2612 lines
185 KiB
Plaintext
2612 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.441530 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 5.4802057638
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------------------
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Nuclear repulsion energy = 0.1824749002
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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 = 1.016 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 | -0.8235585842 | -0.4088940245 | 1.000000 |
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| 2 | -0.8753238602 | -0.4084637840 | 0.069807 |
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| 3 | -0.9431577820 | -0.4909721257 | 0.075777 |
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| 4 | -0.9871802315 | -0.5670583591 | 0.040331 |
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| 5 | -0.9979491980 | -0.6012068957 | 0.015611 |
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| 6 | -0.9997628915 | -0.6147770858 | 0.005841 |
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| 7 | -1.0000461398 | -0.6202870865 | 0.002347 |
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| 8 | -1.0000903894 | -0.6225548868 | 0.000986 |
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| 9 | -1.0000973967 | -0.6234899717 | 0.000410 |
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| 10 | -1.0000985202 | -0.6238746841 | 0.000169 |
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| 11 | -1.0000987019 | -0.6240325009 | 0.000070 |
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| 12 | -1.0000987315 | -0.6240970707 | 0.000029 |
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| 13 | -1.0000987363 | -0.6241234326 | 0.000012 |
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| 14 | -1.0000987371 | -0.6241341774 | 0.000005 |
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| 15 | -1.0000987373 | -0.6241385511 | 0.000002 |
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| 16 | -1.0000987373 | -0.6241403297 | 0.000001 |
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| 17 | -1.0000987373 | -0.6241410524 | 0.000000 |
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| 18 | -1.0000987373 | -0.6241413459 | 0.000000 |
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| 19 | -1.0000987373 | -0.6241414650 | 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: -1.3653621967 au
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One-electron a energy: -0.6826810983 au
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One-electron b energy: -0.6826810983 au
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Kinetic energy: 0.9980421126 au
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Kinetic a energy: 0.4990210563 au
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Kinetic b energy: 0.4990210563 au
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Potential energy: -2.3634043093 au
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Potential a energy: -1.1817021546 au
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Potential b energy: -1.1817021546 au
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-------------------------------------------------
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Two-electron energy: 0.1827885592 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1827885592 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8069300242 au
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Hartree aa energy: 0.3120707325 au
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Hartree ab energy: 0.1827885592 au
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Hartree bb energy: 0.3120707325 au
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Exchange energy: -0.6241414650 au
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Exchange a energy: -0.3120707325 au
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Exchange b energy: -0.3120707325 au
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-------------------------------------------------
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Electronic energy: -1.1825736375 au
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Nuclear repulsion: 0.1824749002 au
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UHF energy: -1.0000987373 au
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-------------------------------------------------
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UHF HOMO a energy: -13.602769 eV
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UHF LUMO a energy: 1.322978 eV
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UHF HOMOa-LUMOa gap: 14.925747 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.602769 eV
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UHF LUMO b energy: 1.322978 eV
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UHF HOMOb-LUMOb gap : 14.925747 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.229811
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<S**2> (exact) : 0.000000
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<S**2> : 0.993014
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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 -1.00980413 -0.08904838 -0.08938439 -0.01234111 -0.13841447
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2 0.00498821 0.00578501 -0.25034563 0.00501116 -0.04921876
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3 0.00726229 -0.08901462 2.67177261 -0.05771854 0.27818361
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4 0.00241173 -0.00639595 -2.09581797 0.27415429 -0.02856764
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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 -0.00031514 0.00489510 0.05118502 0.01010500 0.54120641
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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 0.00114101 -0.01307245 -0.18406674 -0.04616060 -1.95741187
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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 -0.00051888 0.01847974 0.09881880 0.00009722 1.12488963
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14 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
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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 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00069918 0.00177676 -0.02465856 -0.00406164 -0.00619614
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20 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
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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 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00091769 0.00820027 -0.28084986 0.01245444 -0.02276622
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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 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
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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 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00046688 0.00641001 0.07467505 0.01630930 0.78669939
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36 -0.01536378 0.73018084 0.06466039 0.02436720 -0.17031598
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37 0.00156057 0.02015504 -0.00292900 -0.37323195 -0.07151305
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38 0.00611043 -0.77475339 -0.03694622 3.08801473 0.51225550
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39 0.00125798 0.87679305 0.28910733 -1.92941941 -0.26605240
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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 0.00006332 0.00315798 -0.02848985 -0.04675832 -0.45223716
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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 0.00037084 -0.01143840 0.11025160 0.16979163 1.65080021
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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 0.00091761 0.00499890 -0.04817916 -0.08423376 -0.87274138
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49 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
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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 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 -0.00003862 0.00884319 -0.00353022 -0.02621815 -0.00895802
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55 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
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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 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00071053 0.07813639 0.00937795 -0.33464111 -0.04196472
