2588 lines
185 KiB
Plaintext
2588 lines
185 KiB
Plaintext
206 significant shell pairs computed in 0.000092 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.421270 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 7.3699318893
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------------------
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Nuclear repulsion energy = 0.1356864643
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 0.698 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 | -0.7761215183 | -0.3859313241 | 1.000000 |
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| 2 | -0.8705531063 | -0.4227534146 | 0.099385 |
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| 3 | -0.9747839663 | -0.5492678705 | 0.059663 |
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| 4 | -0.9971604075 | -0.5989975590 | 0.017047 |
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| 5 | -0.9995821529 | -0.6150721601 | 0.006424 |
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| 6 | -0.9998579496 | -0.6210814404 | 0.002582 |
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| 7 | -0.9998938713 | -0.6234320372 | 0.001030 |
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| 8 | -0.9998989877 | -0.6243592274 | 0.000409 |
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| 9 | -0.9998997503 | -0.6247251546 | 0.000162 |
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| 10 | -0.9998998664 | -0.6248694556 | 0.000064 |
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| 11 | -0.9998998842 | -0.6249263110 | 0.000025 |
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| 12 | -0.9998998869 | -0.6249486971 | 0.000010 |
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| 13 | -0.9998998873 | -0.6249575070 | 0.000004 |
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| 14 | -0.9998998874 | -0.6249609728 | 0.000002 |
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| 15 | -0.9998998874 | -0.6249623359 | 0.000001 |
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| 16 | -0.9998998874 | -0.6249628719 | 0.000000 |
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| 17 | -0.9998998874 | -0.6249630827 | 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: -1.2712934607 au
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One-electron a energy: -0.6356467304 au
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One-electron b energy: -0.6356467304 au
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Kinetic energy: 0.9997840851 au
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Kinetic a energy: 0.4998920425 au
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Kinetic b energy: 0.4998920425 au
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Potential energy: -2.2710775458 au
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Potential a energy: -1.1355387729 au
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Potential b energy: -1.1355387729 au
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-------------------------------------------------
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Two-electron energy: 0.1357071090 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1357071090 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7606701917 au
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Hartree aa energy: 0.3124815413 au
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Hartree ab energy: 0.1357071090 au
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Hartree bb energy: 0.3124815413 au
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Exchange energy: -0.6249630827 au
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Exchange a energy: -0.3124815413 au
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Exchange b energy: -0.3124815413 au
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-------------------------------------------------
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Electronic energy: -1.1355863517 au
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Nuclear repulsion: 0.1356864643 au
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UHF energy: -0.9998998874 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604050 eV
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UHF LUMO a energy: 1.238362 eV
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UHF HOMOa-LUMOa gap: 14.842412 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604050 eV
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UHF LUMO b energy: 1.238362 eV
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UHF HOMOb-LUMOb gap : 14.842412 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235755
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<S**2> (exact) : 0.000000
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<S**2> : 0.999650
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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 -0.00288226 -0.72353947 -0.11474913 -0.01940174 0.00000000
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2 0.00015907 -0.02137194 0.03237925 0.35175020 0.00000000
