2614 lines
185 KiB
Plaintext
2614 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000275 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.680868 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 5.1967468450
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------------------
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Nuclear repulsion energy = 0.1924280766
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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 = 1.138 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 | -0.8339265682 | -0.4157543457 | 1.000000 |
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| 2 | -0.8804754763 | -0.4101069768 | 0.063989 |
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| 3 | -0.9384011884 | -0.4803223677 | 0.074388 |
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| 4 | -0.9835533817 | -0.5567917323 | 0.045206 |
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| 5 | -0.9971027248 | -0.5957493594 | 0.019228 |
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| 6 | -0.9997053194 | -0.6120178414 | 0.007462 |
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| 7 | -1.0001469752 | -0.6187796405 | 0.002937 |
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| 8 | -1.0002202402 | -0.6216160485 | 0.001232 |
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| 9 | -1.0002324197 | -0.6228074521 | 0.000523 |
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| 10 | -1.0002344573 | -0.6233067121 | 0.000220 |
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| 11 | -1.0002348000 | -0.6235152816 | 0.000092 |
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| 12 | -1.0002348579 | -0.6236021688 | 0.000038 |
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| 13 | -1.0002348677 | -0.6236382820 | 0.000016 |
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| 14 | -1.0002348693 | -0.6236532648 | 0.000007 |
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| 15 | -1.0002348696 | -0.6236594722 | 0.000003 |
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| 16 | -1.0002348697 | -0.6236620413 | 0.000001 |
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| 17 | -1.0002348697 | -0.6236631036 | 0.000000 |
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| 18 | -1.0002348697 | -0.6236635426 | 0.000000 |
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| 19 | -1.0002348697 | -0.6236637240 | 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: -1.3856183037 au
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One-electron a energy: -0.6928091519 au
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One-electron b energy: -0.6928091519 au
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Kinetic energy: 0.9970221933 au
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Kinetic a energy: 0.4985110967 au
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Kinetic b energy: 0.4985110967 au
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Potential energy: -2.3826404971 au
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Potential a energy: -1.1913202485 au
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Potential b energy: -1.1913202485 au
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-------------------------------------------------
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Two-electron energy: 0.1929553574 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1929553574 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.8166190814 au
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Hartree aa energy: 0.3118318620 au
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Hartree ab energy: 0.1929553574 au
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Hartree bb energy: 0.3118318620 au
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Exchange energy: -0.6236637240 au
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Exchange a energy: -0.3118318620 au
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Exchange b energy: -0.3118318620 au
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-------------------------------------------------
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Electronic energy: -1.1926629463 au
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Nuclear repulsion: 0.1924280766 au
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UHF energy: -1.0002348697 au
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-------------------------------------------------
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UHF HOMO a energy: -13.601714 eV
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UHF LUMO a energy: 1.348990 eV
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UHF HOMOa-LUMOa gap: 14.950704 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.601714 eV
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UHF LUMO b energy: 1.348990 eV
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UHF HOMOb-LUMOb gap : 14.950704 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.226334
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<S**2> (exact) : 0.000000
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<S**2> : 0.989141
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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 0.02038369 -0.73227676 0.05689498 -0.00514218 0.15668944
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2 -0.00207243 -0.02081356 -0.01099523 0.38197587 0.02872279
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3 -0.00752699 0.77712995 -0.00855493 -3.13690077 -0.10723037
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4 -0.00220135 -0.88457099 0.30296773 1.97306380 0.05285546
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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 -0.00003977 0.00227740 0.03699875 -0.07645290 -0.40548239
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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 0.00094142 -0.00813832 -0.14274101 0.27816495 1.47987884
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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 0.00133774 0.00441787 0.08445380 -0.14823855 -0.82572545
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14 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
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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 0.00015343 -0.00876472 0.00173094 0.02603780 -0.00168640
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00004133 -0.00878763 -0.00401017 0.02685846 0.00431374
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20 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
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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 0.00005049 -0.07847591 -0.01457161 0.34213487 0.02635662
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00095062 -0.07828166 0.01088828 0.33767258 -0.00486724
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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 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
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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 -0.00017405 0.00146424 0.02319064 -0.04968505 -0.26263149
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.00020610 0.00328940 0.05474281 -0.11144001 -0.59035434
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36 1.00920635 0.10480977 -0.09620351 0.03127668 0.11949806
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37 -0.00507988 -0.00616012 -0.25564286 0.00912668 0.04225357
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38 -0.00690350 0.08119271 2.69594613 0.01022083 -0.14562173
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39 -0.00233812 0.02976682 -2.12252783 -0.29092871 -0.01959295
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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 -0.00046331 0.00518463 -0.05563959 0.05673953 0.49149620
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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 0.00168049 -0.01317596 0.19973284 -0.21569766 -1.77496361
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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 -0.00083967 0.01632569 -0.11488737 0.12449788 1.06794289
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49 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
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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 0.00071746 -0.00040831 -0.02418838 -0.00189702 -0.00070012
