00000027 -0.00001658 0.00000000 0.00000000 -0.18117274
|
|
69 0.00000000 0.00000000 0.00537725 -0.04442271 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.54205386
|
|
61 62 63 64 65
|
|
1 -13.91011622 4.67158108 0.00000000 0.00000000 1.14778276
|
|
2 3.05701341 -1.04410049 0.00000000 0.00000000 -0.33488861
|
|
3 9.31321130 -3.13956010 0.00000000 0.00000000 -0.65265847
|
|
4 3.64830305 -1.22652669 0.00000000 0.00000000 -0.36367642
|
|
5 0.00000000 0.00000000 -1.31828668 0.22245064 0.00000000
|
|
6 0.00000000 0.00000000 -0.22245064 -1.31828668 0.00000000
|
|
7 -0.28621682 -1.09332574 0.00000000 0.00000000 -0.27339320
|
|
8 0.00000000 0.00000000 8.68427433 -1.46540383 0.00000000
|
|
9 0.00000000 0.00000000 1.46540383 8.68427433 0.00000000
|
|
10 1.97411245 6.96505757 0.00000000 0.00000000 1.57638388
|
|
11 0.00000000 0.00000000 -0.64316181 0.10852856 0.00000000
|
|
12 0.00000000 0.00000000 -0.10852856 -0.64316181 0.00000000
|
|
13 -0.11867634 -0.55523900 0.00000000 0.00000000 -0.08916353
|
|
14 0.58421055 -0.21480334 0.00000000 0.00000000 -0.01140656
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00054734 0.00009236 0.00000000
|
|
17 0.58421055 -0.21480334 0.00000000 0.00000000 -0.01140656
|
|
18 0.00000000 0.00000000 -0.00009236 -0.00054734 0.00000000
|
|
19 0.55588936 -0.11874570 0.00000000 0.00000000 -0.07165552
|
|
20 -0.94346865 0.34896802 0.00000000 0.00000000 0.03557504
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00149667 -0.00025255 0.00000000
|
|
23 -0.94346865 0.34896802 0.00000000 0.00000000 0.03557504
|
|
24 0.00000000 0.00000000 0.00025255 0.00149667 0.00000000
|
|
25 -0.91180663 0.28095243 0.00000000 0.00000000 0.12180012
|
|
26 0.00000000 0.00000000 -4.86705414 0.82127758 0.00000000
|
|
27 0.00000000 0.00000000 -0.36728650 -2.17661278 0.00000000
|
|
28 -0.50429595 -1.71973429 0.00000000 0.00000000 -0.39698964
|
|
29 0.00000000 0.00000000 -2.17661278 0.36728650 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -2.17523729 0.36705440 0.00000000
|
|
32 0.00000000 0.00000000 -0.82127758 -4.86705414 0.00000000
|
|
33 -0.50429595 -1.71973429 0.00000000 0.00000000 -0.39698964
|
|
34 0.00000000 0.00000000 -0.36705440 -2.17523729 0.00000000
|
|
35 -1.11623602 -3.86987494 0.00000000 0.00000000 -0.84629836
|
|
36 -0.15928616 -3.06148861 0.00000000 0.00000000 14.38261215
|
|
37 0.09480373 0.61114796 0.00000000 0.00000000 -3.17985110
|
|
38 -0.00539818 2.07827139 0.00000000 0.00000000 -9.59652655
|
|
39 0.10591510 0.80264896 0.00000000 0.00000000 -3.78103377
|
|
40 0.00000000 0.00000000 -0.30444536 0.05137279 0.00000000
|
|
41 0.00000000 0.00000000 -0.05137279 -0.30444536 0.00000000
|
|
42 0.26325644 0.79265250 0.00000000 0.00000000 0.28040229
|
|
43 0.00000000 0.00000000 2.14010498 -0.36112609 0.00000000
|
|
44 0.00000000 0.00000000 0.36112609 2.14010498 0.00000000
|
|
45 -1.88152433 -5.17015629 0.00000000 0.00000000 -1.66248115
|
|
46 0.00000000 0.00000000 -0.13144991 0.02218115 0.00000000
|
|
47 0.00000000 0.00000000 -0.02218115 -0.13144991 0.00000000
|
|
48 0.16866952 0.34975178 0.00000000 0.00000000 0.15241481
|
|
49 -0.03369763 0.14041209 0.00000000 0.00000000 -0.60656460
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.02382977 -0.00402109 0.00000000
|
|
52 -0.03369763 0.14041209 0.00000000 0.00000000 -0.60656460
|
|
53 0.00000000 0.00000000 0.00402109 0.02382977 0.00000000
|
|
54 0.06618447 0.15751041 0.00000000 0.00000000 -0.54933680
|
|
55 0.04258048 -0.20510551 0.00000000 0.00000000 0.97398950
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.02412520 0.00407094 0.00000000
|
|
58 0.04258048 -0.20510551 0.00000000 0.00000000 0.97398950