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3 0.00234502 0.78629161 -0.21164833 -2.92018424 0.00000000
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4 -0.00077243 -0.87364620 0.05107606 1.77285198 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.02303387
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00572861
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7 0.00017077 -0.00132163 0.07957203 -0.01509898 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08386732
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.02085811
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10 -0.00072073 0.00479721 -0.28950354 0.05500701 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.03983435
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12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990695
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13 0.00005993 -0.00217060 0.13543126 -0.03182346 0.00000000
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14 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005056
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17 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00001258
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19 -0.00006254 -0.00896249 0.00115167 0.02525369 0.00000000
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20 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00020403
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23 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005074
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25 -0.00021203 -0.07996194 0.02736294 0.31891107 0.00000000
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|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03387118
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27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376728
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|
28 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
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|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01514765
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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 0.01515790
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|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842389
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|
33 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
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|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376983
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35 0.00027657 -0.00194301 0.11690294 -0.02181054 0.00000000
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36 -1.01080397 0.03137270 0.06219563 -0.05630361 0.00000000
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|
37 0.00495844 -0.00874801 0.23137786 -0.05984215 0.00000000
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38 0.00755198 0.11646624 -2.51225801 0.59780658 0.00000000
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39 0.00271432 -0.08299229 1.94614502 -0.46852023 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.70926434
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41 0.00000000 0.00000000 0.00000000 0.00000000 -0.17639665
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42 -0.00001063 0.02231619 -0.00236858 -0.18714905 0.00000000
|
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.56028413
|
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.63675209
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|
45 0.00003893 -0.08021662 0.00857089 0.67592515 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.45280366
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36131762
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|
48 -0.00000440 0.04017515 -0.00388075 -0.35870010 0.00000000
|
|
49 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000094
|
|
52 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000023
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54 -0.00071914 -0.00098535 0.02322079 -0.00611251 0.00000000
|
|
55 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
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|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000320
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|
58 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000080
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60 -0.00093656 -0.01366664 0.26635680 -0.05936070 0.00000000
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|
61 0.00000000 0.00000000 0.00000000 0.00000000 1.03218269
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480315
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63 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.46160613
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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 0.46160641
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|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.25670764