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00068623 -0.00169227 -0.02475539 0.00499792 0.00343012
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55 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
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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 0.00075720 -0.01090491 -0.28600805 0.01829739 0.02962952
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00090118 -0.00641683 -0.28253473 -0.01340021 0.00687773
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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 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
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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 -0.00029682 0.00327511 -0.03603278 0.03567846 0.31773139
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00068199 0.00681373 -0.08081637 0.08348256 0.71284832
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.08350401
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.10603130
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.71460916
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.64381213
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5 0.05191739 0.29762910 0.01546429 -0.73307547 0.00000000
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6 0.29762910 -0.05191739 -0.73307547 -0.01546429 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.62226018
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8 -0.18920952 -1.08468979 -0.05631791 2.66971640 0.00000000
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9 -1.08468979 0.18920952 2.66971640 0.05631791 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -2.26381246
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11 0.09465408 0.54262762 0.03052407 -1.44697506 0.00000000
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12 0.54262762 -0.09465408 -1.44697506 -0.03052407 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.34682572
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14 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
16 -0.00041067 -0.00235424 0.00002128 -0.00100859 0.00000000
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|
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
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|
18 -0.00235424 0.00041067 -0.00100859 -0.00002128 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00184338 0.01056760 -0.00009701 0.00459851 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
|
|
24 0.01056760 -0.00184338 0.00459851 0.00009701 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03585434
|
|
26 0.07592168 0.43523958 0.02254614 -1.06878612 0.00000000
|
|
27 0.19464506 -0.03395321 -0.47797568 -0.01008294 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
|
|
29 0.03395321 0.19464506 0.01008294 -0.47797568 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.03413334 0.19567769 0.01007410 -0.47755642 0.00000000
|
|
32 0.43523958 -0.07592168 -1.06878612 -0.02254614 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 0.40458521
|
|
34 0.19567769 -0.03413334 -0.47755642 -0.01007410 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.90121598
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.13717475
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12502119
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.80080928
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.65259624
|
|
40 0.11809894 0.67703102 -0.00508191 0.24090495 0.00000000
|
|
41 0.67703102 -0.11809894 0.24090495 0.00508191 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.46436882
|
|
43 -0.42644536 -2.44470222 0.01828932 -0.86699400 0.00000000
|
|
44 -2.44470222 0.42644536 -0.86699400 -0.01828932 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.66838131
|
|
46 0.23938210 1.37231635 -0.01147118 0.54378418 0.00000000
|
|
47 1.37231635 -0.23938210 0.54378418 0.01147118 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 1.08669065
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00016272 0.00093283 0.00005855 -0.00277530 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
|
|
53 0.00093283 -0.00016272 -0.00277530 -0.00005855 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01291467
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00075094 -0.00430494 -0.00027415 0.01299602 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
|
|
59 -0.00430494 0.00075094 0.01299602 0.00027415 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761637
|
|
61 0.17193212 0.98564287 -0.00736488 0.34912784 0.00000000
|
|
62 0.44079289 -0.07689038 0.15613472 0.00329368 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
|
|
64 0.07689038 0.44079289 -0.00329368 0.15613472 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.07696442 0.44121737 -0.00326846 0.15493957 0.00000000
|
|
67 0.98564287 -0.17193212 0.34912784 0.00736488 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 0.30142497
|
|
69 0.44121737 -0.07696442 0.15493957 0.00326846 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.66921529
|
|
11 12 13 14 15
|
|
1 1.08746603 2.78708282 0.00000000 0.00000000 -0.24860853
|
|
2 0.43109811 1.21497743 0.00000000 0.00000000 -0.04052429
|
|
3 -2.34502676 -6.28740050 0.00000000 0.00000000 0.44307896
|
|
4 0.07253247 0.65230246 0.00000000 0.00000000 0.11355224
|
|
5 0.00000000 0.00000000 0.78498041 0.01922224 0.00000000
|
|
6 0.00000000 0.00000000 -0.01922224 0.78498041 0.00000000
|
|
7 0.03166155 -0.02343055 0.00000000 0.00000000 -0.49482883
|
|
8 0.00000000 0.00000000 -2.95875447 -0.07245262 0.00000000
|
|
9 0.00000000 0.00000000 0.07245262 -2.95875447 0.00000000
|
|
10 -0.10347189 0.08253912 0.00000000 0.00000000 1.90105103
|
|
11 0.00000000 0.00000000 0.50010380 0.01224631 0.00000000
|
|
12 0.00000000 0.00000000 -0.01224631 0.50010380 0.00000000
|
|
13 0.06199960 0.02299696 0.00000000 0.00000000 -0.20614080
|
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26 27 28 29 30
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31 32 33 34 35
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11 0.00000000 0.03032215 -0.00360701 0.00000000 0.00000000
|
|
12 0.00000000 0.00360701 0.03032215 0.00000000 0.00000000
|
|
13 -0.09877625 0.00000000 0.00000000 0.00000000 0.00000000
|
|
14 0.32917000 0.00000000 0.00000000 -0.00008887 -0.01264634
|
|
15 0.00000000 0.00000000 0.00000000 0.01460274 -0.00010261
|
|
16 0.00000000 0.21652930 -0.02575749 0.00000000 0.00000000
|
|
17 0.32917000 0.00000000 0.00000000 0.00008887 0.01264634
|
|
18 0.00000000 0.02575749 0.21652930 0.00000000 0.00000000
|
|
19 -0.69669155 0.00000000 0.00000000 0.00000000 0.00000000
|
|
20 -0.16685933 0.00000000 0.00000000 0.00004210 0.00599168
|
|
21 0.00000000 0.00000000 0.00000000 -0.00691859 0.00004862
|
|
22 0.00000000 -0.10254935 0.01219888 0.00000000 0.00000000
|
|
23 -0.16685933 0.00000000 0.00000000 -0.00004210 -0.00599168
|
|
24 0.00000000 -0.01219888 -0.10254935 0.00000000 0.00000000
|
|
25 0.31817359 0.00000000 0.00000000 0.00000000 0.00000000
|
|
26 0.00000000 0.04298581 -0.00511343 0.00000000 0.00000000
|
|
27 0.00000000 0.00228679 0.01922384 0.00000000 0.00000000
|
|
28 -0.06633821 0.00000000 0.00000000 -0.00000046 -0.00006504
|
|
29 0.00000000 0.01922384 -0.00228679 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00007510 -0.00000053
|
|
31 0.00000000 0.02050468 -0.00243916 0.00000000 0.00000000
|
|
32 0.00000000 0.00511343 0.04298581 0.00000000 0.00000000
|
|
33 -0.06633821 0.00000000 0.00000000 0.00000046 0.00006504
|
|
34 0.00000000 0.00243916 0.02050468 0.00000000 0.00000000
|
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35 -0.15463884 0.00000000 0.00000000 0.00000000 0.00000000
|
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36 -0.52508752 0.00000000 0.00000000 0.00000000 0.00000000
|
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37 0.22202098 0.00000000 0.00000000 0.00000000 0.00000000
|
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38 0.20790045 0.00000000 0.00000000 0.00000000 0.00000000
|
|
39 0.18384984 0.00000000 0.00000000 0.00000000 0.00000000
|
|
40 0.00000000 0.00552341 -0.00065704 0.00000000 0.00000000
|
|
41 0.00000000 0.00065704 0.00552341 0.00000000 0.00000000
|
|
42 0.04574120 0.00000000 0.00000000 0.00000000 0.00000000
|
|
43 0.00000000 -0.01249470 0.00148632 0.00000000 0.00000000
|
|
44 0.00000000 -0.00148632 -0.01249470 0.00000000 0.00000000
|
|
45 -0.11008329 0.00000000 0.00000000 0.00000000 0.00000000