|
|
59 0.00000000 0.00000000 -0.00407094 -0.02412520 0.00000000
|
|
60 -0.06060117 -0.18162920 0.00000000 0.00000000 0.93335223
|
|
61 0.00000000 0.00000000 -1.22335368 0.20643143 0.00000000
|
|
62 0.00000000 0.00000000 -0.09231894 -0.54710040 0.00000000
|
|
63 0.46126319 1.29389361 0.00000000 0.00000000 0.39907145
|
|
64 0.00000000 0.00000000 -0.54710040 0.09231894 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.53611785 0.09046572 0.00000000
|
|
67 0.00000000 0.00000000 -0.20643143 -1.22335368 0.00000000
|
|
68 0.46126319 1.29389361 0.00000000 0.00000000 0.39907145
|
|
69 0.00000000 0.00000000 -0.09046572 -0.53611785 0.00000000
|
|
70 1.07787401 2.88110126 0.00000000 0.00000000 0.90549453
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.72846311 -55.03247310 -53.96718979
|
|
2 0.00000000 0.00000000 0.19936007 26.67666825 26.04794951
|
|
3 0.00000000 0.00000000 0.55689221 32.41660078 32.06295819
|
|
4 0.00000000 0.00000000 0.05016598 15.53040921 15.02641090
|
|
5 -0.16144846 -0.36253447 0.00000000 0.00000000 0.00000000
|
|
6 -0.36253447 0.16144846 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.06868385 0.09584282 -0.01693029
|
|
8 1.00835025 2.26426266 0.00000000 0.00000000 0.00000000
|
|
9 2.26426266 -1.00835025 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 6.39535493 -0.32022504 0.03297555
|
|
11 -0.08726676 -0.19595856 0.00000000 0.00000000 0.00000000
|
|
12 -0.19595856 0.08726676 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.62495758 0.01596560 0.04964102
|
|
14 0.00000000 0.00000000 0.00098702 -3.56235896 -3.47500279
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.01059874 0.02379961 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00098702 -3.56235896 -3.47500279
|
|
18 0.02379961 -0.01059874 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.02509026 -3.55261738 -3.51161806
|
|
20 0.00000000 0.00000000 -0.04519398 -3.31711492 -3.33670418
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.01076455 -0.02417193 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.04519398 -3.31711492 -3.33670418
|
|
24 -0.02417193 0.01076455 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.10174935 -3.37413635 -3.23667112
|
|
26 -0.55429380 -1.24467342 0.00000000 0.00000000 0.00000000
|
|
27 -0.55663488 0.24788772 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.55939924 0.06596113 -0.01543157
|
|
29 -0.24788772 -0.55663488 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.25266960 -0.56737262 0.00000000 0.00000000 0.00000000
|
|
32 -1.24467342 0.55429380 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.55939924 0.06596113 -0.01543157
|
|
34 -0.56737262 0.25266960 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -3.50002566 0.13012120 -0.00213121
|
|
36 0.00000000 0.00000000 0.71635729 -53.43961352 55.54842163
|
|
37 0.00000000 0.00000000 -0.18782646 25.90716371 -26.81382233
|
|
38 0.00000000 0.00000000 -0.54918534 31.46965002 -32.99354948
|
|
39 0.00000000 0.00000000 -0.04763989 15.08695678 -15.47285421
|
|
40 0.54569282 1.22535982 0.00000000 0.00000000 0.00000000
|
|
41 1.22535982 -0.54569282 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.28755255 -0.09624936 -0.01416475
|
|
43 -3.59311903 -8.06839214 0.00000000 0.00000000 0.00000000
|
|
44 -8.06839214 3.59311903 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 7.85061919 0.32083093 0.02372375
|
|
46 0.27194813 0.61066281 0.00000000 0.00000000 0.00000000
|
|
47 0.61066281 -0.27194813 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.73288579 -0.01449649 0.05007648
|
|