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|
68 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480321
|
|
70 -0.00001651 0.03270747 -0.00349463 -0.27338020 0.00000000
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|
6 7 8 9 10
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1 0.00000000 -0.06946329 0.00000000 0.00000000 -0.05046280
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2 0.00000000 0.08766268 0.00000000 0.00000000 0.03407842
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3 0.00000000 -0.70876533 0.00000000 0.00000000 -0.25239261
|
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4 0.00000000 0.57092514 0.00000000 0.00000000 0.25374939
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|
5 -0.00572861 0.00000000 0.06373505 0.79280082 0.00000000
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6 -0.02303387 0.00000000 0.79280082 -0.06373505 0.00000000
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|
7 0.00000000 -0.29466585 0.00000000 0.00000000 0.72612317
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|
8 0.02085811 0.00000000 -0.23214176 -2.88761322 0.00000000
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|
9 0.08386732 0.00000000 -2.88761322 0.23214176 0.00000000
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|
10 0.00000000 1.07307392 0.00000000 0.00000000 -2.64475702
|
|
11 -0.00990695 0.00000000 0.12420903 1.54503712 0.00000000
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|
12 -0.03983435 0.00000000 1.54503712 -0.12420903 0.00000000
|
|
13 0.00000000 -0.51945537 0.00000000 0.00000000 1.44870236
|
|
14 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00001258 0.00000000 0.00000012 0.00000147 0.00000000
|
|
17 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
|
|
18 0.00005056 0.00000000 0.00000147 -0.00000012 0.00000000
|
|
19 0.00000000 0.00512049 0.00000000 0.00000000 0.00142241
|
|
20 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00005074 0.00000000 -0.00000055 -0.00000686 0.00000000
|
|
23 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
|
|
24 -0.00020403 0.00000000 -0.00000686 0.00000055 0.00000000
|
|
25 0.00000000 0.06507863 0.00000000 0.00000000 0.01828192
|
|
26 -0.00842389 0.00000000 0.09297226 1.15648269 0.00000000
|
|
27 -0.01514765 0.00000000 0.51719478 -0.04157846 0.00000000
|
|
28 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
|
|
29 -0.00376728 0.00000000 0.04157846 0.51719478 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.00376983 0.00000000 0.04157845 0.51719462 0.00000000
|
|
32 -0.03387118 0.00000000 1.15648269 -0.09297226 0.00000000
|
|
33 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
|
|
34 -0.01515790 0.00000000 0.51719462 -0.04157845 0.00000000
|
|
35 0.00000000 -0.43275927 0.00000000 0.00000000 1.05753095
|
|
36 0.00000000 -0.02271194 0.00000000 0.00000000 0.14047549
|
|
37 0.00000000 -0.00836434 0.00000000 0.00000000 -0.00653645
|
|
38 0.00000000 0.04833052 0.00000000 0.00000000 0.13233250
|
|
39 0.00000000 -0.01845137 0.00000000 0.00000000 -0.34582969
|
|
40 -0.17639665 0.00000000 -0.00117251 -0.01458484 0.00000000
|
|
41 -0.70926434 0.00000000 -0.01458484 0.00117251 0.00000000
|
|
42 0.00000000 0.67534549 0.00000000 0.00000000 0.17912582
|
|
43 0.63675209 0.00000000 0.00421854 0.05247446 0.00000000
|
|
44 2.56028413 0.00000000 0.05247446 -0.00421854 0.00000000
|
|
45 0.00000000 -2.43796205 0.00000000 0.00000000 -0.64417208
|
|
46 -0.36131762 0.00000000 -0.00290020 -0.03607559 0.00000000
|
|
47 -1.45280366 0.00000000 -0.03607559 0.00290020 0.00000000
|
|
48 0.00000000 1.37954998 0.00000000 0.00000000 0.44483456
|
|
49 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000023 0.00000000 0.00000456 0.00005674 0.00000000
|
|
52 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
|
|
53 -0.00000094 0.00000000 0.00005674 -0.00000456 0.00000000
|
|
54 0.00000000 -0.00060736 0.00000000 0.00000000 -0.00011043
|
|
55 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000080 0.00000000 -0.00001929 -0.00023990 0.00000000
|
|
58 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
|
|
59 0.00000320 0.00000000 -0.00023990 0.00001929 0.00000000
|
|
60 0.00000000 -0.00526630 0.00000000 0.00000000 0.00504006
|
|
61 -0.25670764 0.00000000 -0.00168108 -0.02091094 0.00000000
|
|
62 -0.46160613 0.00000000 -0.00935166 0.00075180 0.00000000
|
|
63 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
|
|
64 -0.11480315 0.00000000 -0.00075180 -0.00935166 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.11480321 0.00000000 -0.00075087 -0.00934002 0.00000000
|
|
67 -1.03218269 0.00000000 -0.02091094 0.00168108 0.00000000
|
|
68 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
|
|
69 -0.46160641 0.00000000 -0.00934002 0.00075087 0.00000000
|
|
70 0.00000000 0.98312658 0.00000000 0.00000000 0.25680944
|
|
11 12 13 14 15
|
|
1 0.02501431 2.99219228 -0.10331163 0.00000000 0.00000000
|
|
2 0.02626035 1.28697281 -0.12755689 0.00000000 0.00000000
|
|
3 -0.17222808 -6.69529261 0.44238813 0.00000000 0.00000000
|
|
4 0.14368549 0.59805069 -0.15995412 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.08832618 0.00015747
