2585 lines
185 KiB
Plaintext
2585 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000092 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.046282 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 6.1416099077
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------------------
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Nuclear repulsion energy = 0.1628237571
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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 = 0.956 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 | -0.8029338034 | -0.3975021892 | 1.000000 |
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| 2 | -0.8688315405 | -0.4095998520 | 0.082207 |
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| 3 | -0.9559597526 | -0.5155731649 | 0.073352 |
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| 4 | -0.9928367718 | -0.5838986469 | 0.029813 |
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| 5 | -0.9989858463 | -0.6090089603 | 0.009963 |
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| 6 | -0.9998213077 | -0.6184591811 | 0.003912 |
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| 7 | -0.9999364774 | -0.6221957740 | 0.001608 |
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| 8 | -0.9999530604 | -0.6236947963 | 0.000654 |
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| 9 | -0.9999555336 | -0.6242969856 | 0.000264 |
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| 10 | -0.9999559110 | -0.6245384495 | 0.000106 |
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| 11 | -0.9999559694 | -0.6246350566 | 0.000043 |
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| 12 | -0.9999559785 | -0.6246736347 | 0.000017 |
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| 13 | -0.9999559799 | -0.6246890171 | 0.000007 |
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| 14 | -0.9999559801 | -0.6246951437 | 0.000003 |
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| 15 | -0.9999559802 | -0.6246975817 | 0.000001 |
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| 16 | -0.9999559802 | -0.6246985512 | 0.000000 |
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| 17 | -0.9999559802 | -0.6246989366 | 0.000000 |
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| 18 | -0.9999559802 | -0.6246990897 | 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: -1.3257008491 au
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One-electron a energy: -0.6628504246 au
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One-electron b energy: -0.6628504246 au
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Kinetic energy: 0.9992279401 au
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Kinetic a energy: 0.4996139700 au
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Kinetic b energy: 0.4996139700 au
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Potential energy: -2.3249287892 au
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Potential a energy: -1.1624643946 au
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Potential b energy: -1.1624643946 au
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-------------------------------------------------
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Two-electron energy: 0.1629211118 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1629211118 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7876202015 au
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Hartree aa energy: 0.3123495449 au
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Hartree ab energy: 0.1629211118 au
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Hartree bb energy: 0.3123495449 au
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Exchange energy: -0.6246990897 au
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Exchange a energy: -0.3123495449 au
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Exchange b energy: -0.3123495449 au
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-------------------------------------------------
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Electronic energy: -1.1627797373 au
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Nuclear repulsion: 0.1628237571 au
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UHF energy: -0.9999559802 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603769 eV
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UHF LUMO a energy: 1.278443 eV
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UHF HOMOa-LUMOa gap: 14.882213 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603769 eV
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UHF LUMO b energy: 1.278443 eV
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UHF HOMOb-LUMOb gap : 14.882213 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.233851
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<S**2> (exact) : 0.000000
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<S**2> : 0.997523
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-------------------------------------------------
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Dipole moment (Debye)
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X Y Z Tot.
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-0.000000 -0.000000 -0.000000 0.000000
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-------------------------------------------------
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-----------------------------------------
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UHF spin-up orbital coefficients
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-----------------------------------------
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1 2 3 4 5
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1 0.00785326 -0.72443190 -0.09511785 0.06096898 -0.13343009
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2 -0.00053892 -0.01951783 -0.00607202 -0.35354689 -0.10784603
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3 -0.00404082 0.77012128 0.04331466 2.89854539 1.01059427
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4 0.00017182 -0.86801710 -0.20435977 -1.80991475 -0.57935243
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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 0.00018554 0.00188155 0.01877368 -0.02119479 0.50688573
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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 -0.00032258 -0.00685137 -0.06568354 0.07787268 -1.84788033
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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 0.00024929 0.00215568 0.05614769 -0.03084205 0.89933035
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14 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
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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 0.00005062 -0.00878976 0.00004655 -0.02453423 -0.00836102
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00005503 -0.00881101 0.00157406 -0.02367869 -0.01311651
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20 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
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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 0.00022497 -0.07790558 0.00235507 -0.31206225 -0.12410317
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00030443 -0.07783486 -0.00236494 -0.31536234 -0.10382785
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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 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
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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 0.00007928 0.00126636 0.01200860 -0.01388764 0.33173094
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00022126 0.00283772 0.02598834 -0.03143742 0.74344304
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36 1.01058597 0.06252165 0.06582806 0.03938781 -0.10724778
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37 -0.00495154 -0.00406815 0.23954077 0.04308065 -0.02269720
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38 -0.00768011 0.09483612 -2.58486821 -0.31717928 0.31099211
