2604 lines
185 KiB
Plaintext
2604 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000120 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.492219 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 5.1022605387
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------------------
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Nuclear repulsion energy = 0.1959915595
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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 = 1.139 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 | -0.8376019790 | -0.4183702468 | 1.000000 |
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| 2 | -0.8825607788 | -0.4109903988 | 0.061998 |
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| 3 | -0.9370771178 | -0.4769311732 | 0.073524 |
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| 4 | -0.9821710710 | -0.5529033886 | 0.046772 |
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| 5 | -0.9967340479 | -0.5935156827 | 0.020603 |
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| 6 | -0.9996763595 | -0.6108462073 | 0.008122 |
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| 7 | -1.0001922686 | -0.6181244449 | 0.003246 |
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| 8 | -1.0002799345 | -0.6212018372 | 0.001338 |
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| 9 | -1.0002947997 | -0.6225042597 | 0.000572 |
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| 10 | -1.0002973309 | -0.6230541342 | 0.000242 |
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| 11 | -1.0002977637 | -0.6232855604 | 0.000102 |
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| 12 | -1.0002978380 | -0.6233826847 | 0.000043 |
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| 13 | -1.0002978507 | -0.6234233512 | 0.000018 |
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| 14 | -1.0002978529 | -0.6234403476 | 0.000008 |
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| 15 | -1.0002978533 | -0.6234474413 | 0.000003 |
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| 16 | -1.0002978534 | -0.6234503987 | 0.000001 |
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| 17 | -1.0002978534 | -0.6234516306 | 0.000001 |
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| 18 | -1.0002978534 | -0.6234521435 | 0.000000 |
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| 19 | -1.0002978534 | -0.6234523569 | 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: -1.3929079381 au
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One-electron a energy: -0.6964539690 au
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One-electron b energy: -0.6964539690 au
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Kinetic energy: 0.9965707504 au
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Kinetic a energy: 0.4982853752 au
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Kinetic b energy: 0.4982853752 au
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Potential energy: -2.3894786885 au
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Potential a energy: -1.1947393442 au
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Potential b energy: -1.1947393442 au
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-------------------------------------------------
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Two-electron energy: 0.1966185252 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1966185252 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8200708821 au
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Hartree aa energy: 0.3117261784 au
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Hartree ab energy: 0.1966185252 au
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Hartree bb energy: 0.3117261784 au
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Exchange energy: -0.6234523569 au
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Exchange a energy: -0.3117261784 au
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Exchange b energy: -0.3117261784 au
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-------------------------------------------------
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Electronic energy: -1.1962894129 au
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Nuclear repulsion: 0.1959915595 au
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UHF energy: -1.0002978534 au
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-------------------------------------------------
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UHF HOMO a energy: -13.601215 eV
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UHF LUMO a energy: 1.358849 eV
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UHF HOMOa-LUMOa gap: 14.960063 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.601215 eV
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UHF LUMO b energy: 1.358849 eV
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UHF HOMOb-LUMOb gap : 14.960063 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.224792
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<S**2> (exact) : 0.000000
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<S**2> : 0.987425
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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 0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
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2 -0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
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3 -0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
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4 -0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
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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 -0.00004867 0.00175587 0.03843167 -0.08112867 0.39138189