|
|
46 0.00000000 0.00300180 -0.00035708 0.00000000 0.00000000
|
|
47 0.00000000 0.00035708 0.00300180 0.00000000 0.00000000
|
|
48 0.02245713 0.00000000 0.00000000 0.00000000 0.00000000
|
|
49 0.49740920 0.00000000 0.00000000 -0.00744681 -1.05974644
|
|
50 0.00000000 0.00000000 0.00000000 1.22368979 -0.00859883
|
|
51 0.00000000 -1.19548263 0.14221000 0.00000000 0.00000000
|
|
52 0.49740920 0.00000000 0.00000000 0.00744681 1.05974644
|
|
53 0.00000000 -0.14221000 -1.19548263 0.00000000 0.00000000
|
|
54 -1.01887783 0.00000000 0.00000000 0.00000000 0.00000000
|
|
55 -0.25029432 0.00000000 0.00000000 0.00362829 0.51633741
|
|
56 0.00000000 0.00000000 0.00000000 -0.59621509 0.00418959
|
|
57 0.00000000 0.58241682 -0.06928206 0.00000000 0.00000000
|
|
58 -0.25029432 0.00000000 0.00000000 -0.00362829 -0.51633741
|
|
59 0.00000000 0.06928206 0.58241682 0.00000000 0.00000000
|
|
60 0.48937026 0.00000000 0.00000000 0.00000000 0.00000000
|
|
61 0.00000000 0.00429031 -0.00051036 0.00000000 0.00000000
|
|
62 0.00000000 0.00022824 0.00191868 0.00000000 0.00000000
|
|
63 0.01885238 0.00000000 0.00000000 0.00000019 0.00002687
|
|
64 0.00000000 0.00191868 -0.00022824 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 -0.00003103 0.00000022
|
|
66 0.00000000 0.00182751 -0.00021739 0.00000000 0.00000000
|
|
67 0.00000000 0.00051036 0.00429031 0.00000000 0.00000000
|
|
68 0.01885238 0.00000000 0.00000000 -0.00000019 -0.00002687
|
|
69 0.00000000 0.00021739 0.00182751 0.00000000 0.00000000
|
|
70 0.03816343 0.00000000 0.00000000 0.00000000 0.00000000
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.63400718
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.24883717
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.33169578
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.12248587
|
|
5 0.00000000 0.00000000 0.01157518 -0.00566661 0.00000000
|
|
6 0.00000000 0.00000000 -0.00566661 -0.01157518 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.24224302
|
|
8 0.00000000 0.00000000 -0.02783247 0.01362533 0.00000000
|
|
9 0.00000000 0.00000000 0.01362533 0.02783247 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.65026391
|
|
11 0.00000000 0.00000000 0.00716621 -0.00350821 0.00000000
|
|
12 0.00000000 0.00000000 -0.00350821 -0.00716621 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745165
|
|
14 -0.00545974 1.05941281 0.00000000 0.00000000 -0.51605009
|
|
15 1.22330454 0.00630436 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -1.08119479 0.52929683 0.00000000
|
|
17 0.00545974 -1.05941281 0.00000000 0.00000000 -0.51605009
|
|
18 0.00000000 0.00000000 0.52929683 1.08119479 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.00633559
|
|
20 0.00264804 -0.51382749 0.00000000 0.00000000 0.24764624
|
|
21 -0.59331688 -0.00305769 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.52515186 -0.25708708 0.00000000
|
|
23 -0.00264804 0.51382749 0.00000000 0.00000000 0.24764624
|
|
24 0.00000000 0.00000000 -0.25708708 -0.52515186 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.52281377
|
|
26 0.00000000 0.00000000 0.00944038 -0.00462152 0.00000000
|
|
27 0.00000000 0.00000000 -0.00206681 -0.00422187 0.00000000
|
|
28 -0.00000014 0.00002777 0.00000000 0.00000000 -0.10009054
|
|
29 0.00000000 0.00000000 0.00422187 -0.00206681 0.00000000
|
|
30 0.00003207 0.00000017 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00471396 -0.00230771 0.00000000
|
|
32 0.00000000 0.00000000 -0.00462152 -0.00944038 0.00000000
|
|
33 0.00000014 -0.00002777 0.00000000 0.00000000 -0.10009054
|
|
34 0.00000000 0.00000000 -0.00230771 -0.00471396 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.24787103
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.91984287
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.36299433
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.46019203
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.21211378
|
|
40 0.00000000 0.00000000 -0.04527647 0.02216501 0.00000000
|
|
41 0.00000000 0.00000000 0.02216501 0.04527647 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.27338647
|
|
43 0.00000000 0.00000000 0.10456340 -0.05118881 0.00000000
|
|
44 0.00000000 0.00000000 -0.05118881 -0.10456340 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.71739142
|
|
46 0.00000000 0.00000000 -0.02727697 0.01335339 0.00000000
|
|
47 0.00000000 0.00000000 0.01335339 0.02727697 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.19798943
|
|
49 0.00006566 -0.01274028 0.00000000 0.00000000 0.35702948
|
|
50 -0.01471121 -0.00007581 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.19737705 0.09662556 0.00000000
|
|
52 -0.00006566 0.01274028 0.00000000 0.00000000 0.35702948
|
|
53 0.00000000 0.00000000 0.09662556 0.19737705 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.67972772
|
|
55 -0.00003271 0.00634788 0.00000000 0.00000000 -0.16596418
|
|
56 0.00732990 0.00003777 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.09849952 -0.04822025 0.00000000
|
|
58 0.00003271 -0.00634788 0.00000000 0.00000000 -0.16596418
|
|
59 0.00000000 0.00000000 -0.04822025 -0.09849952 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.37352023
|
|
61 0.00000000 0.00000000 -0.03460787 0.01694222 0.00000000
|
|
62 0.00000000 0.00000000 0.00757679 0.01547711 0.00000000
|
|
63 0.00000033 -0.00006322 0.00000000 0.00000000 -0.10882005
|
|
64 0.00000000 0.00000000 -0.01547711 0.00757679 0.00000000
|
|
65 -0.00007300 -0.00000038 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.01670620 0.00817849 0.00000000
|
|
67 0.00000000 0.00000000 0.01694222 0.03460787 0.00000000
|
|
68 -0.00000033 0.00006322 0.00000000 0.00000000 -0.10882005
|
|
69 0.00000000 0.00000000 0.00817849 0.01670620 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.26788900
|
|
61 62 63 64 65
|
|
1 -3.82311697 -0.00000000 -0.00000000 -13.11714016 0.00000000
|
|
2 0.91929994 0.00000000 0.00000000 2.93596677 0.00000000
|
|
3 2.41704103 0.00000000 0.00000000 8.70615882 0.00000000
|
|
4 1.06601372 0.00000000 0.00000000 3.47720618 0.00000000
|
|
5 0.00000000 -0.25114689 0.05473938 0.00000000 1.33868166
|
|
6 0.00000000 0.05473938 0.25114689 0.00000000 -0.05345266
|
|
7 -0.17604856 0.00000000 0.00000000 0.13453839 0.00000000
|
|
8 0.00000000 1.79332929 -0.39086981 0.00000000 -8.85762618
|
|
9 0.00000000 -0.39086981 -1.79332929 0.00000000 0.35367906
|
|
10 1.11628748 0.00000000 0.00000000 -0.73501787 0.00000000
|
|
11 0.00000000 -0.11365370 0.02477169 0.00000000 0.66161774
|
|
12 0.00000000 0.02477169 0.11365370 0.00000000 -0.02641795
|
|
13 -0.09944092 0.00000000 0.00000000 0.10203206 0.00000000
|
|
14 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.01714193 0.00373622 0.00000000 -0.00511644
|
|
17 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
|
18 0.00000000 0.00373622 0.01714193 0.00000000 0.00020430
|
|
19 0.19411736 0.00000000 0.00000000 0.47518980 0.00000000
|
|
20 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.01455009 -0.00317130 0.00000000 0.00435098
|
|
23 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
|
24 0.00000000 -0.00317130 -0.01455009 0.00000000 -0.00017373
|
|
25 -0.26711884 0.00000000 0.00000000 -0.82263989 0.00000000
|
|
26 0.00000000 -1.02545843 0.22350649 0.00000000 4.96187354
|
|
27 0.00000000 0.09995514 0.45859895 0.00000000 -0.08860387
|
|
28 -0.26543101 0.00000000 0.00000000 0.16353608 0.00000000
|
|
29 0.00000000 -0.45859895 0.09995514 0.00000000 2.21901731
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.45368321 0.09888372 0.00000000 2.22041549
|
|
32 0.00000000 0.22350649 1.02545843 0.00000000 -0.19812428
|
|
33 -0.26543101 0.00000000 0.00000000 0.16353608 0.00000000
|
|
34 0.00000000 0.09888372 0.45368321 0.00000000 -0.08865970
|
|
35 -0.62299905 0.00000000 0.00000000 0.39140326 0.00000000
|
|
36 -14.23420595 0.00000000 0.00000000 3.60137152 0.00000000
|
|
37 3.20439771 0.00000000 0.00000000 -0.75225149 0.00000000
|
|
38 9.42322126 0.00000000 -0.00000000 -2.47635807 0.00000000
|
|
39 3.76915916 0.00000000 0.00000000 -0.92530121 0.00000000
|
|
40 0.00000000 -1.30837804 0.28517098 0.00000000 -0.34262562
|
|
41 0.00000000 0.28517098 1.30837804 -0.00000000 0.01368081
|
|
42 0.07230993 0.00000000 0.00000000 0.62186173 0.00000000
|
|
43 0.00000000 8.65006699 -1.88534813 0.00000000 2.13254851
|
|
44 0.00000000 -1.88534813 -8.65006699 0.00000000 -0.08515123
|
|
45 -0.50314396 0.00000000 -0.00000000 -3.86800319 0.00000000
|
|
46 0.00000000 -0.63833632 0.13913027 0.00000000 -0.17808700
|
|
47 0.00000000 0.13913027 0.63833632 0.00000000 0.00711089