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39 -0.00258763 -0.03367536 2.02668967 0.33803459 -0.08509426
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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
|
|
42 -0.00005574 0.01005594 0.02440459 0.11640486 -0.61935143
|
|
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
|
|
45 0.00019947 -0.03379262 -0.08777734 -0.41566762 2.24032627
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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
|
|
48 -0.00009592 0.02933124 0.04421053 0.26483529 -1.20625922
|
|
49 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
|
|
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
|
|
52 0.00072062 -0.00109537 0.02364149 0.00208834 -0.00326816
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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54 0.00071825 -0.00149858 0.02369921 0.00091352 -0.00684614
|
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55 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
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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 0.00094243 -0.01125637 0.27287938 0.02874803 -0.04852357
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00095502 -0.01062455 0.27237248 0.03154901 -0.03361996
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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 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
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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
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00003618 0.00636485 0.01601965 0.07540737 -0.40368091
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00008266 0.01403863 0.03579485 0.16781434 -0.90409747
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|
6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
|
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5 -0.01257371 0.14203019 0.22380302 0.75001281 0.00000000
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6 0.14203019 0.01257371 0.75001281 -0.22380302 0.00000000
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|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.58431543
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8 0.04580106 -0.51736000 -0.81514917 -2.73174292 0.00000000
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|
9 -0.51736000 -0.04580106 -2.73174292 0.81514917 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 2.12707383
|
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11 -0.02224353 0.25125867 0.43738918 1.46578670 0.00000000
|
|
12 0.25125867 0.02224353 1.46578670 -0.43738918 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.26413974
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00006082 -0.00068701 0.00003175 0.00010639 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
|
|
18 -0.00068701 -0.00006082 0.00010639 -0.00003175 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00025441 0.00287371 -0.00013528 -0.00045336 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
|
|
24 0.00287371 0.00025441 -0.00045336 0.00013528 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
|
|
26 -0.01844240 0.20832177 0.32641389 1.09388424 0.00000000
|
|
27 0.09316433 0.00824769 0.48919990 -0.14597673 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
|
|
29 -0.00824769 0.09316433 0.14597673 0.48919990 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.00826736 0.09338652 0.14596709 0.48916759 0.00000000
|
|
32 0.20832177 0.01844240 1.09388424 -0.32641389 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.37921477
|
|
34 0.09338652 0.00826736 0.48916759 -0.14596709 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.84672552
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
|
|
40 -0.06387116 0.72147644 -0.02800977 -0.09386687 0.00000000
|
|
41 0.72147644 0.06387116 -0.09386687 0.02800977 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.32775944
|
|
43 0.23057418 -2.60452184 0.10078151 0.33774087 0.00000000
|
|
44 -2.60452184 -0.23057418 0.33774087 -0.10078151 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.17527084
|
|
46 -0.13043511 1.47337004 -0.06636628 -0.22240790 0.00000000
|
|
47 1.47337004 0.13043511 -0.22240790 0.06636628 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.84806876
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00001040 0.00011753 0.00021895 0.00073375 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
|
|
53 0.00011753 0.00001040 0.00073375 -0.00021895 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00004443 -0.00050189 -0.00095320 -0.00319437 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
|
|
59 -0.00050189 -0.00004443 -0.00319437 0.00095320 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
|
|
61 -0.09296757 1.05014386 -0.04038004 -0.13532234 0.00000000
|
|
62 0.46963861 0.04157636 -0.06051799 0.01805850 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
|
|
64 -0.04157636 0.46963861 -0.01805850 -0.06051799 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.04157987 0.46967824 -0.01798815 -0.06028222 0.00000000
|
|
67 1.05014386 0.09296757 -0.13532234 0.04038004 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.21074288
|
|
69 0.46967824 0.04157987 -0.06028222 0.01798815 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46934790
|
|
11 12 13 14 15
|
|
1 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
|
|
2 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
|
|
3 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
|
|
4 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.05558916 0.48550804
|
|
6 0.00000000 0.00000000 0.00000000 0.48550804 -0.05558916
|
|
7 -0.10371019 0.01868634 1.27626300 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.20928965 -1.82790683
|
|
9 0.00000000 0.00000000 0.00000000 -1.82790683 0.20928965
|
|
10 0.38181450 -0.07042614 -4.80438325 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.03647561 0.31857296
|
|
12 0.00000000 0.00000000 0.00000000 0.31857296 -0.03647561
|
|
13 -0.13660143 -0.03760821 0.79160651 0.00000000 0.00000000
|
|
14 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
|
|
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16 0.00000000 0.00000000 0.00868041 0.00813906 0.00000000
|
|
17 0.00045564 0.00004898 0.00000000 0.00000000 0.06285941
|
|
18 0.00000000 0.00000000 0.00813906 -0.00868041 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.13876543
|
|
20 0.00021592 0.00002321 0.00000000 0.00000000 -0.04503501
|
|
21 -0.00002680 0.00024932 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00411361 -0.00385707 0.00000000
|
|
23 -0.00021592 -0.00002321 0.00000000 0.00000000 -0.04503501
|
|
24 0.00000000 0.00000000 -0.00385707 0.00411361 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.05045984
|
|
26 0.00000000 0.00000000 0.00543472 0.00509578 0.00000000
|
|
27 0.00000000 0.00000000 0.00227890 -0.00243048 0.00000000
|
|
28 -0.00000090 -0.00000010 0.00000000 0.00000000 -0.02742596
|
|
29 0.00000000 0.00000000 0.00243048 0.00227890 0.00000000
|
|
30 0.00000011 -0.00000104 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00244899 0.00229626 0.00000000
|
|
32 0.00000000 0.00000000 0.00509578 -0.00543472 0.00000000
|
|
33 0.00000090 0.00000010 0.00000000 0.00000000 -0.02742596
|
|
34 0.00000000 0.00000000 0.00229626 -0.00244899 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.06213535
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.06490397
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.03140646
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.01158651
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.03630694
|
|
40 0.00000000 0.00000000 -0.00007015 -0.00006578 0.00000000
|
|
41 0.00000000 0.00000000 -0.00006578 0.00007015 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01853945
|
|
43 0.00000000 0.00000000 0.00015612 0.00014638 0.00000000
|
|
44 0.00000000 0.00000000 0.00014638 -0.00015612 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.05066911
|
|
46 0.00000000 0.00000000 -0.00005188 -0.00004865 0.00000000
|
|