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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 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
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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 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00002447 0.00465446 -0.04271290 -0.06842595 -0.65990122
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10926864
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10852327
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.75462457
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.60626874
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5 -0.13144621 0.69067939 -0.05095556 -0.18824095 0.00000000
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6 -0.69067939 -0.13144621 0.18824095 -0.05095556 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41209513
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8 0.47459670 -2.49375133 0.18336112 0.67737597 0.00000000
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9 2.49375133 0.47459670 -0.67737597 0.18336112 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 1.47809671
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11 -0.26695938 1.40272850 -0.11677977 -0.43140994 0.00000000
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12 -1.40272850 -0.26695938 0.43140994 -0.11677977 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.00380865
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00011016 -0.00057885 -0.00053495 -0.00197623 0.00000000
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|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
|
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18 0.00057885 0.00011016 0.00197623 -0.00053495 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01218549
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|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00049290 0.00258990 0.00243195 0.00898415 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
|
|
24 -0.00258990 -0.00049290 -0.00898415 0.00243195 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04164822
|
|
26 -0.19136491 1.00552008 -0.07373866 -0.27240669 0.00000000
|
|
27 -0.44968225 -0.08558099 0.12182398 -0.03297693 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
|
|
29 -0.08558099 0.44968225 -0.03297693 -0.12182398 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.08562700 0.44992402 -0.03276386 -0.12103686 0.00000000
|
|
32 -1.00552008 -0.19136491 0.27240669 -0.07373866 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
|
|
34 -0.44992402 -0.08562700 0.12103686 -0.03276386 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.59300674
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06481855
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10018753
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70675873
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.60322001
|
|
40 -0.04817276 0.25312202 0.19632715 0.72527532 0.00000000
|
|
41 -0.25312202 -0.04817276 -0.72527532 0.19632715 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59424953
|
|
43 0.17553796 -0.92235789 -0.71502970 -2.64147564 0.00000000
|
|
44 0.92235789 0.17553796 2.64147564 -0.71502970 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.16159797
|
|
46 -0.08692614 0.45675028 0.38616269 1.42656917 0.00000000
|
|
47 -0.45675028 -0.08692614 -1.42656917 0.38616269 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29789492
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00033679 0.00176967 -0.00015636 -0.00057763 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
|
|
53 -0.00176967 -0.00033679 0.00057763 -0.00015636 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00977734
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00146937 -0.00772075 0.00069324 0.00256096 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
|
|
59 0.00772075 0.00146937 -0.00256096 0.00069324 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04284182
|
|
61 -0.07051020 0.37049332 0.28626266 1.05751669 0.00000000
|
|
62 -0.16568965 -0.03153312 -0.47293584 0.12802055 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
|
|
64 -0.03153312 0.16568965 0.12802055 0.47293584 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.03166916 0.16640446 0.12796043 0.47271374 0.00000000
|
|
67 -0.37049332 -0.07051020 -1.05751669 0.28626266 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
|
|
69 -0.16640446 -0.03166916 -0.47271374 0.12796043 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86074333
|
|
11 12 13 14 15
|
|
1 -2.76436910 0.89581901 -0.11078783 0.00000000 0.00000000
|
|
2 -1.23670613 0.46090556 -0.11266582 0.00000000 0.00000000
|
|
3 6.46505758 -2.19427362 0.36383028 0.00000000 0.00000000
|
|
4 -0.68682991 0.38884490 -0.06969801 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 1.77583868 -1.14447130
|
|
6 0.00000000 0.00000000 0.00000000 1.14447130 1.77583868
|
|
7 0.02873687 0.05396453 -1.73079089 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -6.74100329 4.34436129
|
|
9 0.00000000 0.00000000 0.00000000 -4.34436129 -6.74100329
|
|
10 -0.11277934 -0.21030010 6.58472534 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 1.27682173 -0.82287082
|
|
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|
|
11 0.00000000 0.00000000 0.00047593 -0.00001457 0.00000000
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12 0.00000000 0.00000000 -0.00001457 -0.00047593 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00208433
|
|
14 -0.00129491 1.05983610 0.00000000 0.00000000 -0.54289734
|
|
15 1.22379331 0.00149524 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 1.21901250 -0.03730879 0.00000000
|
|
17 0.00129491 -1.05983610 0.00000000 0.00000000 -0.54289734
|
|
18 0.00000000 0.00000000 -0.03730879 -1.21901250 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.10517134
|
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20 0.00063092 -0.51637979 0.00000000 0.00000000 0.27335632
|
|
21 -0.59626402 -0.00072852 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.59399556 0.01817968 0.00000000
|
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23 -0.00063092 0.51637979 0.00000000 0.00000000 0.27335632
|
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24 0.00000000 0.00000000 0.01817968 0.59399556 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.53278667
|
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26 0.00000000 0.00000000 0.00071474 -0.00002188 0.00000000
|
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27 0.00000000 0.00000000 -0.00000978 -0.00031964 0.00000000
|
|
28 -0.00000002 0.00001583 0.00000000 0.00000000 0.00311695
|
|
29 0.00000000 0.00000000 0.00031964 -0.00000978 0.00000000
|
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30 0.00001828 0.00000002 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00025075 -0.00000767 0.00000000
|
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32 0.00000000 0.00000000 -0.00002188 -0.00071474 0.00000000
|
|
33 0.00000002 -0.00001583 0.00000000 0.00000000 0.00311695
|
|
34 0.00000000 0.00000000 -0.00000767 -0.00025075 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00311916
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.67843355
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.27581620
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.33787732
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.18287355
|
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40 0.00000000 0.00000000 0.03406577 -0.00104261 0.00000000
|
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41 0.00000000 0.00000000 -0.00104261 -0.03406577 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.14770163
|
|
43 0.00000000 0.00000000 -0.07962088 0.00243686 0.00000000
|
|
44 0.00000000 0.00000000 0.00243686 0.07962088 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.36849511
|
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46 0.00000000 0.00000000 0.01970708 -0.00060315 0.00000000
|
|
47 0.00000000 0.00000000 -0.00060315 -0.01970708 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.09126131
|
|
49 -0.00000609 0.00498656 0.00000000 0.00000000 -0.25384298
|
|
50 0.00575798 0.00000704 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 -0.10063241 0.00307993 0.00000000
|
|
52 0.00000609 -0.00498656 0.00000000 0.00000000 -0.25384298
|
|
53 0.00000000 0.00000000 0.00307993 0.10063241 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.54879431
|
|
55 0.00000289 -0.00236286 0.00000000 0.00000000 0.14059572
|
|
56 -0.00272839 -0.00000333 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.04768213 -0.00145935 0.00000000
|
|
58 -0.00000289 0.00236286 0.00000000 0.00000000 0.14059572
|
|
59 0.00000000 0.00000000 -0.00145935 -0.04768213 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.24021254
|
|