49 0.00000000 0.00000000 0.00035046 -3.45957846 3.57714265
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00512351 0.01150490 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.00035046 -3.45957846 3.57714265
|
|
53 0.01150490 -0.00512351 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.03696071 -3.44877828 3.61348232
|
|
55 0.00000000 0.00000000 0.03976683 -3.21832089 3.43163777
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00480951 -0.01079981 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.03976683 -3.21832089 3.43163777
|
|
59 -0.01079981 0.00480951 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.10197219 -3.27822407 3.33329266
|
|
61 2.00962330 4.51263337 0.00000000 0.00000000 0.00000000
|
|
62 2.01811100 -0.89873086 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
|
|
64 0.89873086 2.01811100 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.90060570 2.02232097 0.00000000 0.00000000 0.00000000
|
|
67 4.51263337 -2.00962330 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.92185838 -0.06633445 -0.01352334
|
|
69 2.02232097 -0.90060570 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.31232832 -0.13000619 0.00162975
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49956365
|
|
2 0.05323268
|
|
3 0.25264470
|
|
4 0.35285605
|
|
5 0.45343940
|
|
6 0.45343940
|
|
7 0.46245645
|
|
8 0.57569654
|
|
9 0.57569654
|
|
10 0.77972206
|
|
11 1.11670368
|
|
12 1.23752285
|
|
13 1.81128463
|
|
14 1.81128463
|
|
15 1.89195657
|
|
16 1.89195657
|
|
17 1.89281210
|
|
18 1.96209220
|
|
19 1.99515260
|
|
20 2.04268630
|
|
21 2.04268630
|
|
22 2.06681269
|
|
23 2.06681269
|
|
24 2.11324720
|
|
25 2.11324720
|
|
26 2.19381821
|
|
27 2.19381821
|
|
28 2.59672567
|
|
29 3.09130133
|
|
30 3.16307287
|
|
31 4.43161791
|
|
32 4.43161791
|
|
33 4.45966739
|
|
34 4.49519869
|
|
35 4.49519869
|
|
36 4.65472776
|
|
37 6.05431605
|
|
38 6.05431605
|
|
39 6.05433581
|
|
40 6.05433581
|
|
41 6.05679526
|
|
42 6.05679526
|
|
43 6.06088832
|
|
44 6.08563802
|
|
45 6.08563802
|
|
46 6.08569389
|
|
47 6.08569389
|
|
48 6.08956064
|
|
49 6.08956064
|
|
50 6.12793514
|
|
51 8.05462856
|
|
52 8.09616652
|
|
53 8.09616652
|
|
54 8.11933657
|
|
55 8.11933657
|
|
56 8.16397491
|
|
57 8.16397491
|
|
58 8.20479485
|
|
59 8.20479485
|
|
60 8.47791727
|
|
61 9.65661116
|
|
62 9.67944199
|
|
63 9.70103372
|
|
64 9.70103372
|
|
65 9.72212751
|
|
66 9.74986610
|
|
67 9.74986610
|
|
68 9.86514766
|
|
69 22.39478410
|
|
70 22.79998413
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49956365
|
|
2 0.05323268
|
|
3 0.25264470
|
|
4 0.35285605
|
|
5 0.45343940
|
|
6 0.45343940
|
|
7 0.46245645
|
|
8 0.57569654
|
|
9 0.57569654
|
|
10 0.77972206
|
|
11 1.11670368
|
|
12 1.23752285
|
|
13 1.81128463
|
|
14 1.81128463
|
|
15 1.89195657
|
|
16 1.89195657
|
|
17 1.89281210
|
|
18 1.96209220
|
|
19 1.99515260
|
|
20 2.04268630
|
|
21 2.04268630
|
|
22 2.06681269
|
|
23 2.06681269
|
|
24 2.11324720
|
|
25 2.11324720
|
|
26 2.19381821
|
|
27 2.19381821
|
|
28 2.59672567
|
|
29 3.09130133
|
|
30 3.16307287
|
|
31 4.43161791
|
|
32 4.43161791
|
|
33 4.45966739
|
|
34 4.49519869
|
|
35 4.49519869
|
|
36 4.65472776
|
|
37 6.05431605
|
|
38 6.05431605
|
|
39 6.05433581
|
|
40 6.05433581
|
|
41 6.05679526
|
|
42 6.05679526
|
|
43 6.06088832
|
|
44 6.08563802
|
|
45 6.08563802
|
|
46 6.08569389
|
|
47 6.08569389
|
|
48 6.08956064
|
|
49 6.08956064
|
|
50 6.12793514
|
|
51 8.05462856
|
|
52 8.09616652
|
|
53 8.09616652
|
|
54 8.11933657
|
|
55 8.11933657
|
|
56 8.16397491
|
|
57 8.16397491
|
|
58 8.20479485
|
|
59 8.20479485
|
|
60 8.47791727
|
|
61 9.65661116
|
|
62 9.67944199
|
|