47 0.00000000 0.00000000 -0.00004865 0.00005188 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.01452375
|
|
49 -1.05377779 -0.11327188 0.00000000 0.00000000 0.60711695
|
|
50 0.13079510 -1.21679778 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000000 0.00000000 -0.89270786 -0.83703451 0.00000000
|
|
52 1.05377779 0.11327188 -0.00000000 0.00000000 0.60711695
|
|
53 -0.00000000 -0.00000000 -0.83703451 0.89270786 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.21762474
|
|
55 0.51342473 0.05518866 0.00000000 0.00000000 -0.29623234
|
|
56 -0.06372638 0.59285182 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.43495483 0.40782905 0.00000000
|
|
58 -0.51342473 -0.05518866 0.00000000 0.00000000 -0.29623234
|
|
59 0.00000000 0.00000000 0.40782905 -0.43495483 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59514001
|
|
61 0.00000000 0.00000000 -0.00004535 -0.00004252 0.00000000
|
|
62 0.00000000 0.00000000 -0.00001902 0.00002028 0.00000000
|
|
63 0.00000486 0.00000052 0.00000000 0.00000000 -0.00801567
|
|
64 0.00000000 0.00000000 -0.00002028 -0.00001902 0.00000000
|
|
65 -0.00000060 0.00000561 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00001878 -0.00001760 0.00000000
|
|
67 0.00000000 0.00000000 -0.00004252 0.00004535 0.00000000
|
|
68 -0.00000486 -0.00000052 0.00000000 0.00000000 -0.00801567
|
|
69 0.00000000 0.00000000 -0.00001760 0.00001878 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01920370
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04648210
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02746043
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.01411885
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04089636
|
|
5 0.00000000 0.00000000 -0.00006070 0.00026658 0.00000000
|
|
6 0.00000000 0.00000000 -0.00026658 -0.00006070 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.03554156
|
|
8 0.00000000 0.00000000 0.00013169 -0.00057832 0.00000000
|
|
9 0.00000000 0.00000000 0.00057832 0.00013169 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.08944399
|
|
11 0.00000000 0.00000000 -0.00003753 0.00016482 0.00000000
|
|
12 0.00000000 0.00000000 -0.00016482 -0.00003753 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.02456261
|
|
14 0.94180551 -0.48532878 0.00000000 -0.00000000 -0.60785295
|
|
15 0.56040940 1.08750333 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000000 0.00000000 0.27161959 -1.19280976 0.00000000
|
|
17 -0.94180551 0.48532878 0.00000000 0.00000000 -0.60785295
|
|
18 0.00000000 0.00000000 1.19280976 0.27161959 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.21635780
|
|
20 -0.45677553 0.23538438 0.00000000 0.00000000 0.29196245
|
|
21 -0.27179847 -0.52743895 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.13173779 0.57852277 0.00000000
|
|
23 0.45677553 -0.23538438 0.00000000 0.00000000 0.29196245
|
|
24 0.00000000 0.00000000 -0.57852277 -0.13173779 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59560884
|
|
26 0.00000000 0.00000000 -0.00004100 0.00018007 0.00000000
|
|
27 0.00000000 0.00000000 -0.00008053 -0.00001834 0.00000000
|
|
28 0.00000480 -0.00000247 0.00000000 0.00000000 -0.01381363
|
|
29 0.00000000 0.00000000 -0.00001834 0.00008053 0.00000000
|
|
30 0.00000285 0.00000554 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.00001742 0.00007652 0.00000000
|
|
32 0.00000000 0.00000000 -0.00018007 -0.00004100 0.00000000
|
|
33 -0.00000480 0.00000247 0.00000000 0.00000000 -0.01381363
|
|
34 0.00000000 0.00000000 -0.00007652 -0.00001742 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.03232611
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.07523392
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01396642
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.11591505
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02651881
|
|
40 0.00000000 0.00000000 0.00209339 -0.00919305 0.00000000
|
|
41 0.00000000 0.00000000 0.00919305 0.00209339 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.07943335
|
|
43 0.00000000 0.00000000 -0.00442232 0.01942048 0.00000000
|
|
44 0.00000000 0.00000000 -0.01942048 -0.00442232 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.17734832
|
|
46 0.00000000 0.00000000 0.00119026 -0.00522701 0.00000000
|
|
47 0.00000000 0.00000000 0.00522701 0.00119026 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.04810508
|
|
49 -0.00041010 0.00021133 0.00000000 0.00000000 0.07175418
|
|
50 -0.00024402 -0.00047354 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00266009 -0.01168172 0.00000000
|
|
52 0.00041010 -0.00021133 0.00000000 0.00000000 0.07175418
|
|
53 0.00000000 0.00000000 0.01168172 0.00266009 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.13093767
|
|
55 0.00020440 -0.00010533 0.00000000 0.00000000 -0.02016322
|
|
56 0.00012163 0.00023602 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00132534 0.00582017 0.00000000
|
|
58 -0.00020440 0.00010533 0.00000000 0.00000000 -0.02016322
|
|
59 0.00000000 0.00000000 -0.00582017 -0.00132534 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.08141794
|
|
61 0.00000000 0.00000000 0.00138006 -0.00606051 0.00000000
|
|
62 0.00000000 0.00000000 0.00271034 0.00061718 0.00000000
|
|
63 -0.00000091 0.00000047 0.00000000 0.00000000 -0.02557420
|
|
64 0.00000000 0.00000000 0.00061718 -0.00271034 0.00000000
|
|
65 -0.00000054 -0.00000105 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00062300 -0.00273590 0.00000000
|
|
67 0.00000000 0.00000000 0.00606051 0.00138006 0.00000000
|
|
68 0.00000091 -0.00000047 0.00000000 0.00000000 -0.02557420
|
|
69 0.00000000 0.00000000 0.00273590 0.00062300 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.05826827
|
|
61 62 63 64 65
|
|
1 -4.15572918 -5.69559376 -0.00000000 0.00000000 13.09460746
|
|
2 1.00984889 1.28613709 0.00000000 0.00000000 -2.92375045
|
|
3 2.67716307 3.78206942 0.00000000 0.00000000 -8.67081076
|
|
4 1.13805932 1.46681235 0.00000000 0.00000000 -3.46042007
|
|
5 0.00000000 0.00000000 0.01479848 -0.20612022 0.00000000
|
|
6 0.00000000 0.00000000 0.20612022 0.01479848 0.00000000
|
|
7 0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
|
|
8 0.00000000 0.00000000 -0.10351081 1.44174750 0.00000000
|
|
9 0.00000000 0.00000000 -1.44174750 -0.10351081 -0.00000000
|
|
10 -1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
|
|
11 0.00000000 0.00000000 0.00708255 -0.09864909 0.00000000
|
|
12 0.00000000 0.00000000 0.09864909 0.00708255 0.00000000
|
|
13 0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
|
|
14 0.13865186 0.21471816 0.00000000 0.00000000 -0.53468640
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00026917 -0.00374917 0.00000000
|
|
17 0.13865186 0.21471816 0.00000000 0.00000000 -0.53468640
|
|
18 0.00000000 0.00000000 0.00374917 0.00026917 0.00000000
|
|
19 0.14530274 0.24394203 0.00000000 0.00000000 -0.52443904
|
|
20 -0.25478990 -0.36094009 0.00000000 0.00000000 0.86001382
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00021675 0.00301897 0.00000000
|
|
23 -0.25478990 -0.36094009 0.00000000 0.00000000 0.86001382
|
|
24 0.00000000 0.00000000 -0.00301897 -0.00021675 0.00000000
|
|
25 -0.25690943 -0.38607276 0.00000000 0.00000000 0.85235471
|
|
26 0.00000000 0.00000000 0.05872481 -0.81794688 0.00000000
|
|
27 0.00000000 0.00000000 0.36579696 0.02626253 0.00000000
|
|
28 0.26650943 0.99187591 -0.00000000 0.00000000 0.45798989
|
|
29 0.00000000 0.00000000 0.02626253 -0.36579696 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.02621568 -0.36514443 0.00000000
|
|
32 0.00000000 0.00000000 0.81794688 0.05872481 0.00000000
|
|
33 0.26650943 0.99187591 -0.00000000 0.00000000 0.45798989
|
|
34 0.00000000 0.00000000 0.36514443 0.02621568 0.00000000
|
|
35 0.59308871 2.21307823 -0.00000000 0.00000000 1.02173660
|
|
36 -14.07562376 4.40002916 0.00000000 0.00000000 -2.07679235
|
|
37 3.20162458 -0.92932006 0.00000000 0.00000000 0.42283104
|
|
38 9.29989703 -2.98478090 0.00000000 0.00000000 1.41658631
|
|
39 3.72372482 -1.13231104 0.00000000 0.00000000 0.51156411
|
|
40 0.00000000 0.00000000 0.09689116 -1.34954583 0.00000000
|
|
41 0.00000000 0.00000000 1.34954583 0.09689116 0.00000000
|
|
42 -0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
|
|