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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 0.00106079 -0.00618999 -0.14826930 0.29514553 -1.42791743
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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 0.00151699 0.00386417 0.09410773 -0.16116112 0.80974094
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14 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
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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 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
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20 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
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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 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
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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 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
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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 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00023005 0.00249509 0.05676109 -0.11811190 0.56958936
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36 1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
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37 -0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
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38 -0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
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39 -0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
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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 -0.00050608 0.00545196 -0.05551003 0.06634745 -0.47634924
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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 0.00183643 -0.01384280 0.19905082 -0.25037722 1.71901035
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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 -0.00096177 0.01600548 -0.11780033 0.15523372 -1.04847886
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49 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
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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 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
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55 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
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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 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
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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 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
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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 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00074274 0.00717941 -0.08049105 0.09727004 -0.69052396
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
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5 0.17348608 0.26291389 0.69316077 -0.21989323 0.00000000
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6 -0.26291389 0.17348608 0.21989323 0.69316077 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63292232
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8 -0.63227873 -0.95820288 -2.52429334 0.80078828 0.00000000
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9 0.95820288 -0.63227873 -0.80078828 -2.52429334 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 2.30308948
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11 0.31743891 0.48107086 1.36975536 -0.43453113 0.00000000
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12 -0.48107086 0.31743891 0.43453113 1.36975536 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.36706503
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00141658 -0.00214679 0.00111269 -0.00035298 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
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18 0.00214679 -0.00141658 0.00035298 0.00111269 0.00000000
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|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00643395 0.00975050 -0.00513154 0.00162789 0.00000000
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|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
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|
24 -0.00975050 0.00643395 -0.00162789 -0.00513154 0.00000000
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|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
|
|
26 0.25362918 0.38436878 1.01056436 -0.32058402 0.00000000
|
|
27 -0.17189495 0.11342642 0.14336953 0.45193812 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
|
|
29 0.11342642 0.17189495 0.45193812 -0.14336953 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.11406244 0.17285882 0.45146598 -0.14321975 0.00000000
|
|
32 -0.38436878 0.25362918 0.32058402 1.01056436 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
|
|
34 -0.17285882 0.11406244 0.14321975 0.45146598 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.91641385
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
|
|
40 0.37516069 0.56854681 -0.24403792 0.07741680 0.00000000
|
|
41 -0.56854681 0.37516069 -0.07741680 -0.24403792 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.48213843
|
|
43 -1.35471058 -2.05303058 0.87833020 -0.27863502 0.00000000
|
|
44 2.05303058 -1.35471058 0.27863502 0.87833020 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 1.73361201
|
|
46 0.76015168 1.15199119 -0.54812175 0.17388212 0.00000000
|
|
47 -1.15199119 0.76015168 -0.17388212 -0.54812175 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11673391