|
|
6 0.00000000 0.00000000 0.00000000 0.00015747 -0.08832618
|
|
7 -0.00323472 -0.01156605 0.89464292 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.33237917 -0.00059258
|
|
9 0.00000000 0.00000000 0.00000000 -0.00059258 0.33237917
|
|
10 0.01552845 0.04301718 -3.36629619 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.05839030 0.00010410
|
|
12 0.00000000 0.00000000 0.00000000 0.00010410 -0.05839030
|
|
13 0.10062172 0.00587405 0.58931088 0.00000000 0.00000000
|
|
14 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
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|
|
23 -0.00000001 -0.00000160 0.00000000 0.00000000 0.00339267
|
|
24 0.00000000 0.00000000 -0.00000455 0.00004941 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051496
|
|
26 0.00000000 0.00000000 0.00037540 0.00003454 0.00000000
|
|
27 0.00000000 0.00000000 0.00001545 -0.00016789 0.00000000
|
|
28 0.00000000 -0.00000001 0.00000000 0.00000000 0.00235066
|
|
29 0.00000000 0.00000000 0.00016789 0.00001545 0.00000000
|
|
30 0.00000001 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00016806 0.00001546 0.00000000
|
|
32 0.00000000 0.00000000 0.00003454 -0.00037540 0.00000000
|
|
33 0.00000000 0.00000001 0.00000000 0.00000000 0.00235066
|
|
34 0.00000000 0.00000000 0.00001546 -0.00016806 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00531110
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02214488
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01080376
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00334410
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01178373
|
|
40 0.00000000 0.00000000 0.00000382 0.00000035 0.00000000
|
|
41 0.00000000 0.00000000 0.00000035 -0.00000382 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00495562
|
|
43 0.00000000 0.00000000 -0.00001400 -0.00000129 0.00000000
|
|
44 0.00000000 0.00000000 -0.00000129 0.00001400 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01268151
|
|
46 0.00000000 0.00000000 0.00000049 0.00000005 0.00000000
|
|
47 0.00000000 0.00000000 0.00000005 -0.00000049 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00351803
|
|
49 -0.00598897 -1.05983106 0.00000000 0.00000001 -0.61161245
|
|
50 1.22378750 -0.00691547 -0.00000000 -0.00000001 0.00000000
|
|
51 -0.00000000 -0.00000000 -1.21865958 -0.11212696 0.00000000
|
|
52 0.00598897 1.05983106 -0.00000000 -0.00000001 -0.61161245
|
|
53 0.00000001 0.00000001 -0.11212696 1.21865958 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22414268
|
|
55 0.00291795 0.51637205 -0.00000000 -0.00000000 0.29777844
|
|
56 -0.59625509 0.00336936 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.59375669 0.05463063 0.00000000
|
|
58 -0.00291795 -0.51637205 0.00000000 0.00000000 0.29777844
|
|
59 -0.00000000 -0.00000000 0.05463063 -0.59375669 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59708759
|
|
61 0.00000000 0.00000000 0.00000689 0.00000063 0.00000000
|
|
62 0.00000000 0.00000000 0.00000028 -0.00000308 0.00000000
|
|
63 0.00000001 0.00000089 0.00000000 0.00000000 0.00196021
|
|
64 0.00000000 0.00000000 0.00000308 0.00000028 0.00000000
|
|
65 -0.00000103 0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000489 0.00000045 0.00000000
|
|
67 0.00000000 0.00000000 0.00000063 -0.00000689 0.00000000
|
|
68 -0.00000001 -0.00000089 0.00000000 0.00000000 0.00196021
|
|
69 0.00000000 0.00000000 0.00000045 -0.00000489 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00462426
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.02376791
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01157646
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00379224
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 0.01241727
|
|
5 0.00000000 0.00000000 0.00000308 0.00000351 0.00000000
|
|
6 0.00000000 0.00000000 0.00000351 -0.00000308 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00494474
|
|
8 0.00000000 0.00000000 -0.00001118 -0.00001275 0.00000000
|
|
9 0.00000000 0.00000000 -0.00001275 0.00001118 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265413
|
|
11 0.00000000 0.00000000 0.00000067 0.00000076 0.00000000
|
|
12 0.00000000 0.00000000 0.00000076 -0.00000067 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00348641
|
|
14 0.01240273 -1.05942772 0.00000000 0.00000000 0.61136644
|
|
15 -1.22332176 -0.01432144 -0.00000000 0.00000001 0.00000000
|
|
16 0.00000000 0.00000000 0.80628981 0.92011841 0.00000000
|
|
17 -0.01240273 1.05942772 -0.00000000 -0.00000000 0.61136644
|
|
18 -0.00000001 -0.00000000 0.92011841 -0.80628981 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22377625
|
|
20 -0.00601529 0.51381930 -0.00000000 -0.00000000 -0.29628720
|
|
21 0.59330742 0.00694586 0.00000000 -0.00000000 0.00000000
|
|
22 -0.00000000 -0.00000000 -0.39104811 -0.44625464 0.00000000
|
|
23 0.00601529 -0.51381930 0.00000000 0.00000000 -0.29628720
|
|
24 0.00000000 0.00000000 -0.44625464 0.39104811 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59418982
|
|
26 0.00000000 0.00000000 0.00000536 0.00000612 0.00000000
|
|