43 0.00000000 0.00000000 -0.64055600 8.92196674 0.00000000
|
|
44 0.00000000 -0.00000000 -8.92196674 -0.64055600 -0.00000000
|
|
45 1.44850616 6.62188251 -0.00000000 0.00000000 3.49755960
|
|
46 0.00000000 0.00000000 0.04734851 -0.65949247 0.00000000
|
|
47 0.00000000 0.00000000 0.65949247 0.04734851 0.00000000
|
|
48 -0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
|
|
49 0.54839458 -0.19741170 0.00000000 0.00000000 0.09682915
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00003883 0.00054087 0.00000000
|
|
52 0.54839458 -0.19741170 0.00000000 0.00000000 0.09682915
|
|
53 0.00000000 0.00000000 -0.00054087 -0.00003883 0.00000000
|
|
54 0.55615136 -0.18812068 0.00000000 0.00000000 0.10272548
|
|
55 -0.91705602 0.30611501 0.00000000 0.00000000 -0.14141983
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00003163 -0.00044055 0.00000000
|
|
58 -0.91705602 0.30611501 0.00000000 0.00000000 -0.14141983
|
|
59 0.00000000 0.00000000 0.00044055 0.00003163 0.00000000
|
|
60 -0.92270965 0.30002454 0.00000000 0.00000000 -0.14934592
|
|
61 0.00000000 0.00000000 0.35920938 -5.00323803 0.00000000
|
|
62 0.00000000 0.00000000 2.23751607 0.16064332 0.00000000
|
|
63 -0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
|
64 0.00000000 0.00000000 0.16064332 -2.23751607 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.16063635 -2.23741901 0.00000000
|
|
67 0.00000000 0.00000000 5.00323803 0.35920938 0.00000000
|
|
68 -0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
|
69 0.00000000 0.00000000 2.23741901 0.16063635 0.00000000
|
|
70 -0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.43266862 53.07158157 55.30251221
|
|
2 0.00000000 0.00000000 0.06741726 -25.76146484 -26.75297444
|
|
3 0.00000000 0.00000000 0.37845104 -31.21383169 -32.71746656
|
|
4 0.00000000 0.00000000 0.04143984 -14.97424803 -15.45642677
|
|
5 0.54312914 1.22799802 0.00000000 0.00000000 0.00000000
|
|
6 1.22799802 -0.54312914 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.29455020 0.04964842 0.01603483
|
|
8 -3.60722428 -8.15582150 0.00000000 0.00000000 0.00000000
|
|
9 -8.15582150 3.60722428 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.16403691 -0.18468534 -0.06124521
|
|
11 0.26738415 0.60454721 0.00000000 0.00000000 0.00000000
|
|
12 0.60454721 -0.26738415 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.66366498 0.00647437 0.04347991
|
|
14 0.00000000 0.00000000 0.00881744 3.44879218 3.57394833
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00028863 -0.00065259 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.00881744 3.44879218 3.57394833
|
|
18 -0.00065259 0.00028863 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.04142039 3.44598506 3.57261726
|
|
20 0.00000000 0.00000000 -0.02970419 3.19041704 3.36433870
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00023419 0.00052949 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.02970419 3.19041704 3.36433870
|
|
24 0.00052949 -0.00023419 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.05737100 3.19036445 3.37138016
|
|
26 2.02281917 4.57353099 0.00000000 0.00000000 0.00000000
|
|
27 2.04534524 -0.90463223 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.02003593 0.03879796 0.01041125
|
|
29 0.90463223 2.04534524 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.90468276 2.04545947 0.00000000 0.00000000 0.00000000
|
|
32 4.57353099 -2.02281917 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.02003593 0.03879796 0.01041125
|
|
34 2.04545947 -0.90468276 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.52276492 0.08929282 0.02179962
|
|
36 0.00000000 0.00000000 -0.13329572 54.47952977 -53.91251598
|
|
37 0.00000000 0.00000000 0.04624611 -26.44315013 26.07897903
|
|
38 0.00000000 0.00000000 0.00587585 -32.04763079 31.90055283
|
|
39 0.00000000 0.00000000 0.11296878 -15.36754965 15.06416556
|
|
40 -0.10274630 -0.23230618 0.00000000 0.00000000 0.00000000
|
|
41 -0.23230618 0.10274630 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.89321132 -0.05001801 0.01475744
|
|
43 0.65042804 1.47059750 0.00000000 0.00000000 0.00000000
|
|
44 1.47059750 -0.65042804 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 5.37002180 0.18607596 -0.05649852
|
|
46 -0.05138831 -0.11618738 0.00000000 0.00000000 0.00000000
|
|
47 -0.11618738 0.05138831 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.47098609 -0.00758085 0.04330238
|
|
49 0.00000000 0.00000000 0.02120448 3.53996624 -3.48385237
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00145509 -0.00328992 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.02120448 3.53996624 -3.48385237
|
|
53 -0.00328992 0.00145509 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.02011281 3.53712829 -3.48259418
|
|
55 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00119412 0.00269987 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.01330901 3.27644900 -3.28109939
|
|
59 0.00269987 -0.00119412 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.02205735 3.27658099 -3.28813730
|
|
61 -0.36095111 -0.81609920 0.00000000 0.00000000 0.00000000
|
|
62 -0.36497066 0.16142224 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
|
|
64 -0.16142224 -0.36497066 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.16168436 -0.36556328 0.00000000 0.00000000 0.00000000
|
|
67 -0.81609920 0.36095111 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.31227067 -0.03902379 0.00941669
|
|
69 -0.36556328 0.16168436 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.94195417 -0.08976276 0.01950697
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 1.01058597 -0.06252165 0.06582806 0.03938781 -0.10724778
|
|
2 -0.00495154 0.00406815 0.23954077 0.04308065 -0.02269720
|
|
3 -0.00768011 -0.09483612 -2.58486821 -0.31717928 0.31099211
|
|
4 -0.00258763 0.03367536 2.02668967 0.33803459 -0.08509426
|
|
5 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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70 -0.00022126 0.00283772 -0.02598834 0.03143742 -0.74344304
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.03049860
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.05266040
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.55525016
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.50701915
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5 0.69849566 0.19160266 0.00422955 0.09786545 0.00000000
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6 0.19160266 -0.69849566 0.09786545 -0.00422955 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.32775944
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8 -2.52156151 -0.69168347 -0.01521826 -0.35212812 0.00000000
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9 -0.69168347 2.52156151 -0.35212812 0.01521826 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.17527084
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12 0.39128322 -1.42643963 0.23188214 -0.01002148 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.84806876
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00011379 -0.00003121 0.00003306 0.00076500 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 0.00219429
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.00872356
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00048590 0.00013329 -0.00014394 -0.00333045 0.00000000
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23 0.00000000 0.00000000 0.00000000 0.00000000 0.06626775
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24 0.00013329 -0.00048590 -0.00333045 0.00014394 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.03577420
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26 1.01669423 0.27888695 0.00609749 0.14108687 0.00000000
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27 0.12472203 -0.45467948 0.06309597 -0.00272688 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.21074288
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29 0.45467948 0.12472203 0.00272688 0.06309597 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.45471785 0.12473256 0.00271626 0.06285015 0.00000000
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32 0.27888695 -1.01669423 0.14108687 -0.00609749 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.21074288