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00059197 0.00089711 0.00287627 -0.00091245 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
|
53 -0.00089711 0.00059197 0.00091245 0.00287627 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00276738 -0.00419390 -0.01363312 0.00432487 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
|
59 0.00419390 -0.00276738 -0.00432487 -0.01363312 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
|
|
61 0.54615885 0.82769031 -0.35381340 0.11224116 0.00000000
|
|
62 -0.37015436 0.24424966 -0.05019577 -0.15823016 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
|
|
64 0.24424966 0.37015436 -0.15823016 0.05019577 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.24452598 0.37057312 -0.15696442 0.04979424 0.00000000
|
|
67 -0.82769031 0.54615885 -0.11224116 -0.35381340 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
|
|
69 -0.37057312 0.24452598 -0.04979424 -0.15696442 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69483642
|
|
11 12 13 14 15
|
|
1 1.10004154 2.77845384 0.00000000 0.00000000 0.24387987
|
|
2 0.44068559 1.21085872 0.00000000 0.00000000 -0.00547950
|
|
3 -2.37148207 -6.26839280 0.00000000 0.00000000 -0.37579801
|
|
4 0.07535534 0.64894217 0.00000000 0.00000000 -0.16965529
|
|
5 0.00000000 0.00000000 -0.14755170 -0.77673962 0.00000000
|
|
6 0.00000000 0.00000000 -0.77673962 0.14755170 0.00000000
|
|
7 0.05815256 -0.03569688 0.00000000 0.00000000 0.04409768
|
|
8 0.00000000 0.00000000 0.55626656 2.92829066 0.00000000
|
|
9 0.00000000 0.00000000 2.92829066 -0.55626656 0.00000000
|
|
10 -0.20039880 0.12716520 0.00000000 0.00000000 -0.20388393
|
|
11 0.00000000 0.00000000 -0.09346576 -0.49202118 0.00000000
|
|
12 0.00000000 0.00000000 -0.49202118 0.09346576 0.00000000
|
|
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69 0.22172748 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -4.66995587 1.04113269 -0.07645978 -0.06688321
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
|
|
2 0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
|
|
3 0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
|
|
4 0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 -0.00050608 -0.00545196 0.05551003 -0.06634745 0.47634924
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00183643 0.01384280 -0.19905082 0.25037722 -1.71901035
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 -0.00096177 -0.01600548 0.11780033 -0.15523372 1.04847886
|
|
14 -0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 -0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 -0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
|
|
20 -0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 -0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 -0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
|
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 -0.00032215 -0.00342640 0.03588109 -0.04182609 0.30789698
|
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 -0.00032215 -0.00342640 0.03588109 -0.04182609 0.30789698
|
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 -0.00074274 -0.00717941 0.08049105 -0.09727004 0.69052396
|
|
36 -0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
|
|
37 0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
|
|
38 0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
|
|
39 0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
|
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 -0.00004867 -0.00175587 -0.03843167 0.08112867 -0.39138189
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00106079 0.00618999 0.14826930 -0.29514553 1.42791743
|
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00151699 -0.00386417 -0.09410773 0.16116112 -0.80974094
|
|
49 -0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 -0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 -0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
|
|
55 -0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 -0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 -0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
|
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 -0.00018635 -0.00111256 -0.02410680 0.05264502 -0.25347723
|
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00018635 -0.00111256 -0.02410680 0.05264502 -0.25347723
|
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 -0.00023005 -0.00249509 -0.05676109 0.11811190 -0.56958936
|
|
6 7 8 9 10
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
|
|
5 -0.28706895 -0.61772359 0.25601311 -0.00227016 0.00000000
|
|
6 -0.61772359 0.28706895 0.00227016 0.25601311 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48213843
|
|
8 1.03661004 2.23060865 -0.92143077 0.00817065 0.00000000
|
|
9 2.23060865 -1.03661004 -0.00817065 -0.92143077 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.73361201
|
|
11 -0.58165993 -1.25163334 0.57501864 -0.00509889 0.00000000
|
|
12 -1.25163334 0.58165993 0.00509889 0.57501864 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 1.11673391
|
|
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00045297 0.00097471 0.00301741 -0.00002676 0.00000000
|
|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
|
18 0.00097471 -0.00045297 0.00002676 0.00301741 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00211757 -0.00455665 -0.01430211 0.00012682 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
|
24 -0.00455665 0.00211757 -0.00012682 -0.01430211 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
|
|
26 -0.41791490 -0.89928186 0.37117538 -0.00329134 0.00000000
|
|
27 -0.40217107 0.18689723 0.00147193 0.16599468 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31288476
|
|
29 -0.18689723 -0.40217107 0.16599468 -0.00147193 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.18710867 -0.40262605 0.16466683 -0.00146016 0.00000000