|
|
48 0.03266103 0.00000000 0.00000000 0.33530635 0.00000000
|
|
49 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00258242 -0.00056286 0.00000000 -0.01717446
|
|
52 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
|
53 0.00000000 -0.00056286 -0.00258242 0.00000000 0.00068576
|
|
54 0.57186365 0.00000000 0.00000000 -0.09212536 0.00000000
|
|
55 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00224485 0.00048928 0.00000000 0.01485774
|
|
58 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
|
59 0.00000000 0.00048928 0.00224485 0.00000000 -0.00059326
|
|
60 -0.93633209 0.00000000 0.00000000 0.20610431 0.00000000
|
|
61 0.00000000 -4.85150364 1.05742225 0.00000000 -1.17485948
|
|
62 0.00000000 0.47289361 2.16965839 -0.00000000 0.02097939
|
|
63 0.12704912 0.00000000 0.00000000 0.94189950 0.00000000
|
|
64 0.00000000 -2.16965839 0.47289361 0.00000000 -0.52541313
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -2.16882256 0.47271143 0.00000000 -0.53046162
|
|
67 0.00000000 1.05742225 4.85150364 -0.00000000 0.04691135
|
|
68 0.12704912 0.00000000 0.00000000 0.94189950 0.00000000
|
|
69 0.00000000 0.47271143 2.16882256 -0.00000000 0.02118098
|
|
70 0.28601942 0.00000000 0.00000000 2.14062352 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 5.61504384 0.44332927 -52.03582669 -56.48363199
|
|
2 0.00000000 -1.18534168 -0.10029900 25.28370466 27.28408196
|
|
3 0.00000000 -3.77915862 -0.22399838 30.53141788 33.50672567
|
|
4 0.00000000 -1.39290224 -0.18292423 14.71149403 15.75598586
|
|
5 0.05345266 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 1.33868166 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.30074864 -1.47161090 0.02023271 -0.02227735
|
|
8 -0.35367906 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 -8.85762618 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 -1.71547402 9.33293807 -0.08501849 0.09279930
|
|
11 0.02641795 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 0.66161774 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.22423547 -0.74613656 -0.01589663 0.00098046
|
|
14 0.00000000 -0.22361051 -0.03137464 -3.38924161 -3.63677789
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00020430 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 -0.22361051 -0.03137464 -3.38924161 -3.63677789
|
|
18 -0.00511644 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 -0.31936896 -0.01523554 -3.35006294 -3.67508295
|
|
20 0.00000000 0.34298520 0.02603759 -3.09452474 -3.47860351
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00017373 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.34298520 0.02603759 -3.09452474 -3.47860351
|
|
24 0.00435098 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.43252095 0.01283710 -3.15993098 -3.41631825
|
|
26 0.19812428 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 2.21901731 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.39683770 -2.31577431 0.03296698 -0.03338345
|
|
29 0.08860387 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.08865970 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 4.96187354 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.39683770 -2.31577431 0.03296698 -0.03338345
|
|
34 2.22041549 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.91986156 -5.17723648 0.04342626 -0.04443921
|
|
36 0.00000000 -1.00112480 1.47078213 -56.09201483 52.45407442
|
|
37 0.00000000 0.18342823 -0.26461456 27.24323482 -25.32726376
|
|
38 0.00000000 0.77842763 -1.00442166 32.93933846 -31.14209509
|
|
39 0.00000000 0.16012723 -0.32417699 15.84225480 -14.61722327
|
|
40 -0.01368081 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 -0.34262562 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 1.39482952 0.16637635 -0.01854872 -0.02367675
|
|
43 0.08515123 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 2.13254851 0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 -8.72864113 -1.24841781 0.07793573 0.09864449
|
|
46 -0.00711089 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 -0.17808700 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.72327340 0.01011068 0.01575278 0.00217833
|
|
49 0.00000000 0.03715730 -0.05782771 -3.65048303 3.37466800
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00068576 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.03715730 -0.05782771 -3.65048303 3.37466800
|
|
53 -0.01717446 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.06127713 -0.15370461 -3.61431160 3.41573288
|
|
55 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00059326 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 -0.07413852 0.06760551 -3.34502331 3.23895903
|
|
59 0.01485774 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 -0.09669059 0.15888148 -3.40557857 3.17201171
|
|
61 -0.04691135 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 -0.52541313 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 2.15868235 0.34030071 -0.03039213 -0.03568689
|
|
64 -0.02097939 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.02118098 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 -1.17485948 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 2.15868235 0.34030071 -0.03039213 -0.03568689
|
|
69 -0.53046162 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 4.82812729 0.72503494 -0.04001809 -0.04743557
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.00920635 -0.10480977 0.09620351 0.03127668 0.11949806
|
|
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00020610 0.00328940 0.05474281 0.11144001 0.59035434
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.13717475
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.12502119
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.80080928
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65259624
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5 0.54934361 -0.41296484 0.23344965 -0.05968487 0.00000000
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6 0.41296484 0.54934361 -0.05968487 -0.23344965 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.46436882
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9 -1.49118139 -1.98363370 0.21480017 0.84016307 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 1.66838131
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11 1.11349878 -0.83706416 0.52695565 -0.13472404 0.00000000
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12 0.83706416 1.11349878 -0.13472404 -0.52695565 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.08669065
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 -0.00075690 0.00056899 0.00268942 -0.00068759 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015893
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18 -0.00056899 -0.00075690 -0.00068759 -0.00268942 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01291467
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00349303 -0.00262586 -0.01259383 0.00321980 0.00000000
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23 0.00000000 0.00000000 0.00000000 0.00000000 -0.10594746
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24 0.00262586 0.00349303 0.00321980 0.01259383 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03761637
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26 0.79975156 -0.60120709 0.33832335 -0.08649739 0.00000000
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27 0.26886798 0.35765977 -0.03868281 -0.15130280 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 -0.30142497
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29 0.35765977 -0.26886798 0.15130280 -0.03868281 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.35800419 -0.26912690 0.15014464 -0.03838671 0.00000000
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32 0.60120709 0.79975156 -0.08649739 -0.33832335 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -0.30142497
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34 0.26912690 0.35800419 -0.03838671 -0.15014464 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.66921529
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.08350401
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.10603130
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.71460916
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.64381213
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40 0.24149653 -0.18154316 -0.71038892 0.18162148 0.00000000
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41 0.18154316 0.24149653 0.18162148 0.71038892 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.62226018