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34 0.12473256 -0.45471785 0.06285015 -0.00271626 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.46934790
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.01296439
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07208666
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.60420692
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.50998527
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40 0.13750618 0.03771899 -0.03379482 -0.78196222 0.00000000
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41 0.03771899 -0.13750618 -0.78196222 0.03379482 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.58431543
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43 -0.50088083 -0.13739541 0.12308958 2.84811104 0.00000000
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44 -0.13739541 0.50088083 2.84811104 -0.12308958 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -2.12707383
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46 0.24325548 0.06672682 -0.06604687 -1.52822700 0.00000000
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47 0.06672682 -0.24325548 -1.52822700 0.06604687 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 1.26413974
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00066512 0.00018245 0.00000479 0.00011092 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254753
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53 0.00018245 -0.00066512 0.00011092 -0.00000479 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00709847
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55 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.00278218 -0.00076317 -0.00002043 -0.00047267 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 -0.06629986
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59 -0.00076317 0.00278218 -0.00047267 0.00002043 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.04551815
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61 0.20168622 0.05532406 -0.04928932 -1.14048206 0.00000000
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62 0.02474167 -0.09019682 -0.51003908 0.02204285 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 0.37921477
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64 0.09019682 0.02474167 -0.02204285 -0.51003908 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.09041194 0.02480068 -0.02204140 -0.51000539 0.00000000
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67 0.05532406 -0.20168622 -1.14048206 0.04928932 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 0.37921477
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69 0.02480068 -0.09041194 -0.51000539 0.02204140 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.84672552
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11 12 13 14 15
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1 2.90644024 0.27131607 -0.00128653 0.00000000 0.00000000
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2 1.31104524 0.19194048 0.06557388 0.00000000 0.00000000
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3 -6.82499894 -0.76865729 -0.05740309 0.00000000 0.00000000
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4 0.75836841 0.22661574 0.00247638 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 -1.76397221 -1.31383915
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6 0.00000000 0.00000000 0.00000000 -1.31383915 1.76397221
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7 -0.04221835 0.09804554 1.76767432 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 6.69722847 4.98821970
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9 0.00000000 0.00000000 0.00000000 4.98821970 -6.69722847
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10 0.15882784 -0.36153991 -6.70378897 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 -1.27558601 -0.95008006
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12 0.00000000 0.00000000 0.00000000 -0.95008006 1.27558601
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13 0.00686558 0.13453713 1.23477006 0.00000000 0.00000000
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14 0.06044028 0.00377581 0.00297740 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 0.00079292 0.00059058
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17 0.06044028 0.00377581 0.00297740 0.00000000 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00059058 -0.00079292
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19 0.06285448 0.00218763 -0.01397144 0.00000000 0.00000000
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20 0.97991511 0.09654415 -0.03779363 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 -0.00510687 -0.00380369
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23 0.97991511 0.09654415 -0.03779363 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 -0.00380369 0.00510687
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25 0.96785307 0.09999149 0.06932471 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 -2.60711927 -1.94183068
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27 0.00000000 0.00000000 0.00000000 -0.86841308 1.16593918
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28 -0.02872120 0.06423373 1.16916581 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 -1.16593918 -0.86841308
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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 -1.16601581 -0.86847015
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32 0.00000000 0.00000000 0.00000000 -1.94183068 2.60711927
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33 -0.02872120 0.06423373 1.16916581 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 -0.86847015 1.16601581
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35 -0.06486670 0.14532482 2.61640388 0.00000000 0.00000000
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36 0.43127739 -2.98063882 -0.00951739 0.00000000 0.00000000
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37 0.12009206 -1.29397921 0.04963165 0.00000000 0.00000000
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38 -0.83900605 6.72249823 0.03852245 0.00000000 0.00000000
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39 -0.07154593 -0.65600926 -0.07942698 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 -0.39191664 -0.29190676
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41 0.00000000 0.00000000 0.00000000 -0.29190676 0.39191664
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42 0.10371019 -0.01868634 -1.27626300 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 1.47554117 1.09901037
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44 0.00000000 0.00000000 0.00000000 1.09901037 -1.47554117
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45 -0.38181450 0.07042614 4.80438325 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.25716164 -0.19153875
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47 0.00000000 0.00000000 0.00000000 -0.19153875 0.25716164
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48 0.13660143 0.03760821 -0.79160651 0.00000000 0.00000000
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49 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00334468 -0.00249118
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52 0.01062138 -0.06207828 0.00594425 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.00249118 0.00334468
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54 0.01283514 -0.06410187 -0.02058688 0.00000000 0.00000000
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55 0.13886959 -1.00576009 -0.06415545 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 0.02063756 0.01537124
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58 0.13886959 -1.00576009 -0.06415545 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.01537124 -0.02063756
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60 0.13192450 -0.99471167 0.09801871 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -0.58031870 -0.43223211
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62 0.00000000 0.00000000 0.00000000 -0.19330008 0.25952641