27 0.00000000 0.00000000 0.00000274 -0.00000240 0.00000000
|
|
28 0.00000001 -0.00000098 0.00000000 0.00000000 0.00196392
|
|
29 0.00000000 0.00000000 0.00000240 0.00000274 0.00000000
|
|
30 -0.00000113 -0.00000001 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000378 0.00000431 0.00000000
|
|
32 0.00000000 0.00000000 0.00000612 -0.00000536 0.00000000
|
|
33 -0.00000001 0.00000098 0.00000000 0.00000000 0.00196392
|
|
34 0.00000000 0.00000000 0.00000431 -0.00000378 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00462497
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.22584530
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10203512
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06772978
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09172433
|
|
40 0.00000000 0.00000000 0.00032333 0.00036898 0.00000000
|
|
41 0.00000000 0.00000000 0.00036898 -0.00032333 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00661876
|
|
43 0.00000000 0.00000000 -0.00066717 -0.00076135 0.00000000
|
|
44 0.00000000 0.00000000 -0.00076135 0.00066717 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01417029
|
|
46 0.00000000 0.00000000 0.00018194 0.00020763 0.00000000
|
|
47 0.00000000 0.00000000 0.00020763 -0.00018194 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00388387
|
|
49 -0.00000004 0.00000340 0.00000000 0.00000000 0.00059552
|
|
50 0.00000393 0.00000005 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00006948 0.00007929 0.00000000
|
|
52 0.00000004 -0.00000340 0.00000000 0.00000000 0.00059552
|
|
53 0.00000000 0.00000000 0.00007929 -0.00006948 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00892008
|
|
55 0.00000002 -0.00000171 0.00000000 0.00000000 0.00021171
|
|
56 -0.00000198 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00003478 -0.00003969 0.00000000
|
|
58 -0.00000002 0.00000171 0.00000000 0.00000000 0.00021171
|
|
59 0.00000000 0.00000000 -0.00003969 0.00003478 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00396236
|
|
61 0.00000000 0.00000000 0.00020397 0.00023277 0.00000000
|
|
62 0.00000000 0.00000000 0.00010410 -0.00009122 0.00000000
|
|
63 -0.00000000 0.00000002 0.00000000 0.00000000 0.00198155
|
|
64 0.00000000 0.00000000 0.00009122 0.00010410 0.00000000
|
|
65 0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00009143 0.00010434 0.00000000
|
|
67 0.00000000 0.00000000 0.00023277 -0.00020397 0.00000000
|
|
68 0.00000000 -0.00000002 0.00000000 0.00000000 0.00198155
|
|
69 0.00000000 0.00000000 0.00010434 -0.00009143 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00448675
|
|
61 62 63 64 65
|
|
1 -0.24043403 -10.02432265 0.00000000 0.00000000 -10.69619659
|
|
2 0.06518775 2.31101829 0.00000000 0.00000000 2.37469038
|
|
3 0.12531414 6.53599449 0.00000000 0.00000000 7.12516130
|
|
4 0.09788607 2.68914168 0.00000000 0.00000000 2.80222522
|
|
5 0.00000000 0.00000000 -0.03683496 -0.01202684 0.00000000
|
|
6 0.00000000 0.00000000 -0.01202684 0.03683496 0.00000000
|
|
7 -0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
|
|
8 0.00000000 0.00000000 0.25571146 0.08349136 0.00000000
|
|
9 0.00000000 0.00000000 0.08349136 -0.25571146 0.00000000
|
|
10 1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
|
|
11 0.00000000 0.00000000 -0.01784117 -0.00582525 0.00000000
|
|
12 0.00000000 0.00000000 -0.00582525 0.01784117 0.00000000
|
|
13 -0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
|
|
14 0.01390159 0.38784191 0.00000000 0.00000000 0.43379034
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00019124 -0.00006244 0.00000000
|
|
17 0.01390159 0.38784191 0.00000000 0.00000000 0.43379034
|
|
18 0.00000000 0.00000000 -0.00006244 0.00019124 0.00000000
|
|
19 -0.00319389 0.38685329 0.00000000 0.00000000 0.43606287
|
|
20 -0.01732455 -0.63684786 0.00000000 0.00000000 -0.70537278
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00015047 0.00004913 0.00000000
|
|
23 -0.01732455 -0.63684786 0.00000000 0.00000000 -0.70537278
|
|
24 0.00000000 0.00000000 0.00004913 -0.00015047 0.00000000
|
|
25 -0.00233633 -0.63617709 0.00000000 0.00000000 -0.70718079
|
|
26 0.00000000 0.00000000 -0.14474153 -0.04725900 0.00000000
|
|
27 0.00000000 0.00000000 -0.02113487 0.06473038 0.00000000
|
|
28 -0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
|
29 0.00000000 0.00000000 -0.06473038 -0.02113487 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -0.06471105 -0.02112856 0.00000000
|
|
32 0.00000000 0.00000000 -0.04725900 0.14474153 0.00000000
|
|
33 -0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
|
34 0.00000000 0.00000000 -0.02112856 0.06471105 0.00000000
|
|
35 -0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
|
|
36 -14.76539893 0.24414245 0.00000000 0.00000000 -0.41636110
|
|
37 3.34582499 -0.04780565 0.00000000 0.00000000 0.08925998
|
|
38 9.75498954 -0.18530227 0.00000000 0.00000000 0.27385002
|
|
39 3.90942863 -0.04172664 0.00000000 0.00000000 0.12539377
|
|
40 0.00000000 0.00000000 -1.30713386 -0.42678722 0.00000000
|
|
41 0.00000000 0.00000000 -0.42678722 1.30713386 0.00000000
|
|
42 -0.02600566 0.96173235 0.00000000 0.00000000 -0.83261010