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43 -0.88011832 0.66162219 2.58709647 -0.66142965 0.00000000
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44 -0.66162219 -0.88011832 -0.66142965 -2.58709647 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 2.26381246
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46 0.44028857 -0.33098355 -1.40219541 0.35849209 0.00000000
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47 0.33098355 0.44028857 0.35849209 1.40219541 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -1.34682572
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00191024 -0.00143600 0.00097738 -0.00024988 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 0.00043851
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53 0.00143600 0.00191024 -0.00024988 -0.00097738 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.01037540
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55 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 -0.00857456 0.00644586 -0.00445620 0.00113929 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 0.08717969
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59 -0.00644586 -0.00857456 0.00113929 0.00445620 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.03585434
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61 0.35315381 -0.26548066 -1.03571031 0.26479473 0.00000000
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62 0.11872656 0.15793518 0.11841980 0.46318373 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 -0.40458521
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64 0.15793518 -0.11872656 -0.46318373 0.11841980 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.15877306 -0.11935643 -0.46277744 0.11831593 0.00000000
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67 0.26548066 0.35315381 0.26479473 1.03571031 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 -0.40458521
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69 0.11935643 0.15877306 0.11831593 0.46277744 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.90121598
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11 12 13 14 15
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1 -2.69477941 1.06505746 0.00000000 0.00000000 -0.09597707
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2 -1.20961166 0.51869438 0.00000000 0.00000000 -0.14130704
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3 6.29621023 -2.56686733 0.00000000 0.00000000 0.43287367
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4 -0.65532222 0.42223534 0.00000000 0.00000000 -0.15765862
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5 0.00000000 0.00000000 2.06976485 0.17853107 0.00000000
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6 0.00000000 0.00000000 0.17853107 -2.06976485 0.00000000
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7 0.00189019 -0.01989480 0.00000000 0.00000000 -1.94510148
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8 0.00000000 0.00000000 -7.85661177 -0.67768535 0.00000000
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9 0.00000000 0.00000000 -0.67768535 7.85661177 0.00000000
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10 -0.01466979 0.05845782 0.00000000 0.00000000 7.40101860
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11 0.00000000 0.00000000 1.48315407 0.12793197 0.00000000
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12 0.00000000 0.00000000 0.12793197 -1.48315407 0.00000000
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13 -0.04006003 -0.00406349 0.00000000 0.00000000 -1.42616406
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14 -0.05399999 0.02779819 0.00000000 0.00000000 -0.00327410
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.00719360 -0.00062050 0.00000000
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17 -0.05399999 0.02779819 0.00000000 0.00000000 -0.00327410
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18 0.00000000 0.00000000 -0.00062050 0.00719360 0.00000000
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19 -0.06166246 0.00833105 0.00000000 0.00000000 0.00789395
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20 -0.91612125 0.32400119 0.00000000 0.00000000 -0.01674977
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.04685918 0.00404192 0.00000000
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23 -0.91612125 0.32400119 0.00000000 0.00000000 -0.01674977
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24 0.00000000 0.00000000 0.00404192 -0.04685918 0.00000000
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25 -0.87513783 0.43173700 0.00000000 0.00000000 -0.09087816
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26 0.00000000 0.00000000 3.05956332 0.26390781 0.00000000
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27 0.00000000 0.00000000 0.11802316 -1.36827831 0.00000000
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28 0.00068997 -0.01678536 0.00000000 0.00000000 -1.28304018
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29 0.00000000 0.00000000 1.36827831 0.11802316 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 1.36922688 0.11810498 0.00000000
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32 0.00000000 0.00000000 0.26390781 -3.05956332 0.00000000
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33 0.00068997 -0.01678536 0.00000000 0.00000000 -1.28304018
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34 0.00000000 0.00000000 0.11810498 -1.36922688 0.00000000
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35 0.00454670 -0.02892600 0.00000000 0.00000000 -2.87076850
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36 -1.08746603 -2.78708282 0.00000000 0.00000000 -0.24860853
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37 -0.43109811 -1.21497743 0.00000000 0.00000000 -0.04052429
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38 2.34502676 6.28740050 0.00000000 0.00000000 0.44307896
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39 -0.07253247 -0.65230246 0.00000000 0.00000000 0.11355224
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40 0.00000000 0.00000000 0.78231084 0.06747955 0.00000000
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41 0.00000000 0.00000000 0.06747955 -0.78231084 0.00000000
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42 0.03166155 -0.02343055 0.00000000 0.00000000 0.49482883
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43 0.00000000 0.00000000 -2.94869230 -0.25434445 0.00000000
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44 0.00000000 0.00000000 -0.25434445 2.94869230 0.00000000
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45 -0.10347189 0.08253912 0.00000000 0.00000000 -1.90105103
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46 0.00000000 0.00000000 0.49840304 0.04299060 0.00000000
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47 0.00000000 0.00000000 0.04299060 -0.49840304 0.00000000
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48 0.06199960 0.02299696 0.00000000 0.00000000 0.20614080
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49 -0.01750228 -0.06044478 0.00000000 0.00000000 -0.03518774
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.01718002 0.00148189 0.00000000
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52 -0.01750228 -0.06044478 0.00000000 0.00000000 -0.03518774
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53 0.00000000 0.00000000 0.00148189 -0.01718002 0.00000000
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54 -0.03531299 -0.05454955 0.00000000 0.00000000 0.04600102
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55 -0.38807682 -0.92617624 0.00000000 0.00000000 0.09908084
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.10786894 -0.00930442 0.00000000
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58 -0.38807682 -0.92617624 0.00000000 0.00000000 0.09908084
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59 0.00000000 0.00000000 -0.00930442 0.10786894 0.00000000
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60 -0.29497278 -0.95815035 0.00000000 0.00000000 -0.43444410
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61 0.00000000 0.00000000 1.15708296 0.09980615 0.00000000
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62 0.00000000 0.00000000 0.04463467 -0.51746323 0.00000000
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63 0.02369121 -0.01744298 0.00000000 0.00000000 0.32276505