63 9.70103372
|
|
64 9.70103372
|
|
65 9.72212751
|
|
66 9.74986610
|
|
67 9.74986610
|
|
68 9.86514766
|
|
69 22.39478410
|
|
70 22.79998413
|
|
|
|
Total CPU time for UHF = 1.716 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 17.387 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.332135 | 9.037858 |
|
|
| 2 | 0.341495 | 9.292546 |
|
|
| 3 | 0.466253 | 12.687396 |
|
|
| 4 | 0.478878 | 13.030934 |
|
|
| 5 | 0.579783 | 15.776705 |
|
|
| 6 | 0.579783 | 15.776705 |
|
|
| 7 | 0.604305 | 16.443963 |
|
|
| 8 | 0.604305 | 16.443963 |
|
|
| 9 | 0.618789 | 16.838111 |
|
|
| 10 | 0.645138 | 17.555096 |
|
|
| 11 | 0.662457 | 18.026380 |
|
|
| 12 | 0.662739 | 18.034035 |
|
|
| 13 | 0.843384 | 22.949638 |
|
|
| 14 | 0.843384 | 22.949638 |
|
|
| 15 | 0.847887 | 23.072186 |
|
|
| 16 | 0.847887 | 23.072186 |
|
|
| 17 | 0.997827 | 27.152246 |
|
|
| 18 | 1.005578 | 27.363158 |
|
|
| 19 | 1.229726 | 33.462556 |
|
|
| 20 | 1.233370 | 33.561710 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.915602 0.838327 0.190856
|
|
3 -0.000000 -0.000000 -0.508255 0.258323 0.080296
|
|
4 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
6 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 -1.335064 0.108061 -0.000000 1.794072 0.722777
|
|
8 0.108061 1.335064 -0.000000 1.794072 0.722777
|
|
9 0.000000 0.000000 -0.883839 0.781172 0.322254
|
|
10 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
11 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
12 0.000000 0.000000 -0.236311 0.055843 0.024673
|
|
13 0.078871 0.013004 0.000000 0.006390 0.003593
|
|
14 0.013004 -0.078871 -0.000000 0.006390 0.003593
|
|
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 -0.232062 0.053853 0.036102
|
|
19 -0.000000 0.000000 -0.024300 0.000591 0.000484
|
|
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
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|
|
|
-------------------------------------------------------------
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Excitation n. 1: 9.037858 eV f = 0.0000 <S**2> = 0.2124
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.692773
|
|
1B -> 2B = 0.692773
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.292546 eV f = 0.1909 <S**2> = 0.2002
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.693141
|
|
1A -> 7A = 0.114273
|
|
1B -> 2B = -0.693141
|
|
1B -> 7B = -0.114273
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.687396 eV f = 0.0803 <S**2> = 1.0346
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.696192
|
|
1B -> 3B = 0.696192
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 13.030934 eV f = 0.0000 <S**2> = 1.0010
|
|
-------------------------------------------------------------
|
|
1A -> 3A = -0.699165
|
|
1B -> 3B = -0.699165
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.776705 eV f = 0.0000 <S**2> = 1.0829
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.130719
|
|
1A -> 6A = -0.666922
|
|
1A -> 9A = 0.173008
|
|
1B -> 5B = -0.246580
|
|
1B -> 6B = 0.633301
|
|
1B -> 8B = -0.141450
|
|
1B -> 9B = 0.129997
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 15.776705 eV f = 0.0000 <S**2> = 1.0829
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.666922
|
|
1A -> 6A = 0.130719
|
|
1A -> 8A = -0.173008
|
|
1B -> 5B = -0.633301
|
|
1B -> 6B = -0.246580
|
|
1B -> 8B = 0.129997
|
|
1B -> 9B = 0.141450
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.443963 eV f = 0.7228 <S**2> = 0.9319
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.654235
|
|
1A -> 6A = 0.147626
|
|
1A -> 8A = 0.221355
|
|
1B -> 5B = -0.670030
|
|
1B -> 9B = 0.209696