61 0.00000000 0.00000000 0.02730906 -0.00083581 0.00000000
|
|
62 0.00000000 0.00000000 -0.00037379 -0.01221298 0.00000000
|
|
63 0.00000002 -0.00001923 0.00000000 0.00000000 -0.05829039
|
|
64 0.00000000 0.00000000 0.01221298 -0.00037379 0.00000000
|
|
65 -0.00002221 -0.00000003 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.01265503 -0.00038732 0.00000000
|
|
67 0.00000000 0.00000000 -0.00083581 -0.02730906 0.00000000
|
|
68 -0.00000002 0.00001923 0.00000000 0.00000000 -0.05829039
|
|
69 0.00000000 0.00000000 -0.00038732 -0.01265503 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.13397449
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.70942605
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.27337581
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.40018220
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.15200538
|
|
5 0.00000000 0.00000000 -0.03237224 -0.00484855 0.00000000
|
|
6 0.00000000 0.00000000 -0.00484855 0.03237224 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.20842592
|
|
8 0.00000000 0.00000000 0.07194860 0.01077611 0.00000000
|
|
9 0.00000000 0.00000000 0.01077611 -0.07194860 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.51330483
|
|
11 0.00000000 0.00000000 -0.01897459 -0.00284192 0.00000000
|
|
12 0.00000000 0.00000000 -0.00284192 0.01897459 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.13909696
|
|
14 0.00007249 0.00502183 0.00000000 0.00000000 -0.28205767
|
|
15 -0.00579871 0.00008371 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.10030188 0.01502272 0.00000000
|
|
17 -0.00007249 -0.00502183 0.00000000 0.00000000 -0.28205767
|
|
18 0.00000000 0.00000000 0.01502272 -0.10030188 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.52610587
|
|
20 -0.00003612 -0.00250199 0.00000000 0.00000000 0.11675801
|
|
21 0.00288905 -0.00004171 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.04999397 -0.00748785 0.00000000
|
|
23 0.00003612 0.00250199 0.00000000 0.00000000 0.11675801
|
|
24 0.00000000 0.00000000 -0.00748785 0.04999397 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.29428499
|
|
26 0.00000000 0.00000000 -0.02329603 -0.00348917 0.00000000
|
|
27 0.00000000 0.00000000 -0.00156040 0.01041830 0.00000000
|
|
28 -0.00000027 -0.00001901 0.00000000 0.00000000 -0.07719428
|
|
29 0.00000000 0.00000000 -0.01041830 -0.00156040 0.00000000
|
|
30 0.00002195 -0.00000032 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.01086259 -0.00162694 0.00000000
|
|
32 0.00000000 0.00000000 -0.00348917 0.02329603 0.00000000
|
|
33 0.00000027 0.00001901 0.00000000 0.00000000 -0.07719428
|
|
34 0.00000000 0.00000000 -0.00162694 0.01086259 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.18279812
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.33549587
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12289722
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.21913456
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.04088495
|
|
40 0.00000000 0.00000000 0.00438875 0.00065733 0.00000000
|
|
41 0.00000000 0.00000000 0.00065733 -0.00438875 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.15864412
|
|
43 0.00000000 0.00000000 -0.01026488 -0.00153742 0.00000000
|
|
44 0.00000000 0.00000000 -0.00153742 0.01026488 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.40796172
|
|
46 0.00000000 0.00000000 0.00267639 0.00040086 0.00000000
|
|
47 0.00000000 0.00000000 0.00040086 -0.00267639 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.10934814
|
|
49 -0.01529284 -1.05937953 0.00000000 0.00000000 0.55638934
|
|
50 1.22326611 -0.01765865 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 1.20578694 0.18059684 0.00000000
|
|
52 0.01529284 1.05937953 0.00000000 0.00000000 0.55638934
|
|
53 0.00000000 0.00000000 0.18059684 -1.20578694 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.09337810
|
|
55 0.00741711 0.51380507 0.00000000 0.00000000 -0.25989901
|
|
56 -0.59329099 0.00856455 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.58504917 -0.08762579 0.00000000
|
|
58 -0.00741711 -0.51380507 0.00000000 0.00000000 -0.25989901
|
|
59 0.00000000 0.00000000 -0.08762579 0.58504917 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.55566392
|
|
61 0.00000000 0.00000000 0.00342705 0.00051329 0.00000000
|
|
62 0.00000000 0.00000000 0.00022955 -0.00153263 0.00000000
|
|
63 0.00000025 0.00001719 0.00000000 0.00000000 -0.06289584
|
|
64 0.00000000 0.00000000 0.00153263 0.00022955 0.00000000
|
|
65 -0.00001985 0.00000029 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00166097 0.00024877 0.00000000
|
|
67 0.00000000 0.00000000 0.00051329 -0.00342705 0.00000000
|
|
68 -0.00000025 -0.00001719 0.00000000 0.00000000 -0.06289584
|
|
69 0.00000000 0.00000000 0.00024877 -0.00166097 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.15081663
|
|
61 62 63 64 65
|
|
1 14.14511575 0.00000000 0.00000000 -4.45312719 -0.63477836
|
|
2 -3.20489706 0.00000000 0.00000000 0.92336921 0.12143023
|
|
3 -9.34123304 0.00000000 0.00000000 3.05858561 0.50356234
|
|
4 -3.74869350 0.00000000 0.00000000 1.12425592 0.11179162
|
|
5 0.00000000 -1.17207252 -0.63812573 0.00000000 0.00000000
|
|
6 0.00000000 -0.63812573 1.17207252 0.00000000 0.00000000
|
|
7 -0.00322517 0.00000000 0.00000000 0.19353480 -1.42054373
|
|
8 0.00000000 7.75479039 4.22203503 0.00000000 0.00000000
|
|
9 0.00000000 4.22203503 -7.75479039 0.00000000 0.00000000
|
|
10 0.06255496 0.00000000 0.00000000 -1.14336821 9.08682784
|
|
11 0.00000000 -0.57200798 -0.31142527 0.00000000 0.00000000
|
|
12 0.00000000 -0.31142527 0.57200798 0.00000000 0.00000000
|
|
13 0.00125157 0.00000000 0.00000000 0.09822889 -0.70678965
|
|
14 -0.55532013 0.00000000 0.00000000 0.21632680 0.02299145
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00188733 -0.00102754 0.00000000 0.00000000
|
|
17 -0.55532013 0.00000000 0.00000000 0.21632680 0.02299145
|
|
18 0.00000000 -0.00102754 0.00188733 0.00000000 0.00000000
|
|
19 -0.57004515 0.00000000 0.00000000 0.16238983 0.02683401
|
|
20 0.91910584 0.00000000 0.00000000 -0.33252831 -0.05302631
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00158843 0.00086481 0.00000000 0.00000000
|
|
23 0.91910584 0.00000000 0.00000000 -0.33252831 -0.05302631
|
|
24 0.00000000 0.00086481 -0.00158843 0.00000000 0.00000000
|
|
25 0.93105818 0.00000000 0.00000000 -0.28918533 -0.05631965
|
|
26 0.00000000 -4.34986576 -2.36825042 0.00000000 0.00000000
|
|
27 0.00000000 -1.05911379 1.94531911 0.00000000 0.00000000
|
|
28 -0.02000830 0.00000000 0.00000000 0.27193093 -2.26244363
|
|
29 0.00000000 -1.94531911 -1.05911379 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -1.94483041 -1.05884772 0.00000000 0.00000000
|
|
32 0.00000000 -2.36825042 4.34986576 0.00000000 0.00000000
|
|
33 -0.02000830 0.00000000 0.00000000 0.27193093 -2.26244363
|
|
34 0.00000000 -1.05884772 1.94483041 0.00000000 0.00000000
|
|
35 -0.03967130 0.00000000 0.00000000 0.62768588 -5.05695717
|
|
36 4.82053254 0.00000000 0.00000000 13.96172283 1.18698528
|
|
37 -1.16089474 0.00000000 0.00000000 -3.10831307 -0.23350085
|
|
38 -3.07485500 0.00000000 0.00000000 -9.27257145 -0.79487209
|
|
39 -1.32944475 0.00000000 0.00000000 -3.67295470 -0.26049440
|
|
40 0.00000000 -0.23817803 -0.12967417 0.00000000 0.00000000
|
|
41 0.00000000 -0.12967417 0.23817803 0.00000000 0.00000000
|
|
42 -0.04802693 0.00000000 0.00000000 0.05613254 0.23081800
|
|
43 0.00000000 1.68667538 0.91829723 0.00000000 0.00000000
|
|
44 0.00000000 0.91829723 -1.68667538 0.00000000 0.00000000
|
|
45 0.21307387 0.00000000 0.00000000 -0.31169688 -1.82661884
|
|
46 0.00000000 -0.11088052 -0.06036803 0.00000000 0.00000000
|
|
47 0.00000000 -0.06036803 0.11088052 0.00000000 0.00000000
|
|
48 -0.02596259 0.00000000 0.00000000 0.03157979 0.05748942
|
|
49 -0.15610775 0.00000000 0.00000000 -0.57576877 -0.03706724
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.01056535 0.00575222 0.00000000 0.00000000
|
|
52 -0.15610775 0.00000000 0.00000000 -0.57576877 -0.03706724
|
|
53 0.00000000 0.00575222 -0.01056535 0.00000000 0.00000000
|
|
54 -0.20926354 0.00000000 0.00000000 -0.54777415 -0.11978842
|
|
55 0.27470862 0.00000000 0.00000000 0.92747022 0.04794546
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00876243 -0.00477064 0.00000000 0.00000000
|
|
58 0.27470862 0.00000000 0.00000000 0.92747022 0.04794546
|
|
59 0.00000000 -0.00477064 0.00876243 0.00000000 0.00000000
|
|
60 0.31640203 0.00000000 0.00000000 0.90487580 0.12087207
|
|
61 0.00000000 -0.96104845 -0.52323532 0.00000000 0.00000000
|
|
62 0.00000000 -0.23399795 0.42979393 0.00000000 0.00000000
|
|
63 -0.04071587 0.00000000 0.00000000 0.07097379 0.48765066
|
|
64 0.00000000 -0.42979393 -0.23399795 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.42722550 -0.23259959 0.00000000 0.00000000
|
|
67 0.00000000 -0.52323532 0.96104845 0.00000000 0.00000000
|
|