|
|
32 -0.89928186 0.41791490 0.00329134 0.37117538 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31288476
|
|
34 -0.40262605 0.18710867 0.00146016 0.16466683 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69483642
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
|
|
40 -0.13274969 -0.28565478 -0.72717488 0.00644811 0.00000000
|
|
41 -0.28565478 0.13274969 -0.00644811 -0.72717488 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.63292232
|
|
43 0.48381292 1.04108319 2.64816301 -0.02348219 0.00000000
|
|
44 1.04108319 -0.48381292 0.02348219 2.64816301 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.30308948
|
|
46 -0.24290085 -0.52268136 -1.43697066 0.01274212 0.00000000
|
|
47 -0.52268136 0.24290085 -0.01274212 -1.43697066 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.36706503
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00108395 -0.00233248 0.00116729 -0.00001035 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
|
53 -0.00233248 0.00108395 0.00001035 0.00116729 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00492319 0.01059387 -0.00538335 0.00004774 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
|
59 0.01059387 -0.00492319 -0.00004774 -0.00538335 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
|
|
61 -0.19407433 -0.41761499 -1.06015380 0.00940075 0.00000000
|
|
62 -0.18676310 0.08679268 -0.00420415 -0.47411519 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.41138930
|
|
64 -0.08679268 -0.18676310 -0.47411519 0.00420415 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.08727936 -0.18781034 -0.47361988 0.00419975 0.00000000
|
|
67 -0.41761499 0.19407433 -0.00940075 -1.06015380 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.41138930
|
|
69 -0.18781034 0.08727936 -0.00419975 -0.47361988 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.91641385
|
|
11 12 13 14 15
|
|
1 -2.67618585 1.10140562 0.00000000 0.00000000 0.06150439
|
|
2 -1.20387524 0.53074305 0.00000000 0.00000000 0.15399418
|
|
3 6.25195615 -2.65003216 0.00000000 0.00000000 -0.40972699
|
|
4 -0.64667205 0.42844882 0.00000000 0.00000000 0.21404912
|
|
5 0.00000000 0.00000000 0.44896329 -2.01816329 0.00000000
|
|
6 0.00000000 0.00000000 2.01816329 0.44896329 0.00000000
|
|
7 -0.00827774 -0.04993699 0.00000000 0.00000000 2.06165637
|
|
8 0.00000000 0.00000000 -1.70423539 7.66081633 0.00000000
|
|
9 0.00000000 0.00000000 -7.66081633 -1.70423539 0.00000000
|
|
10 0.02281876 0.16874722 0.00000000 0.00000000 -7.83813725
|
|
11 0.00000000 0.00000000 0.32134317 -1.44449001 0.00000000
|
|
12 0.00000000 0.00000000 1.44449001 0.32134317 0.00000000
|
|
13 -0.04610546 -0.03525073 0.00000000 0.00000000 1.54850716
|
|
14 -0.05337601 0.02928187 0.00000000 0.00000000 -0.00523889
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00178309 0.00801527 0.00000000
|
|
17 -0.05337601 0.02928187 0.00000000 0.00000000 -0.00523889
|
|
18 0.00000000 0.00000000 -0.00801527 -0.00178309 0.00000000
|
|
19 -0.06121617 0.00839425 0.00000000 0.00000000 0.00427502
|
|
20 -0.90998242 0.33458258 0.00000000 0.00000000 0.05352620
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.01164028 -0.05232495 0.00000000
|
|
23 -0.90998242 0.33458258 0.00000000 0.00000000 0.05352620
|
|
24 0.00000000 0.00000000 0.05232495 0.01164028 0.00000000
|
|
25 -0.86751450 0.45280142 0.00000000 0.00000000 -0.01477171
|
|
26 0.00000000 0.00000000 0.66366298 -2.98327346 0.00000000
|
|
27 0.00000000 0.00000000 1.33416045 0.29679911 0.00000000
|
|
28 -0.00616245 -0.03671867 0.00000000 0.00000000 1.36027520
|
|
29 0.00000000 0.00000000 0.29679911 -1.33416045 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.29703968 -1.33524185 0.00000000
|
|
32 0.00000000 0.00000000 2.98327346 0.66366298 0.00000000
|
|
33 -0.00616245 -0.03671867 0.00000000 0.00000000 1.36027520
|
|
34 0.00000000 0.00000000 1.33524185 0.29703968 0.00000000
|
|
35 -0.01071447 -0.07303330 0.00000000 0.00000000 3.04105065
|
|
36 -1.10004154 -2.77845384 0.00000000 0.00000000 0.24387987
|
|
37 -0.44068559 -1.21085872 0.00000000 0.00000000 -0.00547950
|
|
38 2.37148207 6.26839280 0.00000000 0.00000000 -0.37579801
|
|
39 -0.07535534 -0.64894217 0.00000000 0.00000000 -0.16965529
|
|
40 0.00000000 0.00000000 0.17168759 -0.77176376 0.00000000
|
|
41 0.00000000 0.00000000 0.77176376 0.17168759 0.00000000
|
|
42 0.05815256 -0.03569688 0.00000000 0.00000000 -0.04409768
|
|
43 0.00000000 0.00000000 -0.64725832 2.90953181 0.00000000
|
|
44 0.00000000 0.00000000 -2.90953181 -0.64725832 0.00000000
|
|
45 -0.20039880 0.12716520 0.00000000 0.00000000 0.20388393
|
|
46 0.00000000 0.00000000 0.10875450 -0.48886925 0.00000000
|
|
47 0.00000000 0.00000000 0.48886925 0.10875450 0.00000000
|
|
48 0.09033766 0.00652390 0.00000000 0.00000000 0.12543375
|
|
49 -0.01718840 -0.06065081 0.00000000 0.00000000 0.03878178
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00415066 -0.01865789 0.00000000
|
|
52 -0.01718840 -0.06065081 0.00000000 0.00000000 0.03878178
|
|
53 0.00000000 0.00000000 0.01865789 0.00415066 0.00000000
|
|
54 -0.03583603 -0.05370468 0.00000000 0.00000000 -0.04913808
|
|
55 -0.39264417 -0.92206950 0.00000000 0.00000000 -0.11491742
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.02614373 0.11752035 0.00000000
|
|
58 -0.39264417 -0.92206950 0.00000000 0.00000000 -0.11491742
|
|
59 0.00000000 0.00000000 -0.11752035 -0.02614373 0.00000000
|
|
60 -0.29320887 -0.96095308 0.00000000 0.00000000 0.47111569
|
|
61 0.00000000 0.00000000 0.25390025 -1.14132309 0.00000000
|
|
62 0.00000000 0.00000000 0.51041520 0.11354764 0.00000000
|
|
63 0.04126434 -0.02555151 0.00000000 0.00000000 -0.02532310
|
|
64 0.00000000 0.00000000 0.11354764 -0.51041520 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.11419550 -0.51332741 0.00000000
|
|
67 0.00000000 0.00000000 1.14132309 0.25390025 0.00000000
|
|