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.443963 eV f = 0.7228 <S**2> = 0.9319
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.147626
|
|
1A -> 6A = 0.654235
|
|
1A -> 9A = -0.221355
|
|
1B -> 6B = 0.670030
|
|
1B -> 8B = -0.209696
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.838111 eV f = 0.3223 <S**2> = 1.0947
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.128215
|
|
1A -> 3A = 0.106527
|
|
1A -> 4A = 0.194088
|
|
1A -> 7A = -0.645099
|
|
1A -> 10A = 0.127122
|
|
1B -> 2B = -0.128215
|
|
1B -> 3B = -0.106527
|
|
1B -> 4B = 0.194088
|
|
1B -> 7B = 0.645099
|
|
1B -> 10B = 0.127122
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 17.555096 eV f = 0.0000 <S**2> = 0.8878
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.120990
|
|
1A -> 4A = -0.372535
|
|
1A -> 7A = 0.577327
|
|
1A -> 10A = -0.105017
|
|
1B -> 2B = -0.120990
|
|
1B -> 4B = 0.372535
|
|
1B -> 7B = 0.577327
|
|
1B -> 10B = 0.105017
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.026380 eV f = 0.0000 <S**2> = 0.8274
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.592995
|
|
1A -> 7A = 0.365232
|
|
1A -> 10A = -0.111048
|
|
1B -> 4B = -0.592995
|
|
1B -> 7B = 0.365232
|
|
1B -> 10B = 0.111048
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.034035 eV f = 0.0247 <S**2> = 0.8421
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.673497
|
|
1A -> 7A = -0.198126
|
|
1B -> 4B = -0.673497
|
|
1B -> 7B = 0.198126
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 22.949638 eV f = 0.0036 <S**2> = 1.0671
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.222443
|
|
1A -> 8A = -0.644875
|
|
1A -> 9A = -0.184352
|
|
1B -> 5B = -0.218063
|
|
1B -> 8B = -0.363018
|
|
1B -> 9B = -0.563974
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 22.949638 eV f = 0.0036 <S**2> = 1.0671
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.222443
|
|
1A -> 8A = -0.184352
|
|
1A -> 9A = 0.644875
|
|
1B -> 6B = 0.218063
|
|
1B -> 8B = 0.563974
|
|
1B -> 9B = -0.363018
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.072186 eV f = 0.0000 <S**2> = 0.9178
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.191912
|
|
1A -> 8A = -0.636843
|
|
1A -> 9A = -0.238037
|
|
1B -> 5B = 0.185433
|
|
1B -> 8B = 0.412085
|
|
1B -> 9B = 0.540756
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.072186 eV f = 0.0000 <S**2> = 0.9178
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.191912
|
|
1A -> 8A = 0.238037
|
|
1A -> 9A = -0.636843
|
|
1B -> 6B = 0.185433
|
|
1B -> 8B = 0.540756
|
|
1B -> 9B = -0.412085
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 27.152246 eV f = 0.0000 <S**2> = 1.1440
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.146348
|
|
1A -> 10A = 0.683445
|
|
1B -> 7B = 0.146348
|
|
1B -> 10B = -0.683445
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 27.363158 eV f = 0.0361 <S**2> = 0.8489
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.142126
|
|
1A -> 10A = 0.684850
|
|
1B -> 7B = -0.142126
|
|
1B -> 10B = 0.684850
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.462556 eV f = 0.0005 <S**2> = 1.0502
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.682772
|
|
1A -> 12A = -0.151938
|
|
1B -> 11B = -0.682772
|
|
1B -> 12B = 0.151938
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.561710 eV f = 0.0000 <S**2> = 0.9614
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.677739
|
|
1A -> 12A = -0.175327
|
|
1B -> 11B = 0.677739
|
|
1B -> 12B = -0.175327
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.107405
|
|
|
|
Total CPU time for CIS = 0.007 seconds
|
|
|
|
Total CPU time for QuAcK = 20.288 seconds
|
|
|