68 -0.04071587 0.00000000 0.00000000 0.07097379 0.48765066
|
|
69 0.00000000 -0.23259959 0.42722550 0.00000000 0.00000000
|
|
70 -0.10986905 0.00000000 0.00000000 0.16843126 1.06708603
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.25751413 54.78604283 53.69226407
|
|
2 0.00000000 0.00000000 0.01370479 -26.62044352 -25.93463321
|
|
3 0.00000000 0.00000000 0.21881380 -32.16116771 -31.84878888
|
|
4 0.00000000 0.00000000 -0.01726143 -15.47485041 -14.97632339
|
|
5 0.01704243 -0.34956411 0.00000000 0.00000000 0.00000000
|
|
6 0.34956411 0.01704243 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.47919906 0.03789759 -0.00508278
|
|
8 -0.10680157 2.19064989 0.00000000 0.00000000 0.00000000
|
|
9 -2.19064989 -0.10680157 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 2.68863546 -0.13130215 0.00768896
|
|
11 0.00869524 -0.17835151 0.00000000 0.00000000 0.00000000
|
|
12 0.17835151 0.00869524 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.30363583 0.03016423 0.00269572
|
|
14 0.00000000 0.00000000 -0.00325240 3.56848451 3.45721791
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00056896 0.01167026 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.00325240 3.56848451 3.45721791
|
|
18 -0.01167026 -0.00056896 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.09019786 3.54140200 3.48415426
|
|
20 0.00000000 0.00000000 0.01159683 3.26753556 3.30160377
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00048108 -0.00986766 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.01159683 3.26753556 3.30160377
|
|
24 0.00986766 0.00048108 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.07213109 3.30793699 3.26273649
|
|
26 0.05903266 -1.21084261 0.00000000 0.00000000 0.00000000
|
|
27 0.54150528 0.02640021 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.63258410 0.01735077 0.00760135
|
|
29 0.02640021 -0.54150528 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.02654263 -0.54442656 0.00000000 0.00000000 0.00000000
|
|
32 1.21084261 0.05903266 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.63258410 0.01735077 0.00760135
|
|
34 0.54442656 0.02654263 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -1.44035389 0.05715268 -0.00277175
|
|
36 0.00000000 0.00000000 0.64075832 52.91314218 -55.54232517
|
|
37 0.00000000 0.00000000 -0.11039224 -25.71512826 26.83295198
|
|
38 0.00000000 0.00000000 -0.51060783 -31.04962971 32.93393674
|
|
39 0.00000000 0.00000000 -0.08510937 -14.95248575 15.49912930
|
|
40 -0.06497290 1.33268532 0.00000000 0.00000000 0.00000000
|
|
41 -1.33268532 -0.06497290 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.47267928 -0.03808784 -0.00375816
|
|
43 0.43035502 -8.82718462 0.00000000 0.00000000 0.00000000
|
|
44 8.82718462 0.43035502 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 9.30255403 0.13160636 0.00306720
|
|
46 -0.03206272 0.65765129 0.00000000 0.00000000 0.00000000
|
|
47 -0.65765129 -0.03206272 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.76668279 -0.03008236 0.00373813
|
|
49 0.00000000 0.00000000 -0.01437423 3.44769758 -3.57750214
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00016377 0.00335912 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.01437423 3.44769758 -3.57750214
|
|
53 -0.00335912 -0.00016377 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.06549673 3.41966792 -3.60352570
|
|
55 0.00000000 0.00000000 0.03549481 3.15205838 -3.41154544
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00013668 -0.00280342 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.03549481 3.15205838 -3.41154544
|
|
59 0.00280342 0.00013668 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.08041677 3.19379554 -3.37406828
|
|
61 -0.24115685 4.94646495 0.00000000 0.00000000 0.00000000
|
|
62 -2.21212637 -0.10784862 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.29968058 -0.01709815 0.00822027
|
|
64 -0.10784862 2.21212637 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.10788774 2.21292876 0.00000000 0.00000000 0.00000000
|
|
67 -4.94646495 -0.24115685 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.29968058 -0.01709815 0.00822027
|
|
69 -2.21292876 -0.10788774 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -5.15386259 -0.05726353 -0.00075172
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
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1 -0.01536378 0.73018084 -0.06466039 0.02436720 -0.17031598
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2 0.00156057 0.02015504 0.00292900 -0.37323195 -0.07151305
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3 0.00611043 -0.77475339 0.03694622 3.08801473 0.51225550
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4 0.00125798 0.87679305 -0.28910733 -1.92941941 -0.26605240
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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 -0.00006332 -0.00315798 -0.02848985 0.04675832 0.45223716
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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 -0.00037084 0.01143840 0.11025160 -0.16979163 -1.65080021
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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 -0.00091761 -0.00499890 -0.04817916 0.08423376 0.87274138
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14 -0.00012694 0.00878523 -0.00137340 -0.02606498 -0.00193094
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 -0.00012694 0.00878523 -0.00137340 -0.02606498 -0.00193094
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 -0.00003862 0.00884319 0.00353022 -0.02621815 -0.00895802
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20 -0.00007547 0.07841673 0.01075872 -0.33560017 -0.07499428
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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 -0.00007547 0.07841673 0.01075872 -0.33560017 -0.07499428
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 -0.00071053 0.07813639 -0.00937795 -0.33464111 -0.04196472
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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 0.00007829 -0.00207068 -0.01798965 0.03060910 0.29366525
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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 0.00007829 -0.00207068 -0.01798965 0.03060910 0.29366525
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00002447 -0.00465446 -0.04271290 0.06842595 0.65990122
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36 -1.00980413 -0.08904838 0.08938439 -0.01234111 -0.13841447
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37 0.00498821 0.00578501 0.25034563 0.00501116 -0.04921876
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38 0.00726229 -0.08901462 -2.67177261 -0.05771854 0.27818361
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39 0.00241173 -0.00639595 2.09581797 0.27415429 -0.02856764
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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 0.00031514 -0.00489510 0.05118502 -0.01010500 -0.54120641
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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 -0.00114101 0.01307245 -0.18406674 0.04616060 1.95741187
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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 0.00051888 -0.01847974 0.09881880 -0.00009722 -1.12488963
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49 -0.00071572 0.00063735 0.02421293 0.00143347 -0.00063377
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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 -0.00071572 0.00063735 0.02421293 0.00143347 -0.00063377
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 -0.00069918 0.00177676 0.02465856 -0.00406164 -0.00619614
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55 -0.00084151 0.01187672 0.28337876 -0.01055587 -0.04946615
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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 -0.00084151 0.01187672 0.28337876 -0.01055587 -0.04946615
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 -0.00091769 0.00820027 0.28084986 0.01245444 -0.02276622
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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 0.00020450 -0.00308234 0.03333329 -0.00598074 -0.35057691
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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 0.00020450 -0.00308234 0.03333329 -0.00598074 -0.35057691
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00046688 -0.00641001 0.07467505 -0.01630930 -0.78669939
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.06481855
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10018753
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.70675873
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.60322001