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64 0.00000000 0.00000000 0.51746323 0.04463467 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 0.52007646 0.04486008 0.00000000
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67 0.00000000 0.00000000 0.09980615 -1.15708296 0.00000000
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68 0.02369121 -0.01744298 0.00000000 0.00000000 0.32276505
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69 0.00000000 0.00000000 0.04486008 -0.52007646 0.00000000
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70 0.04500755 -0.03579378 0.00000000 0.00000000 0.73352899
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16 17 18 19 20
|
|
1 -0.20560158 0.00000000 0.00000000 0.00000000 0.00000000
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2 0.05463399 0.00000000 0.00000000 0.00000000 0.00000000
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3 0.20808262 0.00000000 0.00000000 0.00000000 0.00000000
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4 0.20509475 0.00000000 0.00000000 0.00000000 0.00000000
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5 0.00000000 -0.78625453 0.26184873 0.00000000 0.00000000
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6 0.00000000 0.26184873 0.78625453 0.00000000 0.00000000
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7 0.75512326 0.00000000 0.00000000 0.00000000 0.00000000
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8 0.00000000 2.99226887 -0.99652439 0.00000000 0.00000000
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9 0.00000000 -0.99652439 -2.99226887 0.00000000 0.00000000
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10 -2.83366387 0.00000000 0.00000000 0.00000000 0.00000000
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11 0.00000000 -0.61065967 0.20336984 0.00000000 0.00000000
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12 0.00000000 0.20336984 0.61065967 0.00000000 0.00000000
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13 0.68100995 0.00000000 0.00000000 0.00000000 0.00000000
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14 -0.04908389 0.00000000 0.00000000 0.12722713 -0.00026555
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15 0.00000000 0.00000000 0.00000000 -0.00030663 -0.14690923
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16 0.00000000 -0.02748641 0.00915388 0.00000000 0.00000000
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17 -0.04908389 0.00000000 0.00000000 -0.12722713 0.00026555
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18 0.00000000 0.00915388 0.02748641 0.00000000 0.00000000
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19 0.06985345 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.21586493 0.00000000 0.00000000 -0.93405428 0.00194959
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21 0.00000000 0.00000000 0.00000000 0.00225120 1.07855298
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22 0.00000000 0.18620584 -0.06201270 0.00000000 0.00000000
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23 0.21586493 0.00000000 0.00000000 0.93405428 -0.00194959
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24 0.00000000 -0.06201270 -0.18620584 0.00000000 0.00000000
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25 -0.60901786 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.00000000 -1.16016784 0.38637422 0.00000000 0.00000000
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27 0.00000000 0.17279180 0.51884283 0.00000000 0.00000000
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28 0.50226693 0.00000000 0.00000000 0.00002354 -0.00000005
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29 0.00000000 -0.51884283 0.17279180 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000006 -0.00002718
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31 0.00000000 -0.51621621 0.17191705 0.00000000 0.00000000
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32 0.00000000 0.38637422 1.16016784 0.00000000 0.00000000
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33 0.50226693 0.00000000 0.00000000 -0.00002354 0.00000005
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34 0.00000000 0.17191705 0.51621621 0.00000000 0.00000000
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35 1.11131598 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.04354350 0.00000000 0.00000000 0.00000000 0.00000000
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37 -0.18739999 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.26868842 0.00000000 0.00000000 0.00000000 0.00000000
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39 -0.24723984 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 1.99382677 -0.66401019 0.00000000 0.00000000
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41 0.00000000 -0.66401019 -1.99382677 0.00000000 0.00000000
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42 1.89141674 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 -7.53335532 2.50885620 0.00000000 0.00000000
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44 0.00000000 2.50885620 7.53335532 0.00000000 0.00000000
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45 -7.13219733 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 1.40636266 -0.46836523 0.00000000 0.00000000
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47 0.00000000 -0.46836523 -1.40636266 0.00000000 0.00000000
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48 1.38985116 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.01991834 0.00000000 0.00000000 0.00269018 -0.00000562
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50 0.00000000 0.00000000 0.00000000 -0.00000648 -0.00310635
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51 0.00000000 -0.00819204 0.00272822 0.00000000 0.00000000
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52 0.01991834 0.00000000 0.00000000 -0.00269018 0.00000562
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53 0.00000000 0.00272822 0.00819204 0.00000000 0.00000000
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54 -0.01800549 0.00000000 0.00000000 0.00000000 0.00000000
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55 -0.08850895 0.00000000 0.00000000 -0.01879047 0.00003922
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56 0.00000000 0.00000000 0.00000000 0.00004529 0.02169736
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57 0.00000000 0.05352355 -0.01782511 0.00000000 0.00000000
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58 -0.08850895 0.00000000 0.00000000 0.01879047 -0.00003922
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59 0.00000000 -0.01782511 -0.05352355 0.00000000 0.00000000
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60 0.17082505 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 2.94333755 -0.98022864 0.00000000 0.00000000
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62 0.00000000 -0.43837158 -1.31630057 0.00000000 0.00000000
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|
|
61 0.00000000 0.00000000 -0.01051088 0.00002487 0.00000000
|
|
62 0.00000000 0.00000000 -0.00001112 -0.00470061 0.00000000
|
|
63 0.00000030 0.00002777 0.00000000 0.00000000 0.10009054
|
|
64 0.00000000 0.00000000 -0.00470061 0.00001112 0.00000000
|
|
65 -0.00003207 0.00000035 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00524850 0.00001242 0.00000000
|
|
67 0.00000000 0.00000000 -0.00002487 -0.01051088 0.00000000
|
|
68 -0.00000030 -0.00002777 0.00000000 0.00000000 0.10009054
|
|
69 0.00000000 0.00000000 -0.00001242 -0.00524850 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.24787103
|
|
61 62 63 64 65
|
|
1 -14.23420595 0.00000000 0.00000000 3.60137152 0.00000000
|
|
2 3.20439771 0.00000000 0.00000000 -0.75225149 0.00000000
|
|
3 9.42322126 0.00000000 0.00000000 -2.47635807 0.00000000
|
|
4 3.76915916 0.00000000 0.00000000 -0.92530121 0.00000000
|
|
5 0.00000000 -1.33183730 -0.13922997 0.00000000 0.31419065
|
|
6 0.00000000 -0.13922997 1.33183730 0.00000000 -0.13734524
|
|
7 -0.07230993 0.00000000 0.00000000 -0.62186173 0.00000000
|
|
8 0.00000000 8.80516298 0.92048973 0.00000000 -1.95556539
|
|
9 0.00000000 0.92048973 -8.80516298 0.00000000 0.85485550
|
|
10 0.50314396 0.00000000 0.00000000 3.86800319 0.00000000
|
|
11 0.00000000 -0.64978171 -0.06792803 0.00000000 0.16330732
|
|
12 0.00000000 -0.06792803 0.64978171 0.00000000 -0.07138813
|
|
13 -0.03266103 0.00000000 0.00000000 -0.33530635 0.00000000
|
|
14 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00262873 -0.00027481 0.00000000 -0.01574913