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63 0.06811405 -0.01323344 -0.84495646 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.25952641 -0.19330008
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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 -0.25989254 -0.19357278
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67 0.00000000 0.00000000 0.00000000 -0.43223211 0.58031870
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68 0.06811405 -0.01323344 -0.84495646 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 -0.19357278 0.25989254
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70 0.15407240 -0.02981294 -1.89269573 0.00000000 0.00000000
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16 17 18 19 20
|
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1 0.00000000 0.00000000 0.04123486 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.03615760 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.25820887 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.17561708 0.00000000 0.00000000
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5 -0.02152227 0.48532735 0.00000000 0.00000000 0.00000000
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6 -0.48532735 -0.02152227 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.21462659 0.00000000 0.00000000
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8 0.08204292 -1.85006832 0.00000000 0.00000000 0.00000000
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9 1.85006832 0.08204292 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -4.63843157 0.00000000 0.00000000
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11 -0.01647865 0.37159365 0.00000000 0.00000000 0.00000000
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12 -0.37159365 -0.01647865 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.99399249 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.03166397 0.12725920 0.00008568
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15 0.00000000 0.00000000 0.00000000 -0.00009893 0.14694627
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16 -0.00029661 0.00668849 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 -0.03166397 -0.12725920 -0.00008568
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18 -0.00668849 -0.00029661 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 0.06804449 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.26531943 -0.93424910 -0.00062898
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21 0.00000000 0.00000000 0.00000000 0.00072628 -1.07877794
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22 0.00197750 -0.04459254 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 0.26531943 0.93424910 0.00062898
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24 0.04459254 0.00197750 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 -0.43086838 0.00000000 0.00000000
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26 -0.03171055 0.71507308 0.00000000 0.00000000 0.00000000
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27 -0.31979040 -0.01418139 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.79973855 0.00000497 0.00000000
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29 -0.01418139 0.31979040 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000574
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31 -0.01416006 0.31930934 0.00000000 0.00000000 0.00000000
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32 -0.71507308 -0.03171055 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.79973855 -0.00000497 -0.00000000
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34 -0.31930934 -0.01416006 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.78425489 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.01157896 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.05316308 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.20696980 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.15946791 0.00000000 0.00000000
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40 0.09884089 -2.22886248 0.00000000 0.00000000 0.00000000
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41 2.22886248 0.09884089 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.64434080 0.00000000 0.00000000
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43 -0.37346510 8.42163982 0.00000000 0.00000000 0.00000000
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44 -8.42163982 -0.37346510 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -6.22867737 0.00000000 0.00000000
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46 0.06926012 -1.56181615 0.00000000 0.00000000 0.00000000
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47 1.56181615 0.06926012 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.24007460 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.01926569 0.00012030 0.00000008
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50 0.00000000 0.00000000 0.00000000 -0.00000009 0.00013892
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51 -0.00005540 0.00124926 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.01926569 -0.00012030 -0.00000008
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53 -0.00124926 -0.00005540 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.03716053 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.14801804 -0.00084015 -0.00000057
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56 0.00000000 0.00000000 0.00000000 0.00000065 -0.00097012
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57 0.00035333 -0.00796768 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.14801804 0.00084015 0.00000057
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59 0.00796768 0.00035333 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.23022965 0.00000000 0.00000000
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61 0.14589965 -3.29003774 0.00000000 0.00000000 0.00000000
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62 1.47134961 0.06524831 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.08363209 0.00000079 0.00000000
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64 0.06524831 -1.47134961 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000091
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66 0.06524344 -1.47123991 0.00000000 0.00000000 0.00000000
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67 3.29003774 0.14589965 0.00000000 0.00000000 0.00000000
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|
|
1 -14.07562376 -4.40002916 0.00000000 0.00000000 2.07679235
|
|
2 3.20162458 0.92932006 0.00000000 0.00000000 -0.42283104
|
|
3 9.29989703 2.98478090 0.00000000 0.00000000 -1.41658631
|
|
4 3.72372482 1.13231104 0.00000000 0.00000000 -0.51156411
|
|
5 0.00000000 0.00000000 -0.76058390 1.11900579 0.00000000
|
|
6 0.00000000 0.00000000 -1.11900579 -0.76058390 0.00000000
|
|
7 0.20232559 -0.99267794 0.00000000 0.00000000 -0.52807085
|
|
8 0.00000000 0.00000000 5.02828740 -7.39784620 0.00000000
|
|
9 0.00000000 0.00000000 7.39784620 5.02828740 0.00000000
|
|
10 -1.44850616 6.62188251 0.00000000 0.00000000 3.49755960
|
|
11 0.00000000 0.00000000 -0.37168012 0.54683277 0.00000000
|
|
12 0.00000000 0.00000000 -0.54683277 -0.37168012 0.00000000
|
|
13 0.09685909 -0.48854450 0.00000000 0.00000000 -0.23870570
|
|
14 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00030483 0.00044847 0.00000000
|
|
17 0.54839458 0.19741170 0.00000000 0.00000000 -0.09682915
|
|
18 0.00000000 0.00000000 -0.00044847 -0.00030483 0.00000000
|
|
19 0.55615136 0.18812068 0.00000000 0.00000000 -0.10272548
|
|
20 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00024828 -0.00036529 0.00000000
|
|
23 -0.91705602 -0.30611501 0.00000000 0.00000000 0.14141983
|
|
24 0.00000000 0.00000000 0.00036529 0.00024828 0.00000000
|
|
25 -0.92270965 -0.30002454 0.00000000 0.00000000 0.14934592
|
|
26 0.00000000 0.00000000 -2.81975034 4.14854555 0.00000000
|
|
27 0.00000000 0.00000000 -1.85528597 -1.26103069 0.00000000
|
|
28 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
|
29 0.00000000 0.00000000 -1.26103069 1.85528597 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -1.26097599 1.85520549 0.00000000