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5 -0.00150734 0.25766082 0.40263524 -0.63439223 0.00000000
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6 0.25766082 0.00150734 -0.63439223 -0.40263524 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.59424953
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8 0.00549264 -0.93889695 -1.46641029 2.31047655 0.00000000
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9 -0.93889695 -0.00549264 2.31047655 1.46641029 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -2.16159797
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11 -0.00271995 0.46494040 0.79195722 -1.24780807 0.00000000
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12 0.46494040 0.00271995 -1.24780807 -0.79195722 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.29789492
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00001054 -0.00180141 0.00032067 -0.00050525 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
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18 -0.00180141 -0.00001054 -0.00050525 -0.00032067 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00977734
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 -0.00004598 0.00785920 -0.00142171 0.00224005 0.00000000
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23 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
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24 0.00785920 0.00004598 0.00224005 0.00142171 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.04284182
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26 -0.00220629 0.37713674 0.58707842 -0.92500097 0.00000000
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27 0.16866068 0.00098668 -0.41367301 -0.26254945 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.38623292
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29 -0.00098668 0.16866068 0.26254945 -0.41367301 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.00099094 0.16938831 0.26242616 -0.41347874 0.00000000
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32 0.37713674 0.00220629 -0.92500097 -0.58707842 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.38623292
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34 0.16938831 0.00099094 -0.41347874 -0.26242616 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.86074333
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.10926864
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10852327
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.75462457
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.60626874
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40 -0.00411299 0.70306416 -0.10450162 0.16465278 0.00000000
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41 0.70306416 0.00411299 0.16465278 0.10450162 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.41209513
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43 0.01485029 -2.53846749 0.37604401 -0.59249507 0.00000000
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44 -2.53846749 -0.01485029 -0.59249507 -0.37604401 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.47809671
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46 -0.00835325 1.42788122 -0.23949643 0.37735065 0.00000000
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47 1.42788122 0.00835325 0.37735065 0.23949643 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 1.00380865
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00000345 0.00058923 0.00109710 -0.00172860 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
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53 0.00058923 0.00000345 -0.00172860 -0.00109710 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01218549
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55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00001542 -0.00263634 -0.00498753 0.00785836 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
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59 -0.00263634 -0.00001542 0.00785836 0.00498753 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04164822
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61 -0.00598787 1.02355034 -0.15122607 0.23827184 0.00000000
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62 0.45774563 0.00267786 0.10655841 0.06763035 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 0.26703670
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64 -0.00267786 0.45774563 -0.06763035 0.10655841 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 -0.00267930 0.45799174 -0.06719339 0.10586992 0.00000000
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67 1.02355034 0.00598787 0.23827184 0.15122607 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.26703670
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69 0.45799174 0.00267930 0.10586992 0.06719339 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.59300674
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11 12 13 14 15
|
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1 0.99409360 2.82961102 -0.18670814 0.00000000 0.00000000
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2 0.37494033 1.23773107 -0.08851587 0.00000000 0.00000000
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3 -2.12735093 -6.39177384 0.38207757 0.00000000 0.00000000
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4 0.04949804 0.66156401 0.05498252 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -0.56666920 -0.47313024
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6 0.00000000 0.00000000 0.00000000 -0.47313024 0.56666920
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7 -0.03973344 -0.00018282 -1.04113422 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 2.13482100 1.78243036
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9 0.00000000 0.00000000 0.00000000 1.78243036 -2.13482100
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10 0.15601202 -0.00061742 3.94496496 -0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -0.36581388 -0.30542971
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12 0.00000000 0.00000000 0.00000000 -0.30542971 0.36581388
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13 -0.01803932 0.05489156 -0.60972155 0.00000000 0.00000000
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14 0.01776938 0.05994625 -0.02322422 0.00000000 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 0.00929745 0.00776273
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17 0.01776938 0.05994625 -0.02322422 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00776273 -0.00929745
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19 0.03167200 0.05770386 0.03465107 0.00000000 0.00000000
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20 0.35088998 0.94716384 0.06867133 0.00000000 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 -0.05794640 -0.04838131
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23 0.35088998 0.94716384 0.06867133 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.04838131 0.05794640
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25 0.28212468 0.95780141 -0.29958923 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -0.83849314 -0.70008475
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27 0.00000000 0.00000000 0.00000000 -0.31308742 0.37498553
|
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28 -0.02417160 -0.00166953 -0.68529877 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -0.37498553 -0.31308742
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 -0.37627659 -0.31416537
|
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32 0.00000000 0.00000000 0.00000000 -0.70008475 0.83849314
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33 -0.02417160 -0.00166953 -0.68529877 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.31416537 0.37627659
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35 -0.06040805 -0.00201193 -1.54077420 0.00000000 0.00000000
|
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36 2.76436910 -0.89581901 -0.11078783 0.00000000 0.00000000
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37 1.23670613 -0.46090556 -0.11266582 0.00000000 0.00000000
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38 -6.46505758 2.19427362 0.36383028 0.00000000 0.00000000
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|
39 0.68682991 -0.38884490 -0.06969801 0.00000000 0.00000000
|
|
40 0.00000000 0.00000000 0.00000000 -1.62173010 -1.35403436
|
|
41 0.00000000 0.00000000 -0.00000000 -1.35403436 1.62173010
|
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42 0.02873687 0.05396453 1.73079089 0.00000000 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 6.15601412 5.13985317
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44 0.00000000 0.00000000 0.00000000 5.13985317 -6.15601412