|
|
43 0.00000000 0.00000000 8.63249421 2.81856227 0.00000000
|
|
44 0.00000000 -0.00000000 2.81856227 -8.63249421 0.00000000
|
|
45 0.18652080 -6.47340550 0.00000000 0.00000000 5.39344972
|
|
46 0.00000000 0.00000000 -0.63915638 -0.20868848 0.00000000
|
|
47 0.00000000 0.00000000 -0.20868848 0.63915638 0.00000000
|
|
48 -0.01163948 0.45981542 0.00000000 0.00000000 -0.41913320
|
|
49 0.58346653 -0.00700314 0.00000000 0.00000000 0.02218759
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00000487 0.00000159 0.00000000
|
|
52 0.58346653 -0.00700314 0.00000000 0.00000000 0.02218759
|
|
53 0.00000000 0.00000000 0.00000159 -0.00000487 0.00000000
|
|
54 0.58447561 -0.01715290 0.00000000 0.00000000 0.01037340
|
|
55 -0.96517106 0.01551076 0.00000000 0.00000000 -0.03253410
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00000389 -0.00000127 0.00000000
|
|
58 -0.96517106 0.01551076 0.00000000 0.00000000 -0.03253410
|
|
59 0.00000000 0.00000000 -0.00000127 0.00000389 0.00000000
|
|
60 -0.96606207 0.02457385 0.00000000 0.00000000 -0.02179771
|
|
61 0.00000000 0.00000000 -4.83970047 -1.58019187 0.00000000
|
|
62 0.00000000 0.00000000 -0.70668329 2.16437985 0.00000000
|
|
63 -0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
|
64 0.00000000 0.00000000 -2.16437985 -0.70668329 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -2.16437942 -0.70668315 0.00000000
|
|
67 0.00000000 0.00000000 -1.58019187 4.83970047 0.00000000
|
|
68 -0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
|
69 0.00000000 0.00000000 -0.70668315 2.16437942 0.00000000
|
|
70 -0.10651342 3.64564675 0.00000000 -0.00000000 -3.00894519
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -2.56274324 48.00531935 59.69980930
|
|
2 0.00000000 0.00000000 0.52865335 -23.28435467 -28.91981910
|
|
3 0.00000000 0.00000000 1.77324544 -28.24077450 -35.25191471
|
|
4 0.00000000 0.00000000 0.63736433 -13.55589786 -16.72557202
|
|
5 1.21275829 0.60918577 0.00000000 0.00000000 0.00000000
|
|
6 0.60918577 -1.21275829 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.26643132 -0.07815513 0.09305261
|
|
8 -8.06718205 -4.05226049 0.00000000 0.00000000 0.00000000
|
|
9 -4.05226049 8.06718205 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.29572485 0.29041218 -0.34678796
|
|
11 0.59656808 0.29966465 0.00000000 0.00000000 0.00000000
|
|
12 0.29966465 -0.59656808 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.62971260 -0.06754558 0.07563007
|
|
14 0.00000000 0.00000000 0.11171099 3.10909938 3.87010323
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00000636 -0.00000319 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.11171099 3.10909938 3.87010323
|
|
18 -0.00000319 0.00000636 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.11780862 3.11746383 3.86187271
|
|
20 0.00000000 0.00000000 -0.17844422 2.90050035 3.61050271
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000500 0.00000251 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.17844422 2.90050035 3.61050271
|
|
24 0.00000251 -0.00000500 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.18375784 2.88621270 3.62445320
|
|
26 4.52545051 2.27319827 0.00000000 0.00000000 0.00000000
|
|
27 1.01660517 -2.02384299 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.07354030 -0.05646526 0.06827918
|
|
29 2.02384299 1.01660517 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 2.02384370 1.01660553 0.00000000 0.00000000 0.00000000
|
|
32 2.27319827 -4.52545051 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.07354030 -0.05646526 0.06827918
|
|
34 1.01660553 -2.02384370 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.63747518 -0.12870634 0.15503905
|
|
36 0.00000000 0.00000000 1.92775905 59.61409736 -48.10773098
|
|
37 0.00000000 0.00000000 -0.35622397 -28.90792080 23.29866429
|
|
38 0.00000000 0.00000000 -1.40774323 -35.09883115 28.43009196
|
|
39 0.00000000 0.00000000 -0.44556039 -16.80561802 13.45509278
|
|
40 -0.04133503 -0.02076318 0.00000000 0.00000000 0.00000000
|
|
41 -0.02076318 0.04133503 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.56271439 0.05652456 0.10753750
|
|
43 0.26322671 0.13222252 0.00000000 0.00000000 0.00000000
|
|
44 0.13222252 -0.26322671 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 3.52535563 -0.20980003 -0.40055228
|
|
46 -0.02048427 -0.01028954 0.00000000 0.00000000 0.00000000
|
|
47 -0.01028954 0.02048427 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.28394313 0.04987662 0.08826495
|
|
49 0.00000000 0.00000000 -0.09256041 3.86194827 -3.11943522
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00017146 -0.00008613 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.09256041 3.86194827 -3.11943522
|
|
53 -0.00008613 0.00017146 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.09990126 3.86835962 -3.10962333
|
|
55 0.00000000 0.00000000 0.14692468 3.60301905 -2.91033624
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00013767 0.00006915 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.14692468 3.60301905 -2.91033624
|
|
59 0.00006915 -0.00013767 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.15327645 3.59203568 -2.92700357