|
|
32 0.00000000 0.00000000 -4.14854555 -2.81975034 0.00000000
|
|
33 0.36992993 -1.66452177 0.00000000 0.00000000 -0.87929372
|
|
34 0.00000000 0.00000000 -1.85520549 -1.26097599 0.00000000
|
|
35 0.82544161 -3.71930460 0.00000000 0.00000000 -1.96651485
|
|
36 -4.15572918 5.69559376 0.00000000 0.00000000 -13.09460746
|
|
37 1.00984889 -1.28613709 0.00000000 0.00000000 2.92375045
|
|
38 2.67716307 -3.78206942 0.00000000 0.00000000 8.67081076
|
|
39 1.13805932 -1.46681235 0.00000000 0.00000000 3.46042007
|
|
40 0.00000000 0.00000000 -0.11616628 0.17090914 0.00000000
|
|
41 0.00000000 0.00000000 -0.17090914 -0.11616628 0.00000000
|
|
42 -0.13928287 0.53691054 0.00000000 0.00000000 0.25802975
|
|
43 0.00000000 0.00000000 0.81254739 -1.19545685 0.00000000
|
|
44 0.00000000 0.00000000 1.19545685 0.81254739 0.00000000
|
|
45 1.03964398 -3.87350596 0.00000000 0.00000000 -1.80300867
|
|
46 0.00000000 0.00000000 -0.05559716 0.08179708 0.00000000
|
|
47 0.00000000 0.00000000 -0.08179708 -0.05559716 0.00000000
|
|
48 -0.08118329 0.23848984 0.00000000 0.00000000 0.12478935
|
|
49 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00211297 -0.00310870 0.00000000
|
|
52 0.13865186 -0.21471816 0.00000000 0.00000000 0.53468640
|
|
53 0.00000000 0.00000000 0.00310870 0.00211297 0.00000000
|
|
54 0.14530274 -0.24394203 0.00000000 0.00000000 0.52443904
|
|
55 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00170145 0.00250325 0.00000000
|
|
58 -0.25478990 0.36094009 0.00000000 0.00000000 -0.86001382
|
|
59 0.00000000 0.00000000 -0.00250325 -0.00170145 0.00000000
|
|
60 -0.25690943 0.38607276 0.00000000 0.00000000 -0.85235471
|
|
61 0.00000000 0.00000000 -0.46098266 0.67821876 0.00000000
|
|
62 0.00000000 0.00000000 -0.30330865 -0.20615771 0.00000000
|
|
63 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
|
|
64 0.00000000 0.00000000 -0.20615771 0.30330865 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.20578996 0.30276759 0.00000000
|
|
67 0.00000000 0.00000000 -0.67821876 -0.46098266 0.00000000
|
|
68 -0.26650943 0.99187591 0.00000000 0.00000000 0.45798989
|
|
69 0.00000000 0.00000000 -0.30276759 -0.20578996 0.00000000
|
|
70 -0.59308871 2.21307823 0.00000000 0.00000000 1.02173660
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 0.13329572 54.47952975 53.91251600
|
|
2 0.00000000 0.00000000 -0.04624611 -26.44315012 -26.07897904
|
|
3 0.00000000 0.00000000 -0.00587585 -32.04763077 -31.90055284
|
|
4 0.00000000 0.00000000 -0.11296878 -15.36754964 -15.06416557
|
|
5 -0.00894022 0.25385633 0.00000000 0.00000000 0.00000000
|
|
6 -0.25385633 -0.00894022 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.89321132 0.05001801 0.01475744
|
|
8 0.05659540 -1.60701917 0.00000000 0.00000000 0.00000000
|
|
9 1.60701917 0.05659540 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 5.37002180 -0.18607596 -0.05649852
|
|
11 -0.00447143 0.12696563 0.00000000 0.00000000 0.00000000
|
|
12 -0.12696563 -0.00447143 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.47098609 0.00758085 0.04330238
|
|
14 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00012661 -0.00359511 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.02120448 3.53996624 3.48385237
|
|
18 0.00359511 0.00012661 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.02011281 3.53712829 3.48259418
|
|
20 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00010390 0.00295033 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 0.01330901 3.27644900 3.28109939
|
|
24 -0.00295033 -0.00010390 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.02205735 3.27658099 3.28813730
|
|
26 -0.03140727 0.89180558 0.00000000 0.00000000 0.00000000
|
|
27 -0.39882758 -0.01404576 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
|
|
29 -0.01404576 0.39882758 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.01406857 0.39947518 0.00000000 0.00000000 0.00000000
|
|
32 -0.89180558 -0.03140727 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -1.31227067 0.03902379 0.00941669
|
|
34 -0.39947518 -0.01406857 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -2.94195417 0.08976276 0.01950697
|
|
36 0.00000000 0.00000000 0.43266862 53.07158159 -55.30251219
|
|
37 0.00000000 0.00000000 -0.06741726 -25.76146485 26.75297443
|
|
38 0.00000000 0.00000000 -0.37845104 -31.21383170 32.71746655
|
|
39 0.00000000 0.00000000 -0.04143983 -14.97424804 15.45642676
|
|
40 0.04725905 -1.34191467 0.00000000 0.00000000 0.00000000
|
|
41 1.34191467 0.04725905 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.29455020 -0.04964842 0.01603483
|
|
43 -0.31387376 8.91240566 0.00000000 0.00000000 0.00000000
|
|
44 -8.91240566 -0.31387376 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.16403691 0.18468534 -0.06124521
|
|
46 0.02326577 -0.66062873 0.00000000 0.00000000 0.00000000
|
|
47 0.66062873 0.02326577 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.66366498 -0.00647437 0.04347991
|
|
49 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00002511 -0.00071313 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.00881744 3.44879219 -3.57394833
|
|
53 0.00071313 0.00002511 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.04142039 3.44598507 -3.57261726
|
|
55 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00002038 0.00057861 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.02970419 3.19041704 -3.36433870
|
|
59 -0.00057861 -0.00002038 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.05737100 3.19036445 -3.37138016
|
|
61 0.17601064 -4.99779985 0.00000000 0.00000000 0.00000000
|
|
62 2.23508404 0.07871435 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
|
|
64 0.07871435 -2.23508404 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.07871875 -2.23520887 0.00000000 0.00000000 0.00000000
|
|
67 4.99779985 0.17601064 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.02003593 -0.03879796 0.01041125
|
|
69 2.23520887 0.07871875 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.52276492 -0.08929282 0.02179962
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49992931
|
|
2 0.04698193
|
|
3 0.25051707
|
|
4 0.35469985
|
|
5 0.44608752
|
|
6 0.47657648
|
|
7 0.47657648
|
|
8 0.54636012
|
|
9 0.54636012
|
|
10 0.62893279
|
|
11 1.12540723
|
|
12 1.22278071
|
|
13 1.78163671
|
|
14 1.82218405
|
|
15 1.82218405
|
|
16 1.89787829
|
|
17 1.89787829
|
|
18 1.97465340
|
|
19 2.06810737
|
|
20 2.06810737
|
|
21 2.06843165
|
|
22 2.06843165
|
|
23 2.08891395
|
|
24 2.11287023
|
|
25 2.11287023
|
|
26 2.11307644
|
|
27 2.11307644
|
|
28 2.14578056
|
|
29 3.04894188
|
|
30 3.14221705
|
|
31 4.40051250
|
|
32 4.42667077
|
|
33 4.42667077
|
|
34 4.48391531
|
|
35 4.48391531
|
|
36 4.59449626
|
|
37 6.05494474
|
|
38 6.05494474
|
|
39 6.05494584
|
|
40 6.05494584
|
|
41 6.05495108
|
|
42 6.05495108
|
|
43 6.05531983
|
|
44 6.08663381
|
|
45 6.08663381
|
|
46 6.08663445
|
|
47 6.08663445
|
|
48 6.08663608
|
|
49 6.08663608
|
|
50 6.08699317
|
|
51 8.12076081
|
|
52 8.12076081
|
|
53 8.12079135
|
|
54 8.12079135
|
|
55 8.12449261
|
|
56 8.16488413
|
|
57 8.16488413
|
|
58 8.16491791
|
|
59 8.16491791
|
|
60 8.16960095
|
|
61 9.63374446
|
|
62 9.69263070
|
|
63 9.69902433
|
|
64 9.69902433
|
|
65 9.71084964
|
|
66 9.74463464
|
|
67 9.74463464
|
|
68 9.79113251
|
|
69 22.20993599
|
|
70 22.67387684
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49992931
|
|
2 0.04698193
|
|
3 0.25051707
|
|
4 0.35469985
|
|
5 0.44608752
|
|
6 0.47657648
|
|
7 0.47657648
|
|
8 0.54636012
|
|
9 0.54636012
|
|
10 0.62893279
|
|
11 1.12540723
|
|
12 1.22278071
|
|
13 1.78163671
|
|
14 1.82218405
|
|
15 1.82218405
|
|
16 1.89787829
|
|
17 1.89787829
|
|
18 1.97465340
|
|
19 2.06810737
|
|
20 2.06810737
|
|
21 2.06843165
|
|
22 2.06843165
|
|
23 2.08891395
|
|
24 2.11287023
|
|
25 2.11287023
|
|
26 2.11307644
|
|
27 2.11307644
|
|
28 2.14578056
|
|
29 3.04894188
|
|
30 3.14221705
|
|
31 4.40051250
|
|
32 4.42667077
|
|
33 4.42667077
|
|
34 4.48391531
|
|
35 4.48391531
|
|
36 4.59449626
|
|
37 6.05494474
|
|
38 6.05494474
|
|
39 6.05494584
|
|
40 6.05494584
|
|
41 6.05495108
|
|
42 6.05495108
|
|
43 6.05531983
|
|
44 6.08663381
|
|
45 6.08663381
|
|