|
|
17 0.56860403 0.00000000 0.00000000 -0.18690018 0.00000000
|
|
18 0.00000000 -0.00027481 0.00262873 0.00000000 0.00688457
|
|
19 0.57186365 0.00000000 0.00000000 -0.09212536 0.00000000
|
|
20 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00228510 0.00023888 0.00000000 0.01362468
|
|
23 -0.93373732 0.00000000 0.00000000 0.28818878 0.00000000
|
|
24 0.00000000 0.00023888 -0.00228510 0.00000000 -0.00595589
|
|
25 -0.93633209 0.00000000 0.00000000 0.20610431 0.00000000
|
|
26 0.00000000 -4.93849127 -0.51626875 0.00000000 1.07735628
|
|
27 0.00000000 -0.23088240 2.20856044 0.00000000 -0.21061763
|
|
28 -0.12704912 0.00000000 0.00000000 -0.94189950 0.00000000
|
|
29 0.00000000 -2.20856044 -0.23088240 0.00000000 0.48180837
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -2.20770962 -0.23079346 0.00000000 0.48643788
|
|
32 0.00000000 -0.51626875 4.93849127 0.00000000 -0.47095533
|
|
33 -0.12704912 0.00000000 0.00000000 -0.94189950 0.00000000
|
|
34 0.00000000 -0.23079346 2.20770962 0.00000000 -0.21264137
|
|
35 -0.28601942 0.00000000 0.00000000 -2.14062352 0.00000000
|
|
36 -3.82311697 0.00000000 0.00000000 -13.11714016 0.00000000
|
|
37 0.91929994 0.00000000 0.00000000 2.93596677 0.00000000
|
|
38 2.41704103 0.00000000 0.00000000 8.70615882 0.00000000
|
|
39 1.06601372 0.00000000 0.00000000 3.47720618 0.00000000
|
|
40 0.00000000 -0.25564996 -0.02672559 0.00000000 -1.22758263
|
|
41 0.00000000 -0.02672559 0.25564996 0.00000000 0.53662525
|
|
42 0.17604856 0.00000000 0.00000000 -0.13453839 0.00000000
|
|
43 0.00000000 1.82548375 0.19083566 0.00000000 8.12251962
|
|
44 0.00000000 0.19083566 -1.82548375 0.00000000 -3.55067676
|
|
45 -1.11628748 0.00000000 0.00000000 0.73501787 0.00000000
|
|
46 0.00000000 -0.11569152 -0.01209436 0.00000000 -0.60670917
|
|
47 0.00000000 -0.01209436 0.11569152 0.00000000 0.26521674
|
|
48 0.09944092 0.00000000 0.00000000 -0.10203206 0.00000000
|
|
49 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.01744929 0.00182414 0.00000000 -0.00469182
|
|
52 0.11700170 0.00000000 0.00000000 0.54770127 0.00000000
|
|
53 0.00000000 0.00182414 -0.01744929 0.00000000 0.00205098
|
|
54 0.19411736 0.00000000 0.00000000 0.47518980 0.00000000
|
|
55 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.01481097 -0.00154834 0.00000000 0.00398988
|
|
58 -0.20249224 0.00000000 0.00000000 -0.88687165 0.00000000
|
|
59 0.00000000 -0.00154834 0.01481097 0.00000000 -0.00174414
|
|
60 -0.26711884 0.00000000 0.00000000 -0.82263989 0.00000000
|
|
61 0.00000000 -1.04384494 -0.10912331 0.00000000 -4.55008084
|
|
62 0.00000000 -0.04880143 0.46682165 0.00000000 0.88951746
|
|
63 0.26543101 0.00000000 0.00000000 -0.16353608 0.00000000
|
|
64 0.00000000 -0.46682165 -0.04880143 0.00000000 -2.03485801
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.46181776 -0.04827832 0.00000000 -2.03614016
|
|
67 0.00000000 -0.10912331 1.04384494 0.00000000 1.98902151
|
|
68 0.26543101 0.00000000 0.00000000 -0.16353608 0.00000000
|
|
69 0.00000000 -0.04827832 0.46181776 0.00000000 0.89007794
|
|
70 0.62299905 0.00000000 0.00000000 -0.39140326 0.00000000
|
|
66 67 68 69 70
|
|
1 0.00000000 -1.00112480 1.47078213 -56.09201485 -52.45407440
|
|
2 0.00000000 0.18342823 -0.26461456 27.24323483 25.32726376
|
|
3 0.00000000 0.77842763 -1.00442166 32.93933847 31.14209508
|
|
4 0.00000000 0.16012723 -0.32417699 15.84225481 14.61722326
|
|
5 -0.13734524 0.00000000 0.00000000 0.00000000 0.00000000
|
|
6 -0.31419065 0.00000000 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 -1.39482952 -0.16637635 0.01854872 -0.02367675
|
|
8 0.85485550 0.00000000 0.00000000 0.00000000 0.00000000
|
|
9 1.95556539 0.00000000 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 8.72864113 1.24841781 -0.07793573 0.09864449
|
|
11 -0.07138813 0.00000000 0.00000000 0.00000000 0.00000000
|
|
12 -0.16330732 0.00000000 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 -0.72327340 -0.01011068 -0.01575278 0.00217833
|
|
14 0.00000000 0.03715730 -0.05782771 -3.65048303 -3.37466799
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00688457 0.00000000 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.03715730 -0.05782771 -3.65048303 -3.37466799
|
|
18 0.01574913 0.00000000 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.06127713 -0.15370461 -3.61431160 -3.41573287
|
|
20 0.00000000 -0.07413852 0.06760551 -3.34502331 -3.23895903
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00595589 0.00000000 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 -0.07413852 0.06760551 -3.34502331 -3.23895903
|
|
24 -0.01362468 0.00000000 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 -0.09669059 0.15888148 -3.40557857 -3.17201171
|
|
26 -0.47095533 0.00000000 0.00000000 0.00000000 0.00000000
|
|
27 -0.48180837 0.00000000 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 -2.15868235 -0.34030071 0.03039213 -0.03568689
|
|
29 -0.21061763 0.00000000 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.21264137 0.00000000 0.00000000 0.00000000 0.00000000
|
|
32 -1.07735628 0.00000000 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 -2.15868235 -0.34030071 0.03039213 -0.03568689
|
|
34 -0.48643788 0.00000000 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 -4.82812729 -0.72503494 0.04001809 -0.04743557
|
|
36 -0.00000000 5.61504384 0.44332927 -52.03582667 56.48363201
|
|
37 0.00000000 -1.18534168 -0.10029900 25.28370465 -27.28408197
|
|
38 0.00000000 -3.77915862 -0.22399838 30.53141787 -33.50672568
|
|
39 0.00000000 -1.39290224 -0.18292423 14.71149403 -15.75598586
|
|
40 0.53662525 0.00000000 0.00000000 0.00000000 0.00000000
|
|
41 1.22758263 0.00000000 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 -0.30074864 1.47161090 -0.02023271 -0.02227735
|
|
43 -3.55067676 0.00000000 0.00000000 0.00000000 0.00000000
|
|
44 -8.12251962 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 1.71547402 -9.33293807 0.08501849 0.09279930
|
|
46 0.26521674 0.00000000 0.00000000 0.00000000 0.00000000
|
|
47 0.60670917 0.00000000 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 -0.22423547 0.74613656 0.01589663 0.00098046
|
|
49 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00205098 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 -0.22361051 -0.03137464 -3.38924161 3.63677789
|
|
53 0.00469182 0.00000000 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 -0.31936896 -0.01523554 -3.35006293 3.67508296
|
|
55 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00174414 0.00000000 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.34298520 0.02603759 -3.09452474 3.47860351
|
|
59 -0.00398988 0.00000000 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.43252095 0.01283710 -3.15993097 3.41631825
|
|
61 1.98902151 0.00000000 0.00000000 0.00000000 0.00000000
|
|
62 2.03485801 0.00000000 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
|
|
64 0.88951746 0.00000000 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.89007794 0.00000000 0.00000000 0.00000000 0.00000000
|
|
67 4.55008084 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 -0.39683770 2.31577431 -0.03296698 -0.03338345
|
|
69 2.03614016 0.00000000 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 -0.91986156 5.17723648 -0.04342626 -0.04443921
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49985378
|
|
2 0.04957446
|
|
3 0.25378092
|
|
4 0.35830822
|
|
5 0.42764367
|
|
6 0.46736795
|
|
7 0.46736795
|
|
8 0.55637977
|
|
9 0.55637977
|
|
10 0.70895730
|
|
11 1.10755772
|
|
12 1.23445695
|
|
13 1.81298634
|
|
14 1.81298634
|
|
15 1.84449753
|
|
16 1.89726416
|
|
17 1.90215375
|
|
18 1.90215375
|
|
19 2.06799543
|
|
20 2.06799543
|
|
21 2.07163616
|
|
22 2.07163616
|
|
23 2.08915393
|
|
24 2.11267584
|
|
25 2.11267584
|
|
26 2.12211157
|
|
27 2.12211157
|
|
28 2.33446469
|
|
29 3.06372503
|
|
30 3.15330284
|
|
31 4.42479444
|
|
32 4.42479444
|
|
33 4.49133778
|
|
34 4.49133778
|
|
35 4.51813925
|
|
36 4.56415130
|
|
37 6.05473286
|
|
38 6.05473286
|
|
39 6.05473318
|
|
40 6.05473318
|
|
41 6.05511546
|
|
42 6.05511546
|
|
43 6.06273202
|
|
44 6.08633596
|
|
45 6.08633596
|
|
46 6.08634740
|
|
47 6.08634740
|
|
48 6.08668808
|
|
49 6.08668808
|
|
50 6.09493109
|
|
51 8.11736110
|
|
52 8.12007876
|
|
53 8.12007876
|
|
54 8.12044463
|
|
55 8.12044463
|
|
56 8.16447586
|
|
57 8.16447586
|
|
58 8.16704925
|
|
59 8.16704925
|
|
60 8.23418028
|
|
61 9.64182825
|
|
62 9.69942027
|
|
63 9.69942027
|
|
64 9.70692893
|
|
65 9.74683866
|
|
66 9.74683866
|
|
67 9.75149607
|
|
68 9.79053313
|
|
69 22.42978855
|
|
70 22.58969982