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45 -0.11277934 -0.21030010 -6.58472534 0.00000000 -0.00000000
|
|
46 0.00000000 0.00000000 0.00000000 -1.16601821 -0.97354592
|
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47 0.00000000 0.00000000 0.00000000 -0.97354592 1.16601821
|
|
48 -0.02153897 0.07075602 1.22254713 0.00000000 0.00000000
|
|
49 0.05624179 -0.02159037 -0.01044009 0.00000000 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.00000000 -0.00350744 -0.00292847
|
|
52 0.05624179 -0.02159037 -0.01044009 0.00000000 0.00000000
|
|
53 0.00000000 0.00000000 0.00000000 -0.00292847 0.00350744
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54 0.06265831 -0.00758823 0.01896146 0.00000000 0.00000000
|
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55 0.93799707 -0.27771019 0.02598265 0.00000000 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 0.02272927 0.01897739
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58 0.93799707 -0.27771019 0.02598265 0.00000000 0.00000000
|
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59 0.00000000 0.00000000 0.00000000 0.01897739 -0.02272927
|
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60 0.90486421 -0.35036136 -0.16764226 0.00000000 0.00000000
|
|
61 0.00000000 0.00000000 0.00000000 -2.39723503 -2.00152823
|
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62 0.00000000 0.00000000 0.00000000 -0.89511064 1.07207610
|
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63 0.01891659 0.03291260 1.14188399 0.00000000 0.00000000
|
|
64 0.00000000 0.00000000 0.00000000 -1.07207610 -0.89511064
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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66 0.00000000 0.00000000 0.00000000 -1.07250189 -0.89546615
|
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67 0.00000000 0.00000000 -0.00000000 -2.00152823 2.39723503
|
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68 0.01891659 0.03291260 1.14188399 0.00000000 0.00000000
|
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69 0.00000000 0.00000000 0.00000000 -0.89546615 1.07250189
|
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70 0.04472815 0.08007447 2.55735296 0.00000000 0.00000000
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16 17 18 19 20
|
|
1 0.00000000 0.00000000 0.11588235 0.00000000 0.00000000
|
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2 0.00000000 0.00000000 -0.13129277 0.00000000 0.00000000
|
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3 0.00000000 0.00000000 0.08826817 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.21543408 0.00000000 0.00000000
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5 2.11449507 -0.34180683 0.00000000 0.00000000 0.00000000
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6 0.34180683 2.11449507 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -1.65381502 0.00000000 0.00000000
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8 -7.99034869 1.29163497 0.00000000 0.00000000 0.00000000
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9 -1.29163497 -7.99034869 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 6.23457805 0.00000000 0.00000000
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11 1.48923393 -0.24073375 0.00000000 0.00000000 0.00000000
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12 0.24073375 1.48923393 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -1.23963002 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.03032508 0.00111794 -0.00000060
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15 0.00000000 0.00000000 0.00000000 -0.00000069 -0.00129088
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16 0.00581079 -0.00093931 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.03032508 -0.00111794 0.00000060
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18 0.00093931 0.00581079 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.03587759 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.13352270 -0.00780648 0.00000416
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21 0.00000000 0.00000000 0.00000000 0.00000481 0.00901415
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22 -0.03761611 0.00608062 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.13352270 0.00780648 -0.00000416
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24 -0.00608062 -0.03761611 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.30877458 0.00000000 0.00000000
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26 3.12108173 -0.50452095 0.00000000 0.00000000 0.00000000
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27 0.22562863 1.39579018 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -1.09392194 -0.00001172 0.00000001
|
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29 1.39579018 -0.22562863 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000001 0.00001353
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31 1.39514682 -0.22552463 0.00000000 0.00000000 0.00000000
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32 0.50452095 3.12108173 0.00000000 0.00000000 0.00000000
|
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33 0.00000000 0.00000000 -1.09392194 0.00001172 -0.00000001
|
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34 0.22552463 1.39514682 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -2.43933810 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.14433215 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.06205792 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.04479593 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.20075164 0.00000000 0.00000000
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40 -0.75058976 0.12133238 0.00000000 0.00000000 0.00000000
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41 -0.12133238 -0.75058976 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -1.14734913 0.00000000 0.00000000
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43 2.85870872 -0.46210851 0.00000000 0.00000000 0.00000000
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44 0.46210851 2.85870872 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 4.34326593 0.00000000 0.00000000
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46 -0.57972932 0.09371289 0.00000000 0.00000000 0.00000000
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47 -0.09371289 -0.57972932 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.95050327 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.04684590 0.12725076 -0.00006784
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50 0.00000000 0.00000000 0.00000000 -0.00007834 -0.14693652
|
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51 0.02016256 -0.00325927 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.04684590 -0.12725076 0.00006784
|
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53 0.00325927 0.02016256 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.07275904 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.25028826 -0.93421477 0.00049808
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56 0.00000000 0.00000000 0.00000000 0.00057513 1.07873830
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57 -0.13583414 0.02195751 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.25028826 0.93421477 -0.00049808
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59 -0.02195751 -0.13583414 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 -0.57585716 0.00000000 0.00000000
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61 0.00000000 0.00000000 -0.02354880 -0.00057751 0.00000000
|
|
62 0.00000000 0.00000000 0.00025827 -0.01053134 0.00000000
|
|
63 -0.00000000 -0.00001901 0.00000000 0.00000000 0.07719428
|
|
64 0.00000000 0.00000000 -0.01053134 -0.00025827 0.00000000
|
|
65 -0.00002195 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.01098045 -0.00026928 0.00000000
|
|
67 0.00000000 0.00000000 0.00057751 -0.02354880 0.00000000
|
|
68 0.00000000 0.00001901 0.00000000 0.00000000 0.07719428
|
|
69 0.00000000 0.00000000 0.00026928 -0.01098045 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.18279812
|
|
61 62 63 64 65
|
|
1 4.82053254 -0.00000000 -0.00000000 13.96172283 -1.18698528
|
|
2 -1.16089474 0.00000000 0.00000000 -3.10831307 0.23350085
|
|
3 -3.07485500 0.00000000 0.00000000 -9.27257145 0.79487209
|
|
4 -1.32944475 0.00000000 0.00000000 -3.67295470 0.26049440
|
|
5 0.00000000 -0.15334554 0.22367233 0.00000000 0.00000000
|
|
6 0.00000000 -0.22367233 -0.15334554 0.00000000 0.00000000
|
|
7 0.04802693 0.00000000 0.00000000 -0.05613254 0.23081800
|
|
8 0.00000000 1.08592778 -1.58395218 0.00000000 0.00000000
|
|
9 0.00000000 1.58395218 1.08592778 0.00000000 0.00000000
|
|
10 -0.21307387 0.00000000 0.00000000 0.31169688 -1.82661884
|
|
11 0.00000000 -0.07138791 0.10412759 0.00000000 0.00000000