46 6.08663445
|
|
47 6.08663445
|
|
48 6.08663608
|
|
49 6.08663608
|
|
50 6.08699317
|
|
51 8.12076081
|
|
52 8.12076081
|
|
53 8.12079135
|
|
54 8.12079135
|
|
55 8.12449261
|
|
56 8.16488413
|
|
57 8.16488413
|
|
58 8.16491791
|
|
59 8.16491791
|
|
60 8.16960095
|
|
61 9.63374446
|
|
62 9.69263070
|
|
63 9.69902433
|
|
64 9.69902433
|
|
65 9.71084964
|
|
66 9.74463464
|
|
67 9.74463464
|
|
68 9.79113251
|
|
69 22.20993599
|
|
70 22.67387684
|
|
|
|
Total CPU time for UHF = 1.458 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.348 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.376933 | 10.256870 |
|
|
| 2 | 0.377537 | 10.273318 |
|
|
| 3 | 0.476797 | 12.974307 |
|
|
| 4 | 0.479034 | 13.035181 |
|
|
| 5 | 0.583447 | 15.876391 |
|
|
| 6 | 0.595056 | 16.192294 |
|
|
| 7 | 0.595056 | 16.192294 |
|
|
| 8 | 0.596869 | 16.241629 |
|
|
| 9 | 0.602977 | 16.407832 |
|
|
| 10 | 0.602977 | 16.407832 |
|
|
| 11 | 0.721668 | 19.637588 |
|
|
| 12 | 0.722676 | 19.665016 |
|
|
| 13 | 0.886804 | 24.131157 |
|
|
| 14 | 0.886804 | 24.131157 |
|
|
| 15 | 0.887002 | 24.136541 |
|
|
| 16 | 0.887002 | 24.136541 |
|
|
| 17 | 0.912641 | 24.834236 |
|
|
| 18 | 0.914621 | 24.888117 |
|
|
| 19 | 1.225316 | 33.342542 |
|
|
| 20 | 1.225485 | 33.347152 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.515785 0.266034 0.066958
|
|
3 0.000000 0.000000 -0.320422 0.102670 0.032635
|
|
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 1.188440 1.412390 0.549369
|
|
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
7 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
9 -0.868122 1.016815 0.000000 1.787548 0.718567
|
|
10 1.016815 0.868122 0.000000 1.787548 0.718567
|
|
11 0.000000 -0.000000 -0.225607 0.050899 0.024488
|
|
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.000017 0.009446 -0.000000 0.000089 0.000053
|
|
14 0.009446 -0.000017 0.000000 0.000089 0.000053
|
|
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 -0.158323 0.025066 0.015284
|
|
19 0.000000 0.000000 -0.003054 0.000009 0.000008
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.256870 eV f = 0.0000 <S**2> = 0.2713
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.689415
|
|
1A -> 3A = 0.135972
|
|
1B -> 2B = 0.689415
|
|
1B -> 3B = 0.135972
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.273318 eV f = 0.0670 <S**2> = 0.2903
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.691296
|
|
1A -> 3A = 0.113041
|
|
1B -> 2B = -0.691296
|
|
1B -> 3B = -0.113041
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.974307 eV f = 0.0326 <S**2> = 0.9548
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.101071
|
|
1A -> 3A = -0.690654
|
|
1B -> 2B = -0.101071
|
|
1B -> 3B = 0.690654
|
|
|
|
-------------------------------------------------------------
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Excitation n. 4: 13.035181 eV f = 0.0000 <S**2> = 0.9552
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1A -> 2A = -0.128644
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1A -> 3A = -0.688191
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1B -> 2B = 0.128644
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1B -> 3B = -0.688191
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|
|
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Excitation n. 5: 15.876391 eV f = 0.5494 <S**2> = 0.9193
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1A -> 4A = 0.387449
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1A -> 5A = -0.535070
|
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1A -> 10A = -0.218044
|
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1B -> 4B = -0.387449
|
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1B -> 5B = 0.535070
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1B -> 10B = 0.218044
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|
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Excitation n. 6: 16.192294 eV f = 0.0000 <S**2> = 1.0040
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1A -> 6A = -0.692389
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1A -> 7A = 0.110331
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1B -> 7B = -0.700963
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|
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Excitation n. 7: 16.192294 eV f = 0.0000 <S**2> = 1.0040
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1A -> 6A = -0.110331
|
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1A -> 7A = -0.692389
|
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1B -> 6B = 0.700963
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|
|
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Excitation n. 8: 16.241629 eV f = 0.0000 <S**2> = 0.8922
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|
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1A -> 4A = -0.403754
|
|
1A -> 5A = 0.527918
|
|
1A -> 10A = 0.219371
|
|
1B -> 4B = -0.403754
|
|
1B -> 5B = 0.527918
|
|
1B -> 10B = 0.219371
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|
|
|
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|
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Excitation n. 9: 16.407832 eV f = 0.7186 <S**2> = 0.9971
|
|
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|
|
1A -> 6A = 0.570504
|
|
1A -> 7A = -0.405892
|
|
1B -> 6B = -0.297563
|
|
1B -> 7B = -0.633782
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|
|
|
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|
|
Excitation n. 10: 16.407832 eV f = 0.7186 <S**2> = 0.9971
|
|
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|
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1A -> 6A = 0.405892
|
|
1A -> 7A = 0.570504
|
|
1B -> 6B = 0.633782
|
|
1B -> 7B = -0.297563
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|
|
|
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|
|
Excitation n. 11: 19.637588 eV f = 0.0245 <S**2> = 0.8818
|
|
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|
|
1A -> 4A = 0.586921
|
|
1A -> 5A = 0.384520
|
|
1B -> 4B = -0.586921
|
|
1B -> 5B = -0.384520
|
|
|
|
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|
|
Excitation n. 12: 19.665016 eV f = 0.0000 <S**2> = 0.8804
|
|
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|
|
1A -> 4A = -0.576104
|
|
1A -> 5A = -0.399366
|
|
1B -> 4B = -0.576104
|
|
1B -> 5B = -0.399366
|
|
|
|
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|
|
Excitation n. 13: 24.131157 eV f = 0.0001 <S**2> = 1.0029
|
|
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|
|
1A -> 8A = 0.672094
|
|
1A -> 9A = -0.199203
|
|
1B -> 8B = -0.700395
|
|
|
|
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|
|
Excitation n. 14: 24.131157 eV f = 0.0001 <S**2> = 1.0029
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.199203
|
|
1A -> 9A = 0.672094
|
|
1B -> 9B = -0.700395
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.136541 eV f = 0.0000 <S**2> = 0.9960
|
|
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|
|
1A -> 8A = -0.682750
|
|
1A -> 9A = 0.163170
|
|
1B -> 8B = -0.701925
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.136541 eV f = 0.0000 <S**2> = 0.9960
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.163170
|
|
1A -> 9A = 0.682750
|
|
1B -> 9B = 0.701925
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.834236 eV f = 0.0000 <S**2> = 1.0180
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.223677
|
|
1A -> 10A = 0.665290
|
|
1B -> 5B = -0.223677
|
|
1B -> 10B = 0.665290
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.888117 eV f = 0.0153 <S**2> = 0.9670
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.220182
|
|
1A -> 10A = 0.666557
|
|
1B -> 5B = 0.220182
|
|
1B -> 10B = -0.666557
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.342542 eV f = 0.0000 <S**2> = 1.0032
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.700725
|
|
1B -> 11B = 0.700725
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.347152 eV f = 0.0000 <S**2> = 0.9973
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.700395
|
|
1B -> 11B = 0.700395
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.125982
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 17.770 seconds
|
|
|