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49985378
|
|
2 0.04957446
|
|
3 0.25378092
|
|
4 0.35830822
|
|
5 0.42764367
|
|
6 0.46736795
|
|
7 0.46736795
|
|
8 0.55637977
|
|
9 0.55637977
|
|
10 0.70895730
|
|
11 1.10755772
|
|
12 1.23445695
|
|
13 1.81298634
|
|
14 1.81298634
|
|
15 1.84449753
|
|
16 1.89726416
|
|
17 1.90215375
|
|
18 1.90215375
|
|
19 2.06799543
|
|
20 2.06799543
|
|
21 2.07163616
|
|
22 2.07163616
|
|
23 2.08915393
|
|
24 2.11267584
|
|
25 2.11267584
|
|
26 2.12211157
|
|
27 2.12211157
|
|
28 2.33446469
|
|
29 3.06372503
|
|
30 3.15330284
|
|
31 4.42479444
|
|
32 4.42479444
|
|
33 4.49133778
|
|
34 4.49133778
|
|
35 4.51813925
|
|
36 4.56415130
|
|
37 6.05473286
|
|
38 6.05473286
|
|
39 6.05473318
|
|
40 6.05473318
|
|
41 6.05511546
|
|
42 6.05511546
|
|
43 6.06273202
|
|
44 6.08633596
|
|
45 6.08633596
|
|
46 6.08634740
|
|
47 6.08634740
|
|
48 6.08668808
|
|
49 6.08668808
|
|
50 6.09493109
|
|
51 8.11736110
|
|
52 8.12007876
|
|
53 8.12007876
|
|
54 8.12044463
|
|
55 8.12044463
|
|
56 8.16447586
|
|
57 8.16447586
|
|
58 8.16704925
|
|
59 8.16704925
|
|
60 8.23418028
|
|
61 9.64182825
|
|
62 9.69942027
|
|
63 9.69942027
|
|
64 9.70692893
|
|
65 9.74683866
|
|
66 9.74683866
|
|
67 9.75149607
|
|
68 9.79053313
|
|
69 22.42978855
|
|
70 22.58969982
|
|
|
|
Total CPU time for UHF = 1.597 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 16.079 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.354389 | 9.643428 |
|
|
| 2 | 0.357238 | 9.720929 |
|
|
| 3 | 0.472947 | 12.869540 |
|
|
| 4 | 0.479453 | 13.046568 |
|
|
| 5 | 0.589824 | 16.049934 |
|
|
| 6 | 0.589824 | 16.049934 |
|
|
| 7 | 0.593043 | 16.137527 |
|
|
| 8 | 0.603913 | 16.433300 |
|
|
| 9 | 0.603913 | 16.433300 |
|
|
| 10 | 0.613559 | 16.695802 |
|
|
| 11 | 0.686797 | 18.688686 |
|
|
| 12 | 0.686849 | 18.690124 |
|
|
| 13 | 0.862627 | 23.473279 |
|
|
| 14 | 0.862627 | 23.473279 |
|
|
| 15 | 0.863976 | 23.509988 |
|
|
| 16 | 0.863976 | 23.509988 |
|
|
| 17 | 0.950431 | 25.862533 |
|
|
| 18 | 0.955139 | 25.990647 |
|
|
| 19 | 1.219188 | 33.175798 |
|
|
| 20 | 1.220801 | 33.219677 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.716603 0.513520 0.122299
|
|
3 -0.000000 -0.000000 0.484849 0.235079 0.074120
|
|
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 1.045761 1.093616 0.432374
|
|
8 -0.059632 1.337419 -0.000000 1.792245 0.721573
|
|
9 -1.337419 -0.059632 -0.000000 1.792245 0.721573
|
|
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
11 0.000000 -0.000000 -0.022500 0.000506 0.000232
|
|
12 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
13 0.020840 0.018258 -0.000000 0.000768 0.000441
|
|
14 -0.018258 0.020840 -0.000000 0.000768 0.000441
|
|
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 0.244057 0.059564 0.037928
|
|
19 -0.000000 0.000000 -0.002305 0.000005 0.000004
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 9.643428 eV f = 0.0000 <S**2> = 0.2255
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692574
|
|
1B -> 2B = -0.692574
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 9.720929 eV f = 0.1223 <S**2> = 0.2448
|
|
-------------------------------------------------------------
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1A -> 2A = 0.693762
|
|
1A -> 5A = 0.124020
|
|
1B -> 2B = -0.693762
|
|
1B -> 5B = 0.124020
|
|
|
|
-------------------------------------------------------------
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Excitation n. 3: 12.869540 eV f = 0.0741 <S**2> = 0.9947
|
|
-------------------------------------------------------------
|
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1A -> 3A = -0.695278
|
|
1A -> 5A = 0.107446
|
|
1B -> 3B = 0.695278
|
|
1B -> 5B = 0.107446
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 4: 13.046568 eV f = 0.0000 <S**2> = 0.9926
|
|
-------------------------------------------------------------
|
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1A -> 3A = 0.695491
|
|
1B -> 3B = 0.695491
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 5: 16.049934 eV f = 0.0000 <S**2> = 1.0248
|
|
-------------------------------------------------------------
|
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1A -> 6A = 0.679966
|
|
1A -> 8A = 0.165264
|
|
1B -> 6B = 0.550014
|
|
1B -> 7B = 0.407544
|
|
1B -> 9B = -0.173386
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 6: 16.049934 eV f = 0.0000 <S**2> = 1.0248
|
|
-------------------------------------------------------------
|
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1A -> 7A = 0.679966
|
|
1A -> 9A = 0.165264
|
|
1B -> 6B = 0.407544
|
|
1B -> 7B = -0.550014
|
|
1B -> 8B = 0.173386
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.137527 eV f = 0.4324 <S**2> = 0.9811
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.121800
|
|
1A -> 3A = 0.101082
|
|
1A -> 4A = -0.108089
|
|
1A -> 5A = 0.657131
|
|
1A -> 10A = 0.173805
|
|
1B -> 2B = 0.121800
|
|
1B -> 3B = -0.101082
|
|
1B -> 4B = -0.108089
|
|
1B -> 5B = 0.657131
|
|
1B -> 10B = 0.173805
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.433300 eV f = 0.7216 <S**2> = 0.9803
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.663988
|
|
1A -> 7A = -0.146569
|
|
1A -> 8A = 0.190678
|
|
1B -> 6B = -0.383974
|
|
1B -> 7B = -0.561183
|
|
1B -> 9B = 0.182499
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.433300 eV f = 0.7216 <S**2> = 0.9803
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.146569
|
|
1A -> 7A = -0.663988
|
|
1A -> 9A = -0.190678
|
|
1B -> 6B = 0.561183
|
|
1B -> 7B = -0.383974
|
|
1B -> 8B = 0.182499
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.695802 eV f = 0.0000 <S**2> = 0.8576
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.132518
|
|
1A -> 5A = -0.661167
|
|
1A -> 10A = -0.178147
|
|
1B -> 4B = -0.132518
|
|
1B -> 5B = 0.661167
|
|
1B -> 10B = 0.178147
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 18.688686 eV f = 0.0002 <S**2> = 0.8769
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.696532
|
|
1A -> 5A = -0.104277
|
|
1B -> 4B = -0.696532
|
|
1B -> 5B = -0.104277
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 18.690124 eV f = 0.0000 <S**2> = 0.8868
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.691768
|
|
1A -> 5A = 0.132522
|
|
1B -> 4B = -0.691768
|
|
1B -> 5B = -0.132522
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.473279 eV f = 0.0004 <S**2> = 1.0194
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.149076
|
|
1A -> 7A = -0.120216
|
|
1A -> 8A = 0.437533
|
|
1A -> 9A = 0.521182
|
|
1B -> 6B = 0.190972
|
|
1B -> 8B = -0.384813
|
|
1B -> 9B = 0.561235
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.473279 eV f = 0.0004 <S**2> = 1.0194
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.120216
|
|
1A -> 7A = 0.149076
|
|
1A -> 8A = 0.521182
|
|
1A -> 9A = -0.437533
|
|
1B -> 7B = 0.190972
|
|
1B -> 8B = 0.561235
|
|
1B -> 9B = 0.384813
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.509988 eV f = 0.0000 <S**2> = 0.9754
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.134851
|
|
1A -> 7A = -0.110243
|
|
1A -> 8A = 0.437008
|
|
1A -> 9A = 0.527686
|
|
1B -> 6B = -0.173775
|
|
1B -> 8B = 0.391221
|
|
1B -> 9B = -0.562472
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.509988 eV f = 0.0000 <S**2> = 0.9754
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.110243
|
|
1A -> 7A = -0.134851
|
|
1A -> 8A = -0.527686
|
|
1A -> 9A = 0.437008
|
|
1B -> 7B = 0.173775
|
|
1B -> 8B = 0.562472
|
|
1B -> 9B = 0.391221
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.862533 eV f = 0.0000 <S**2> = 1.0688
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.172919
|
|
1A -> 10A = -0.679995
|
|
1B -> 5B = -0.172919
|
|
1B -> 10B = 0.679995
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.990647 eV f = 0.0379 <S**2> = 0.9179
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.171387
|
|
1A -> 10A = 0.680905
|
|
1B -> 5B = -0.171387
|
|
1B -> 10B = 0.680905
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.175798 eV f = 0.0000 <S**2> = 1.0255
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.681914
|
|
1A -> 12A = 0.168411
|
|
1B -> 11B = 0.681914
|
|
1B -> 12B = -0.168411
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.219677 eV f = 0.0000 <S**2> = 0.9768
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.679551
|
|
1A -> 12A = -0.178084
|
|
1B -> 11B = 0.679551
|
|
1B -> 12B = -0.178084
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.110987
|
|
|
|
Total CPU time for CIS = 0.010 seconds
|
|
|
|
Total CPU time for QuAcK = 18.826 seconds
|
|
|