68 0.04126434 -0.02555151 0.00000000 0.00000000 -0.02532310
|
|
69 0.00000000 0.00000000 0.51332741 0.11419550 0.00000000
|
|
70 0.08403293 -0.05353916 0.00000000 0.00000000 -0.06926732
|
|
16 17 18 19 20
|
|
1 0.21766896 0.00000000 0.00000000 0.00000000 0.00000000
|
|
2 -0.02582281 0.00000000 0.00000000 0.00000000 0.00000000
|
|
3 -0.30650820 0.00000000 0.00000000 0.00000000 0.00000000
|
|
4 -0.17213378 0.00000000 0.00000000 0.00000000 0.00000000
|
|
5 0.00000000 -0.18721201 -0.82180348 0.00000000 0.00000000
|
|
6 0.00000000 -0.82180348 0.18721201 0.00000000 0.00000000
|
|
7 -0.34360302 0.00000000 0.00000000 0.00000000 0.00000000
|
|
8 0.00000000 0.71226304 3.12661702 0.00000000 0.00000000
|
|
9 0.00000000 3.12661702 -0.71226304 0.00000000 0.00000000
|
|
10 1.26517570 0.00000000 0.00000000 0.00000000 0.00000000
|
|
11 0.00000000 -0.14572867 -0.63970430 0.00000000 0.00000000
|
|
12 0.00000000 -0.63970430 0.14572867 0.00000000 0.00000000
|
|
13 -0.38151199 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.04824531 0.00000000 0.00000000 -0.12720771 0.00007580
|
|
15 0.00000000 0.00000000 0.00000000 -0.00008753 -0.14688681
|
|
16 0.00000000 -0.00707235 -0.03104544 0.00000000 0.00000000
|
|
17 0.04824531 0.00000000 0.00000000 0.12720771 -0.00007580
|
|
18 0.00000000 -0.03104544 0.00707235 0.00000000 0.00000000
|
|
19 -0.06884162 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.19973915 0.00000000 0.00000000 0.93391245 -0.00055650
|
|
21 0.00000000 0.00000000 0.00000000 0.00064259 1.07838921
|
|
22 0.00000000 0.04801048 0.21075131 0.00000000 0.00000000
|
|
23 -0.19973915 0.00000000 0.00000000 -0.93391245 0.00055650
|
|
24 0.00000000 0.21075131 -0.04801048 0.00000000 0.00000000
|
|
25 0.61723681 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 -0.27629709 -1.21285977 0.00000000 0.00000000
|
|
27 0.00000000 -0.54240738 0.12356382 0.00000000 0.00000000
|
|
28 -0.23044347 0.00000000 0.00000000 -0.00002703 0.00000002
|
|
29 0.00000000 -0.12356382 -0.54240738 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00003121
|
|
31 0.00000000 -0.12286865 -0.53935581 0.00000000 0.00000000
|
|
32 0.00000000 -1.21285977 0.27629709 0.00000000 0.00000000
|
|
33 -0.23044347 0.00000000 0.00000000 0.00002703 -0.00000002
|
|
34 0.00000000 -0.53935581 0.12286865 0.00000000 0.00000000
|
|
35 -0.50340922 0.00000000 0.00000000 0.00000000 0.00000000
|
|
36 0.03275730 0.00000000 0.00000000 0.00000000 0.00000000
|
|
37 0.19910567 0.00000000 0.00000000 0.00000000 0.00000000
|
|
38 -0.40632016 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.23393090 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.46398871 2.03676861 0.00000000 0.00000000
|
|
41 0.00000000 2.03676861 -0.46398871 0.00000000 0.00000000
|
|
42 -1.95330558 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -1.75297835 -7.69503904 0.00000000 0.00000000
|
|
44 0.00000000 -7.69503904 1.75297835 0.00000000 0.00000000
|
|
45 7.37539559 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.32735099 1.43697075 0.00000000 0.00000000
|
|
47 0.00000000 1.43697075 -0.32735099 0.00000000 0.00000000
|
|
48 -1.41008362 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 -0.00918410 0.00000000 0.00000000 -0.00356112 0.00000212
|
|
50 0.00000000 0.00000000 0.00000000 -0.00000245 -0.00411202
|
|
51 0.00000000 -0.00207833 -0.00912325 0.00000000 0.00000000
|
|
52 -0.00918410 0.00000000 0.00000000 0.00356112 -0.00000212
|
|
53 0.00000000 -0.00912325 0.00207833 0.00000000 0.00000000
|
|
54 0.00431891 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 0.05654969 0.00000000 0.00000000 0.02487713 -0.00001482
|
|
56 0.00000000 0.00000000 0.00000000 0.00001712 0.02872564
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|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.98473946
|
|
55 -0.00263001 -0.51380154 0.00000000 0.00000000 -0.24811028
|
|
56 -0.59328691 0.00303688 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.16739273 -0.55496491 0.00000000
|
|
58 0.00263001 0.51380154 0.00000000 0.00000000 -0.24811028
|
|
59 0.00000000 0.00000000 0.55496491 -0.16739273 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.51446280
|
|
61 0.00000000 0.00000000 0.00425698 0.01411335 0.00000000
|
|
62 0.00000000 0.00000000 -0.00631168 0.00190378 0.00000000
|
|
63 -0.00000016 -0.00003217 0.00000000 0.00000000 -0.11274311
|
|
64 0.00000000 0.00000000 0.00190378 0.00631168 0.00000000
|
|
65 -0.00003714 0.00000019 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00215267 0.00713685 0.00000000
|
|
67 0.00000000 0.00000000 -0.01411335 0.00425698 0.00000000
|
|
68 0.00000016 0.00003217 0.00000000 0.00000000 -0.11274311
|
|
69 0.00000000 0.00000000 -0.00713685 0.00215267 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.28339342
|
|
61 62 63 64 65
|
|
1 -14.24995456 0.00000000 0.00000000 3.23036158 0.00000000
|
|
2 3.19999710 0.00000000 0.00000000 -0.67290148 0.00000000
|
|
3 9.44419579 0.00000000 0.00000000 -2.22857383 0.00000000
|
|
4 3.77153260 0.00000000 0.00000000 -0.83219210 0.00000000
|
|
5 0.00000000 -0.55747520 -1.22106274 0.00000000 -0.05582527
|
|
6 0.00000000 -1.22106274 0.55747520 0.00000000 -0.33014181
|
|
7 -0.08745256 0.00000000 0.00000000 -0.68589991 0.00000000
|
|
8 0.00000000 3.68391948 8.06905285 0.00000000 0.34661462
|
|
9 0.00000000 8.06905285 -3.68391948 0.00000000 2.04982383
|
|
10 0.62344781 0.00000000 0.00000000 4.28596049 0.00000000
|
|
11 0.00000000 -0.27199240 -0.59575706 0.00000000 -0.02925569
|
|
12 0.00000000 -0.59575706 0.27199240 0.00000000 -0.17301349
|
|
13 -0.03688764 0.00000000 0.00000000 -0.37440220 0.00000000
|
|
14 0.57333567 0.00000000 0.00000000 -0.17322735 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00109360 -0.00239535 0.00000000 0.00319122
|
|
17 0.57333567 0.00000000 0.00000000 -0.17322735 0.00000000
|
|
18 0.00000000 -0.00239535 0.00109360 0.00000000 0.01887239
|
|