|
|
12 0.00000000 -0.10412759 -0.07138791 0.00000000 0.00000000
|
|
13 0.02596259 0.00000000 0.00000000 -0.03157979 0.05748942
|
|
14 -0.15610775 0.00000000 0.00000000 -0.57576877 0.03706724
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00680226 0.00992189 0.00000000 0.00000000
|
|
17 -0.15610775 0.00000000 0.00000000 -0.57576877 0.03706724
|
|
18 0.00000000 -0.00992189 -0.00680226 0.00000000 0.00000000
|
|
19 -0.20926354 0.00000000 0.00000000 -0.54777415 0.11978842
|
|
20 0.27470862 0.00000000 0.00000000 0.92747022 -0.04794546
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00564149 -0.00822877 0.00000000 0.00000000
|
|
23 0.27470862 0.00000000 0.00000000 0.92747022 -0.04794546
|
|
24 0.00000000 0.00822877 0.00564149 0.00000000 0.00000000
|
|
25 0.31640203 0.00000000 0.00000000 0.90487580 -0.12087207
|
|
26 0.00000000 -0.61874930 0.90251793 0.00000000 0.00000000
|
|
27 0.00000000 -0.40361829 -0.27671310 0.00000000 0.00000000
|
|
28 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
|
|
29 0.00000000 -0.27671310 0.40361829 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.27505947 0.40120629 0.00000000 0.00000000
|
|
32 0.00000000 -0.90251793 -0.61874930 0.00000000 0.00000000
|
|
33 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
|
|
34 0.00000000 -0.40120629 -0.27505947 0.00000000 0.00000000
|
|
35 0.10986905 0.00000000 0.00000000 -0.16843126 1.06708603
|
|
36 14.14511575 0.00000000 0.00000000 -4.45312719 0.63477836
|
|
37 -3.20489706 0.00000000 0.00000000 0.92336921 -0.12143023
|
|
38 -9.34123304 -0.00000000 0.00000000 3.05858561 -0.50356234
|
|
39 -3.74869350 0.00000000 0.00000000 1.12425592 -0.11179162
|
|
40 0.00000000 -0.75461237 1.10069006 0.00000000 0.00000000
|
|
41 0.00000000 -1.10069006 -0.75461237 0.00000000 0.00000000
|
|
42 0.00322517 0.00000000 0.00000000 -0.19353480 -1.42054373
|
|
43 0.00000000 4.99274632 -7.28250217 0.00000000 0.00000000
|
|
44 0.00000000 7.28250217 4.99274632 0.00000000 0.00000000
|
|
45 -0.06255496 0.00000000 0.00000000 1.14336821 9.08682783
|
|
46 0.00000000 -0.36827439 0.53717111 0.00000000 0.00000000
|
|
47 0.00000000 -0.53717111 -0.36827439 0.00000000 0.00000000
|
|
48 -0.00125157 0.00000000 0.00000000 -0.09822889 -0.70678965
|
|
49 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00121512 -0.00177239 0.00000000 0.00000000
|
|
52 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
|
|
53 0.00000000 0.00177239 0.00121512 0.00000000 0.00000000
|
|
54 -0.57004515 0.00000000 0.00000000 0.16238983 -0.02683401
|
|
55 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00102268 0.00149169 0.00000000 0.00000000
|
|
58 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
|
|
59 0.00000000 -0.00149169 -0.00102268 0.00000000 0.00000000
|
|
60 0.93105818 0.00000000 0.00000000 -0.28918533 0.05631965
|
|
61 0.00000000 -2.80056264 4.08494689 0.00000000 0.00000000
|
|
62 0.00000000 -1.82684379 -1.25244969 0.00000000 0.00000000
|
|
63 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
|
|
64 0.00000000 -1.25244969 1.82684379 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -1.25213505 1.82638485 0.00000000 0.00000000
|
|
67 0.00000000 -4.08494689 -2.80056264 -0.00000000 0.00000000
|
|
68 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
|
|
69 0.00000000 -1.82638485 -1.25213505 0.00000000 0.00000000
|
|
70 0.03967130 0.00000000 0.00000000 -0.62768588 -5.05695717
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.64075832 52.91314217 55.54232518
|
|
2 0.00000000 0.00000000 -0.11039224 -25.71512826 -26.83295198
|
|
3 0.00000000 0.00000000 -0.51060783 -31.04962971 -32.93393675
|
|
4 0.00000000 0.00000000 -0.08510937 -14.95248575 -15.49912930
|
|
5 -1.20895555 -0.56453353 0.00000000 0.00000000 0.00000000
|
|
6 -0.56453353 1.20895555 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 1.47267928 0.03808784 -0.00375816
|
|
8 8.00764721 3.73924859 0.00000000 0.00000000 0.00000000
|
|
9 3.73924859 -8.00764721 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -9.30255403 -0.13160636 0.00306720
|
|
11 -0.59659334 -0.27858505 0.00000000 0.00000000 0.00000000
|
|
12 -0.27858505 0.59659334 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.76668279 0.03008236 0.00373813
|
|
14 0.00000000 0.00000000 -0.01437423 3.44769758 3.57750214
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00304725 0.00142295 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.01437423 3.44769758 3.57750214
|
|
18 0.00142295 -0.00304725 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.06549673 3.41966792 3.60352570
|
|
20 0.00000000 0.00000000 0.03549481 3.15205838 3.41154544
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00254314 -0.00118754 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.03549481 3.15205838 3.41154544
|
|
24 -0.00118754 0.00254314 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.08041677 3.19379554 3.37406828
|
|
26 -4.48722304 -2.09535235 0.00000000 0.00000000 0.00000000
|
|
27 -0.93707006 2.00674715 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
|
|
29 -2.00674715 -0.93707006 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -2.00747504 -0.93740995 0.00000000 0.00000000 0.00000000
|
|
32 -2.09535235 4.48722304 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
|
|
34 -0.93740995 2.00747504 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 5.15386259 0.05726353 -0.00075172
|
|
36 0.00000000 0.00000000 -0.25751413 54.78604284 -53.69226406
|
|
37 0.00000000 0.00000000 0.01370479 -26.62044353 25.93463321
|
|
38 0.00000000 0.00000000 0.21881380 -32.16116772 31.84878887
|
|
39 0.00000000 0.00000000 -0.01726143 -15.47485041 14.97632339
|
|
40 0.31710973 0.14807747 0.00000000 0.00000000 0.00000000
|
|
41 0.14807747 -0.31710973 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 0.47919906 -0.03789759 -0.00508278
|
|
43 -1.98726460 -0.92797249 0.00000000 0.00000000 0.00000000
|
|
44 -0.92797249 1.98726460 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -2.68863546 0.13130215 0.00768896
|
|
46 0.16179292 0.07555078 0.00000000 0.00000000 0.00000000
|
|
47 0.07555078 -0.16179292 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.30363583 -0.03016423 0.00269572
|
|
49 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.01058677 0.00494359 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
|
|
53 0.00494359 -0.01058677 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.09019786 3.54140200 -3.48415426
|
|
55 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00895152 -0.00418000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
|
|
59 -0.00418000 0.00895152 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.07213109 3.30793699 -3.26273649
|
|
61 1.09842502 0.51292023 0.00000000 0.00000000 0.00000000
|
|
62 0.22938490 -0.49123060 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
|
|
64 0.49123060 0.22938490 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.49388067 0.23062237 0.00000000 0.00000000 0.00000000
|
|
67 0.51292023 -1.09842502 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
|
|
69 0.23062237 -0.49388067 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 1.44035389 -0.05715268 -0.00277175
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49989253
|
|
2 0.04861854
|
|
3 0.25360993
|
|
4 0.35902171
|
|
5 0.42521897
|
|
6 0.47131734
|
|
7 0.47131734
|
|
8 0.55188480
|
|
9 0.55188480
|
|
10 0.68445798
|
|
11 1.11201737
|
|
12 1.23010562
|
|
13 1.81564527
|
|
14 1.81584677
|
|
15 1.81584677
|
|
16 1.90246292
|
|
17 1.90246292
|
|
18 1.92541559
|
|
19 2.06804616
|
|
20 2.06804616
|
|
21 2.07064577
|
|
22 2.07064577
|
|
23 2.09452985
|
|
24 2.11275447
|
|
25 2.11275447
|
|
26 2.11595042
|
|
27 2.11595042
|
|
28 2.26141177
|
|
29 3.05144259
|
|
30 3.15250851
|
|
31 4.42353774
|
|
32 4.42353774
|
|
33 4.48146412
|
|
34 4.49006448
|
|
35 4.49006448
|
|
36 4.57668980
|
|
37 6.05482156
|
|
38 6.05482156
|
|
39 6.05482232
|
|
40 6.05482232
|
|
41 6.05494744
|
|
42 6.05494744
|
|
43 6.05843119
|
|
44 6.08646641
|
|
45 6.08646641
|
|
46 6.08647242
|
|
47 6.08647242
|
|
48 6.08657655
|
|
49 6.08657655
|
|
50 6.09008192
|
|
51 8.12058283
|
|
52 8.12058283
|
|
53 8.12072146
|
|
54 8.12072146
|
|
55 8.12491315
|
|
56 8.16465376
|
|
57 8.16465376
|
|
58 8.16537144
|
|
59 8.16537144
|
|
60 8.19568542
|
|
61 9.63642104
|
|
62 9.69855949
|
|
63 9.69855949
|
|
64 9.71298881
|
|
65 9.73565727
|
|
66 9.74643519
|
|
67 9.74643519
|
|
68 9.78317248
|
|
69 22.29794712
|
|
70 22.64530146
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49989253
|
|
2 0.04861854
|
|
3 0.25360993
|
|
4 0.35902171
|
|
5 0.42521897
|
|
6 0.47131734
|
|
7 0.47131734
|
|
8 0.55188480
|
|
9 0.55188480
|
|
10 0.68445798
|
|
11 1.11201737
|
|
12 1.23010562
|
|
13 1.81564527
|
|
14 1.81584677
|
|
15 1.81584677
|
|
16 1.90246292
|
|
17 1.90246292
|
|
18 1.92541559
|
|
19 2.06804616
|
|
20 2.06804616