|
|
61 -0.14637472 -0.07352611 0.00000000 0.00000000 0.00000000
|
|
62 -0.03288188 0.06546077 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.87268723 0.04060749 0.07870882
|
|
64 -0.06546077 -0.03288188 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.06547897 -0.03289102 0.00000000 0.00000000 0.00000000
|
|
67 -0.07352611 0.14637472 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.87268723 0.04060749 0.07870882
|
|
69 -0.03289102 0.06547897 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -1.95242158 0.09268685 0.17882615
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01080397 -0.03137270 0.06219563 -0.05630361 0.00000000
|
|
2 0.00495844 0.00874801 0.23137786 -0.05984215 0.00000000
|
|
3 0.00755198 -0.11646624 -2.51225801 0.59780658 0.00000000
|
|
4 0.00271432 0.08299229 1.94614502 -0.46852023 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.27534405
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.67702093
|
|
7 0.00001063 0.02231619 0.00236858 0.18714905 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.99392985
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.44389270
|
|
10 -0.00003893 -0.08021662 -0.00857089 -0.67592515 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.56399401
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 1.38675869
|
|
13 0.00000440 0.04017515 0.00388075 0.35870010 0.00000000
|
|
14 -0.00071930 0.00132229 0.02324842 -0.00482556 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000037
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6 7 8 9 10
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70 0.00000000 -0.43275927 0.00000000 0.00000000 1.05753095
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11 12 13 14 15
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1 2.89775291 0.01720425 0.02208796 0.00000000 0.00000000
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2 1.31376372 0.02142101 0.02166134 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 1.46562386 0.25897192
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29 0.00000000 0.00000000 0.00000000 0.25897192 -1.46562386
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31 0.00000000 0.00000000 0.00000000 0.25897207 -1.46562471
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32 0.00000000 0.00000000 0.00000000 3.27723457 0.57907882
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42 -0.00323472 -0.01156605 0.89464292 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.05783471 0.32730935
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44 0.00000000 0.00000000 0.00000000 -0.32730935 -0.05783471
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46 0.00000000 0.00000000 0.00000000 0.01016004 -0.05749967
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47 0.00000000 0.00000000 0.00000000 0.05749967 0.01016004
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48 0.10062172 0.00587405 0.58931088 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00004594 -0.00025998
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52 0.00058695 -0.06287410 -0.00056283 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.02277179 -0.12887449
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62 0.00000000 0.00000000 0.00000000 0.05763443 0.01018385
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63 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.01018385 -0.05763443
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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 0.01018700 -0.05765221
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67 0.00000000 0.00000000 0.00000000 0.12887449 0.02277179
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68 -0.00342034 -0.00797190 0.59282078 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.05765221 0.01018700
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70 -0.00836221 -0.01791568 1.32582305 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.06556996 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.13750425 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.40132685 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.18630855 0.00000000 0.00000000
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5 0.08544852 -0.00013524 0.00000000 0.00000000 0.00000000
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6 0.00013524 0.08544852 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.86669997 0.00000000 0.00000000
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11 0.06515146 -0.00010312 0.00000000 0.00000000 0.00000000
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12 0.00010312 0.06515146 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.67442423 0.00000000 0.00000000
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14 0.00000000 0.00000000 -0.00476085 -0.12726150 -0.00021378
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15 0.00000000 0.00000000 0.00000000 -0.00024685 0.14694893
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16 0.00041702 -0.00000066 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 -0.00476085 0.12726150 0.00021378