19 0.57011428 0.00000000 0.00000000 -0.06814888 0.00000000
|
|
20 -0.93909020 0.00000000 0.00000000 0.26697200 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00096769 0.00211958 0.00000000 -0.00278877
|
|
23 -0.93909020 0.00000000 0.00000000 0.26697200 0.00000000
|
|
24 0.00000000 0.00211958 -0.00096769 0.00000000 -0.01649237
|
|
25 -0.93598923 0.00000000 0.00000000 0.17416482 0.00000000
|
|
26 0.00000000 -2.06599015 -4.52523020 0.00000000 -0.19069864
|
|
27 0.00000000 -2.02374447 0.92393888 0.00000000 -0.50435028
|
|
28 -0.15938561 0.00000000 0.00000000 -1.04426627 0.00000000
|
|
29 0.00000000 -0.92393888 -2.02374447 0.00000000 -0.08528303
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.92354919 -2.02289090 0.00000000 -0.08627521
|
|
32 0.00000000 -4.52523020 2.06599015 0.00000000 -1.12776150
|
|
33 -0.15938561 0.00000000 0.00000000 -1.04426627 0.00000000
|
|
34 0.00000000 -2.02289090 0.92354919 0.00000000 -0.51021790
|
|
35 -0.35599949 0.00000000 0.00000000 -2.37413505 0.00000000
|
|
36 -3.31567202 0.00000000 0.00000000 -12.90511088 0.00000000
|
|
37 0.79954713 0.00000000 0.00000000 2.89006264 0.00000000
|
|
38 2.08327388 0.00000000 0.00000000 8.56450104 0.00000000
|
|
39 0.93104184 0.00000000 0.00000000 3.42689768 0.00000000
|
|
40 0.00000000 -0.10301311 -0.22563421 0.00000000 0.22384711
|
|
41 0.00000000 -0.22563421 0.10301311 0.00000000 1.32379624
|
|
42 0.21592080 0.00000000 0.00000000 -0.13517283 0.00000000
|
|
43 0.00000000 0.73771882 1.61585837 0.00000000 -1.48064491
|
|
44 0.00000000 1.61585837 -0.73771882 0.00000000 -8.75629892
|
|
45 -1.40012504 0.00000000 0.00000000 0.73915288 0.00000000
|
|
46 0.00000000 -0.04600394 -0.10076449 0.00000000 0.11069273
|
|
47 0.00000000 -0.10076449 0.04600394 0.00000000 0.65461923
|
|
48 0.12359475 0.00000000 0.00000000 -0.10981893 0.00000000
|
|
49 0.09675363 0.00000000 0.00000000 0.54046936 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00808818 0.01771591 0.00000000 0.00095551
|
|
52 0.09675363 0.00000000 0.00000000 0.54046936 0.00000000
|
|
53 0.00000000 0.01771591 -0.00808818 0.00000000 0.00565075
|
|
54 0.18216568 0.00000000 0.00000000 0.46056582 0.00000000
|
|
55 -0.16713685 0.00000000 0.00000000 -0.87518851 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00693653 -0.01519338 0.00000000 -0.00081865
|
|
58 -0.16713685 0.00000000 0.00000000 -0.87518851 0.00000000
|
|
59 0.00000000 -0.01519338 0.00693653 0.00000000 -0.00484138
|
|
60 -0.24029694 0.00000000 0.00000000 -0.80267183 0.00000000
|
|
61 0.00000000 -0.42245544 -0.92532297 0.00000000 0.82933847
|
|
62 0.00000000 -0.41381701 0.18892782 0.00000000 2.19339310
|
|
63 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
|
|
64 0.00000000 -0.18892782 -0.41381701 0.00000000 0.37089144
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.18646983 -0.40843317 0.00000000 0.37116384
|
|
67 0.00000000 -0.92532297 0.42245544 0.00000000 4.90457607
|
|
68 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
|
|
69 0.00000000 -0.40843317 0.18646983 0.00000000 2.19500403
|
|
70 0.78462661 0.00000000 0.00000000 -0.39359866 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -0.99421405 1.90131827 -57.12019625 -51.39499578
|
|
2 0.00000000 0.18223963 -0.35755403 27.73344340 24.81243532
|
|
3 0.00000000 0.77532532 -1.29079493 33.55799140 30.52418210
|
|
4 0.00000000 0.15091236 -0.44173154 16.12814276 14.31539582
|
|
5 0.33014181 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.05582527 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -1.35733685 -0.26908665 0.04091811 -0.03590665
|
|
8 -2.04982383 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 0.34661462 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 -0.00000000 8.45384170 1.83479622 -0.15883183 0.14200432
|
|
11 0.17301349 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.02925569 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.70979000 -0.06012254 -0.00815086 0.00292651
|
|
14 0.00000000 0.03615917 -0.07786324 -3.71486136 -3.30574548
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.01887239 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.03615917 -0.07786324 -3.71486136 -3.30574548
|
|
18 0.00319122 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.06194026 -0.17121072 -3.67758243 -3.35098275
|
|
20 0.00000000 -0.07316656 0.09805825 -3.40985774 -3.17839082
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.01649237 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.07316656 0.09805825 -3.40985774 -3.17839082
|
|
24 -0.00278877 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.09757969 0.18996530 -3.47512334 -3.10163096
|
|
26 1.12776150 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.08528303 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -2.08783819 -0.48311834 0.04780261 -0.04638910
|
|
29 0.50435028 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.51021790 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -0.19069864 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -2.08783819 -0.48311834 0.04780261 -0.04638910
|
|
34 -0.08627521 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -4.66995587 -1.04113268 0.07645978 -0.06688321
|
|
36 -0.00000000 6.26143219 1.01320658 -51.10178046 57.38602416
|
|
37 0.00000000 -1.32631671 -0.21692017 24.82634873 -27.72140337
|
|
38 0.00000000 -4.21828506 -0.61025727 29.98507240 -34.04112814
|
|
39 0.00000000 -1.55702222 -0.32988614 14.45060823 -16.00832537
|
|
40 -1.32379624 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 0.22384711 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.37981947 1.45704778 -0.04460939 -0.03122549
|
|
43 8.75629892 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -1.48064491 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 2.26394805 -9.20971901 0.17351721 0.12386509
|
|
46 -0.65461923 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.11069273 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.26601590 0.73563196 0.00844731 0.00198625