|
|
21 2.07064577
|
|
22 2.07064577
|
|
23 2.09452985
|
|
24 2.11275447
|
|
25 2.11275447
|
|
26 2.11595042
|
|
27 2.11595042
|
|
28 2.26141177
|
|
29 3.05144259
|
|
30 3.15250851
|
|
31 4.42353774
|
|
32 4.42353774
|
|
33 4.48146412
|
|
34 4.49006448
|
|
35 4.49006448
|
|
36 4.57668980
|
|
37 6.05482156
|
|
38 6.05482156
|
|
39 6.05482232
|
|
40 6.05482232
|
|
41 6.05494744
|
|
42 6.05494744
|
|
43 6.05843119
|
|
44 6.08646641
|
|
45 6.08646641
|
|
46 6.08647242
|
|
47 6.08647242
|
|
48 6.08657655
|
|
49 6.08657655
|
|
50 6.09008192
|
|
51 8.12058283
|
|
52 8.12058283
|
|
53 8.12072146
|
|
54 8.12072146
|
|
55 8.12491315
|
|
56 8.16465376
|
|
57 8.16465376
|
|
58 8.16537144
|
|
59 8.16537144
|
|
60 8.19568542
|
|
61 9.63642104
|
|
62 9.69855949
|
|
63 9.69855949
|
|
64 9.71298881
|
|
65 9.73565727
|
|
66 9.74643519
|
|
67 9.74643519
|
|
68 9.78317248
|
|
69 22.29794712
|
|
70 22.64530146
|
|
|
|
Total CPU time for UHF = 1.531 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.804 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.361571 | 9.838850 |
|
|
| 2 | 0.363355 | 9.887381 |
|
|
| 3 | 0.474980 | 12.924877 |
|
|
| 4 | 0.479782 | 13.055528 |
|
|
| 5 | 0.587360 | 15.982871 |
|
|
| 6 | 0.592044 | 16.110341 |
|
|
| 7 | 0.592044 | 16.110341 |
|
|
| 8 | 0.603717 | 16.427982 |
|
|
| 9 | 0.603717 | 16.427982 |
|
|
| 10 | 0.605417 | 16.474233 |
|
|
| 11 | 0.697697 | 18.985289 |
|
|
| 12 | 0.698286 | 19.001322 |
|
|
| 13 | 0.870172 | 23.678594 |
|
|
| 14 | 0.870172 | 23.678594 |
|
|
| 15 | 0.870971 | 23.700336 |
|
|
| 16 | 0.870971 | 23.700336 |
|
|
| 17 | 0.936543 | 25.484641 |
|
|
| 18 | 0.940356 | 25.588388 |
|
|
| 19 | 1.219668 | 33.188854 |
|
|
| 20 | 1.220675 | 33.216266 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.652247 0.425426 0.103054
|
|
3 0.000000 0.000000 -0.446188 0.199084 0.063041
|
|
4 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -1.094996 1.199016 0.469502
|
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
7 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.863026 1.022736 -0.000000 1.790804 0.720760
|
|
9 1.022736 0.863026 -0.000000 1.790804 0.720760
|
|
10 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
11 0.000000 0.000000 -0.089784 0.008061 0.003749
|
|
12 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
13 -0.000456 0.012390 0.000000 0.000154 0.000089
|
|
14 -0.012390 -0.000456 0.000000 0.000154 0.000089
|
|
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 -0.232038 0.053842 0.033754
|
|
19 -0.000000 -0.000000 -0.000250 0.000000 0.000000
|
|
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.838850 eV f = 0.0000 <S**2> = 0.2384
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.691911
|
|
1A -> 3A = -0.106225
|
|
1B -> 2B = 0.691911
|
|
1B -> 3B = 0.106225
|
|
|
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-------------------------------------------------------------
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Excitation n. 2: 9.887381 eV f = 0.1031 <S**2> = 0.2599
|
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-------------------------------------------------------------
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1A -> 2A = 0.693397
|
|
1A -> 5A = 0.120145
|
|
1B -> 2B = -0.693397
|
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1B -> 5B = -0.120145
|
|
|
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-------------------------------------------------------------
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Excitation n. 3: 12.924877 eV f = 0.0630 <S**2> = 0.9835
|
|
-------------------------------------------------------------
|
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1A -> 3A = 0.694301
|
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1A -> 5A = 0.107263
|
|
1B -> 3B = 0.694301
|
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1B -> 5B = -0.107263
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|
|
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-------------------------------------------------------------
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Excitation n. 4: 13.055528 eV f = 0.0000 <S**2> = 0.9843
|
|
-------------------------------------------------------------
|
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1A -> 3A = -0.693464
|
|
1B -> 3B = 0.693464
|
|
|
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-------------------------------------------------------------
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Excitation n. 5: 15.982871 eV f = 0.4695 <S**2> = 0.9521
|
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1A -> 2A = -0.117628
|
|
1A -> 4A = -0.220180
|
|
1A -> 5A = 0.626030
|
|
1A -> 10A = -0.188951
|
|
1B -> 2B = 0.117628
|
|
1B -> 4B = 0.220180
|
|
1B -> 5B = -0.626030
|
|
1B -> 10B = 0.188951
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 6: 16.110341 eV f = 0.0000 <S**2> = 1.0149
|
|
-------------------------------------------------------------
|
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1A -> 6A = -0.376227
|
|
1A -> 7A = -0.578307
|
|
1A -> 8A = 0.129136
|
|
1B -> 6B = -0.480617
|
|
1B -> 7B = 0.494968
|
|
1B -> 8B = -0.146369
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.110341 eV f = 0.0000 <S**2> = 1.0149
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.578307
|
|
1A -> 7A = 0.376227
|
|
1A -> 9A = -0.129136
|
|
1B -> 6B = -0.494968
|
|
1B -> 7B = -0.480617
|
|
1B -> 9B = -0.146369
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.427982 eV f = 0.7208 <S**2> = 0.9883
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.432821
|
|
1A -> 7A = 0.533240
|
|
1A -> 8A = -0.149009
|
|
1B -> 6B = -0.527465
|
|
1B -> 7B = 0.439840
|
|
1B -> 8B = -0.162925
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.427982 eV f = 0.7208 <S**2> = 0.9883
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.533240
|
|
1A -> 7A = -0.432821
|
|
1A -> 9A = 0.149009
|
|
1B -> 6B = -0.439840
|
|
1B -> 7B = -0.527465
|
|
1B -> 9B = -0.162925
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.474233 eV f = 0.0000 <S**2> = 0.8667
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.243590
|
|
1A -> 5A = 0.625091
|
|
1A -> 10A = -0.192071
|
|
1B -> 4B = -0.243590
|
|
1B -> 5B = 0.625091
|
|
1B -> 10B = -0.192071
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.985289 eV f = 0.0037 <S**2> = 0.8832
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.669655
|
|
1A -> 5A = 0.219075
|
|
1B -> 4B = -0.669655
|
|
1B -> 5B = -0.219075
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.001322 eV f = 0.0000 <S**2> = 0.8858
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.660998
|
|
1A -> 5A = 0.244228
|
|
1B -> 4B = 0.660998
|
|
1B -> 5B = 0.244228
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.678594 eV f = 0.0001 <S**2> = 1.0114
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.160919
|
|
1A -> 8A = -0.669720
|
|
1A -> 9A = 0.155072
|
|
1B -> 6B = 0.164997
|
|
1B -> 8B = -0.593576
|
|
1B -> 9B = -0.346757
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.678594 eV f = 0.0001 <S**2> = 1.0114
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.160919
|
|
1A -> 8A = -0.155072
|
|
1A -> 9A = -0.669720
|
|
1B -> 7B = -0.164997
|
|
1B -> 8B = -0.346757
|
|
1B -> 9B = 0.593576
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.700336 eV f = 0.0000 <S**2> = 0.9853
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.147370
|
|
1A -> 8A = -0.673208
|
|
1A -> 9A = 0.154104
|
|
1B -> 6B = -0.151179
|
|
1B -> 8B = 0.597194
|
|
1B -> 9B = 0.346867
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.700336 eV f = 0.0000 <S**2> = 0.9853
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.147370
|
|
1A -> 8A = 0.154104
|
|
1A -> 9A = 0.673208
|
|
1B -> 7B = -0.151179
|
|
1B -> 8B = -0.346867
|
|
1B -> 9B = 0.597194
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.484641 eV f = 0.0000 <S**2> = 1.0495
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.184543
|
|
1A -> 10A = -0.677205
|
|
1B -> 5B = -0.184543
|
|
1B -> 10B = -0.677205
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.588388 eV f = 0.0338 <S**2> = 0.9356
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.183080
|
|
1A -> 10A = -0.678046
|
|
1B -> 5B = 0.183080
|
|
1B -> 10B = 0.678046
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.188854 eV f = 0.0000 <S**2> = 1.0166
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.686122
|
|
1A -> 12A = 0.153804
|
|
1B -> 11B = -0.686122
|
|
1B -> 12B = 0.153804
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.216266 eV f = 0.0000 <S**2> = 0.9848
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.684506
|
|
1A -> 12A = -0.160967
|
|
1B -> 11B = -0.684506
|
|
1B -> 12B = 0.160967
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.114797
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 18.360 seconds
|
|
|