|
|
49 0.00000000 -0.25111958 -0.05672447 -3.32733751 3.69535797
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00565075 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.25111958 -0.05672447 -3.32733751 3.69535797
|
|
53 0.00095551 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.34408213 -0.04587803 -3.28523949 3.73625217
|
|
55 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00484138 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
|
|
59 -0.00081865 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.47808032 0.05599007 -3.11143438 3.46588325
|
|
61 -4.90457607 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 0.37089144 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
|
|
64 -2.19339310 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -2.19500403 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 0.82933847 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
|
|
69 0.37116384 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -1.23089863 5.10470972 -0.08337503 -0.05816249
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49983543
|
|
2 0.04993676
|
|
3 0.25372269
|
|
4 0.35773455
|
|
5 0.43011227
|
|
6 0.46584069
|
|
7 0.46584069
|
|
8 0.55820341
|
|
9 0.55820341
|
|
10 0.71718309
|
|
11 1.10682454
|
|
12 1.23546972
|
|
13 1.81218451
|
|
14 1.81218451
|
|
15 1.85154338
|
|
16 1.89470388
|
|
17 1.90141832
|
|
18 1.90141832
|
|
19 2.06796855
|
|
20 2.06796855
|
|
21 2.07133887
|
|
22 2.07133887
|
|
23 2.08487355
|
|
24 2.11264936
|
|
25 2.11264936
|
|
26 2.12589330
|
|
27 2.12589330
|
|
28 2.36164483
|
|
29 3.06875693
|
|
30 3.15353045
|
|
31 4.42566520
|
|
32 4.42566520
|
|
33 4.49150358
|
|
34 4.49150358
|
|
35 4.52116724
|
|
36 4.56943936
|
|
37 6.05469676
|
|
38 6.05469676
|
|
39 6.05469677
|
|
40 6.05469677
|
|
41 6.05523305
|
|
42 6.05523305
|
|
43 6.06457343
|
|
44 6.08628049
|
|
45 6.08628049
|
|
46 6.08629460
|
|
47 6.08629460
|
|
48 6.08677989
|
|
49 6.08677989
|
|
50 6.09734429
|
|
51 8.11280723
|
|
52 8.11945693
|
|
53 8.11945693
|
|
54 8.12038438
|
|
55 8.12038438
|
|
56 8.16440276
|
|
57 8.16440276
|
|
58 8.16829063
|
|
59 8.16829063
|
|
60 8.25293911
|
|
61 9.64353316
|
|
62 9.69984932
|
|
63 9.69984932
|
|
64 9.70401414
|
|
65 9.74694783
|
|
66 9.74694783
|
|
67 9.75617442
|
|
68 9.79482279
|
|
69 22.47279468
|
|
70 22.58056149
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49983543
|
|
2 0.04993676
|
|
3 0.25372269
|
|
4 0.35773455
|
|
5 0.43011227
|
|
6 0.46584069
|
|
7 0.46584069
|
|
8 0.55820341
|
|
9 0.55820341
|
|
10 0.71718309
|
|
11 1.10682454
|
|
12 1.23546972
|
|
13 1.81218451
|
|
14 1.81218451
|
|
15 1.85154338
|
|
16 1.89470388
|
|
17 1.90141832
|
|
18 1.90141832
|
|
19 2.06796855
|
|
20 2.06796855
|
|
21 2.07133887
|
|
22 2.07133887
|
|
23 2.08487355
|
|
24 2.11264936
|
|
25 2.11264936
|
|
26 2.12589330
|
|
27 2.12589330
|
|
28 2.36164483
|
|
29 3.06875693
|
|
30 3.15353045
|
|
31 4.42566520
|
|
32 4.42566520
|
|
33 4.49150358
|
|
34 4.49150358
|
|
35 4.52116724
|
|
36 4.56943936
|
|
37 6.05469676
|
|
38 6.05469676
|
|
39 6.05469677
|
|
40 6.05469677
|
|
41 6.05523305
|
|
42 6.05523305
|
|
43 6.06457343
|
|
44 6.08628049
|
|
45 6.08628049
|
|
46 6.08629460
|
|
47 6.08629460
|
|
48 6.08677989
|
|
49 6.08677989
|
|
50 6.09734429
|
|
51 8.11280723
|
|
52 8.11945693
|
|
53 8.11945693
|
|
54 8.12038438
|
|
55 8.12038438
|
|
56 8.16440276
|
|
57 8.16440276
|
|
58 8.16829063
|
|
59 8.16829063
|
|
60 8.25293911
|
|
61 9.64353316
|
|
62 9.69984932
|
|
63 9.69984932
|
|
64 9.70401414
|
|
65 9.74694783
|
|
66 9.74694783
|
|
67 9.75617442
|
|
68 9.79482279
|
|
69 22.47279468
|
|
70 22.58056149
|
|
|
|
Total CPU time for UHF = 2.003 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 17.347 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.351886 | 9.575317 |
|
|
| 2 | 0.355208 | 9.665706 |
|
|
| 3 | 0.472170 | 12.848402 |
|
|
| 4 | 0.479320 | 13.042962 |
|
|
| 5 | 0.588918 | 16.025263 |
|
|
| 6 | 0.588918 | 16.025263 |
|
|
| 7 | 0.595547 | 16.205650 |
|
|
| 8 | 0.603960 | 16.434577 |
|
|
| 9 | 0.603960 | 16.434577 |
|
|
| 10 | 0.616961 | 16.788352 |
|
|
| 11 | 0.683100 | 18.588094 |
|
|
| 12 | 0.683276 | 18.592887 |
|
|
| 13 | 0.860103 | 23.404597 |
|
|
| 14 | 0.860103 | 23.404597 |
|
|
| 15 | 0.861695 | 23.447902 |
|
|
| 16 | 0.861695 | 23.447902 |
|
|
| 17 | 0.955447 | 25.999036 |
|
|
| 18 | 0.960470 | 26.135733 |
|
|
| 19 | 1.219459 | 33.183163 |
|
|
| 20 | 1.221298 | 33.233212 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.739047 0.546191 0.129341
|
|
3 0.000000 -0.000000 -0.494087 0.244122 0.076845
|
|
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
5 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
6 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 -0.000000 0.000000 -1.028821 1.058473 0.420247
|
|
8 -0.010929 1.338857 0.000000 1.792658 0.721795
|
|
9 1.338857 0.010929 -0.000000 1.792658 0.721795
|
|
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
11 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
12 -0.000000 -0.000000 -0.000735 0.000001 0.000000
|
|
13 0.033318 0.003569 0.000000 0.001123 0.000644
|
|
14 0.003569 -0.033318 -0.000000 0.001123 0.000644
|
|
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 0.245618 0.060328 0.038629
|
|
19 0.000000 0.000000 0.003770 0.000014 0.000012
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20 0.000000 -0.000000 0.000000 0.000000 0.000000
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---------------------------------------------------------------
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Excitation n. 1: 9.575317 eV f = 0.0000 <S**2> = 0.2217
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-------------------------------------------------------------
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1A -> 2A = 0.692734
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|
1B -> 2B = -0.692734
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|
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-------------------------------------------------------------
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Excitation n. 2: 9.665706 eV f = 0.1293 <S**2> = 0.2395
|
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-------------------------------------------------------------
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1A -> 2A = 0.693816
|
|
1A -> 5A = -0.123975
|
|
1B -> 2B = 0.693816
|
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1B -> 5B = -0.123975
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-------------------------------------------------------------
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Excitation n. 3: 12.848402 eV f = 0.0768 <S**2> = 0.9985
|
|
-------------------------------------------------------------
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1A -> 3A = 0.695533
|
|
1A -> 5A = 0.106500
|
|
1B -> 3B = 0.695533
|
|
1B -> 5B = 0.106500
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|
|
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-------------------------------------------------------------
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Excitation n. 4: 13.042962 eV f = 0.0000 <S**2> = 0.9947
|
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-------------------------------------------------------------
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1A -> 3A = -0.696101
|
|
1B -> 3B = 0.696101
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 5: 16.025263 eV f = 0.0000 <S**2> = 1.0292
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.106527
|
|
1A -> 7A = 0.674684
|
|
1A -> 8A = -0.162841
|
|
1B -> 6B = -0.630210
|
|
1B -> 7B = -0.263405
|
|
1B -> 8B = 0.133542
|
|
1B -> 9B = 0.119752
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|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.025263 eV f = 0.0000 <S**2> = 1.0292
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.674684
|
|
1A -> 7A = 0.106527
|
|
1A -> 9A = 0.162841
|
|
1B -> 6B = 0.263405
|
|
1B -> 7B = -0.630210
|
|
1B -> 8B = 0.119752
|
|
1B -> 9B = -0.133542
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.205650 eV f = 0.4202 <S**2> = 0.9927
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.122654
|
|
1A -> 3A = -0.102477
|
|
1A -> 5A = 0.662932
|
|
1A -> 10A = 0.168722
|
|
1B -> 2B = 0.122654
|
|
1B -> 3B = -0.102477
|
|
1B -> 5B = 0.662932
|
|
1B -> 10B = 0.168722
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.434577 eV f = 0.7218 <S**2> = 0.9767
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.568874
|
|
1A -> 7A = 0.368746
|
|
1A -> 9A = -0.189107
|
|
1B -> 6B = 0.612435
|
|
1B -> 7B = -0.290714
|
|
1B -> 9B = -0.197888
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.434577 eV f = 0.7218 <S**2> = 0.9767
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.368746
|
|
1A -> 7A = 0.568874
|
|
1A -> 8A = -0.189107
|
|
1B -> 6B = 0.290714
|
|
1B -> 7B = 0.612435
|
|
1B -> 8B = -0.197888
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.788352 eV f = 0.0000 <S**2> = 0.8547
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.668636
|
|
1A -> 10A = -0.173463
|
|
1B -> 5B = 0.668636
|
|
1B -> 10B = 0.173463
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.588094 eV f = 0.0000 <S**2> = 0.8868
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.697519
|
|
1B -> 4B = -0.697519
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.592887 eV f = 0.0000 <S**2> = 0.8739
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.700858
|
|
1B -> 4B = 0.700858
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.404597 eV f = 0.0006 <S**2> = 1.0229
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.176568
|
|
1A -> 8A = -0.664811
|
|
1A -> 9A = 0.135086
|
|
1B -> 6B = -0.102461
|
|
1B -> 7B = -0.170253
|
|
1B -> 8B = -0.675151
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.404597 eV f = 0.0006 <S**2> = 1.0229
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.176568
|
|
1A -> 8A = 0.135086
|
|
1A -> 9A = 0.664811
|
|
1B -> 6B = 0.170253
|
|
1B -> 7B = -0.102461
|
|
1B -> 9B = 0.675151
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.447902 eV f = 0.0000 <S**2> = 0.9711
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.163677
|
|
1A -> 8A = 0.675523
|
|
1A -> 9A = -0.104792
|
|
1B -> 7B = -0.149794
|
|
1B -> 8B = -0.676486
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.447902 eV f = 0.0000 <S**2> = 0.9711
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.163677
|
|
1A -> 8A = -0.104792
|
|
1A -> 9A = -0.675523
|
|
1B -> 6B = 0.149794
|
|
1B -> 9B = 0.676486
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.999036 eV f = 0.0000 <S**2> = 1.0761
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.169296
|
|
1A -> 10A = -0.680664
|
|
1B -> 5B = -0.169296
|
|
1B -> 10B = 0.680664
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 26.135733 eV f = 0.0386 <S**2> = 0.9113
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.167592
|
|
1A -> 10A = -0.681621
|
|
1B -> 5B = 0.167592
|
|
1B -> 10B = -0.681621
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.183163 eV f = 0.0000 <S**2> = 1.0287
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.681166
|
|
1A -> 12A = -0.170056
|
|
1B -> 11B = -0.681166
|
|
1B -> 12B = 0.170056
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.233212 eV f = 0.0000 <S**2> = 0.9741
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.678532
|
|
1A -> 12A = -0.180788
|
|
1B -> 11B = 0.678532
|
|
1B -> 12B = -0.180788
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.109951
|
|
|
|
Total CPU time for CIS = 0.007 seconds
|
|
|
|
Total CPU time for QuAcK = 20.498 seconds
|
|
|