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19 0.00000000 0.00000000 0.00574896 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.05861886 0.93424954 0.00156941
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21 0.00000000 0.00000000 0.00000000 0.00181220 -1.07877845
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22 -0.00275840 0.00000437 0.00000000 -0.00000000 0.00000000
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23 0.00000000 0.00000000 0.05861886 -0.93424954 -0.00156941
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24 -0.00000437 -0.00275840 0.00000000 0.00000000 0.00000000
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26 0.12580578 -0.00019912 0.00000000 0.00000000 0.00000000
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27 0.00008905 0.05626205 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.57020274 -0.00000107 -0.00000000
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29 0.05626205 -0.00008905 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000123
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31 0.05624235 -0.00008902 0.00000000 0.00000000 0.00000000
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32 0.00019912 0.12580578 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 0.57020274 0.00000107 0.00000000
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34 0.00008902 0.05624235 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.27457653 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.04694709 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.08715379 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.26564381 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.11840866 0.00000000 0.00000000
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40 -2.28461542 0.00361595 0.00000000 0.00000000 0.00000000
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41 -0.00361595 -2.28461542 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 2.10273191 0.00000000 0.00000000
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43 8.63079962 -0.01366030 0.00000000 0.00000000 0.00000000
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44 0.01366030 8.63079962 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -7.95354150 0.00000000 0.00000000
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46 -1.59632024 0.00252656 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 1.50074050 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00276839 -0.00000218 -0.00000000
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50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000252
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51 0.00000986 -0.00000002 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00276839 0.00000218 0.00000000
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53 0.00000002 0.00000986 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.00401508 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.04114307 0.00001530 0.00000003
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56 0.00000000 0.00000000 0.00000000 0.00000003 -0.00001767
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58 0.00000000 0.00000000 -0.04114307 -0.00001530 -0.00000003
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62 -0.00238735 -1.50836379 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 1.38674063 -0.00000003 0.00000000
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64 -1.50836379 0.00238735 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000004
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66 -1.50836333 0.00238734 0.00000000 0.00000000 0.00000000
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67 -0.00533827 -3.37280397 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 1.38674063 0.00000003 0.00000000
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69 -0.00238734 -1.50836333 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 3.10050118 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 0.00235831 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.01487230 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.03617210 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.02311896 0.00000000 0.00000000
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5 0.00000169 -0.00003714 0.00000000 0.00297018 0.00066019
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6 0.00003714 0.00000169 0.00000000 -0.00066019 0.00297018
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7 0.00000000 0.00000000 0.04773228 0.00000000 0.00000000
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8 -0.00000648 0.00014242 0.00000000 -0.01157640 -0.00257312
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9 -0.00014242 -0.00000648 0.00000000 0.00257312 -0.01157640
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|
|
20 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00000372 -0.00000172 0.00000000
|
|
23 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
|
|
24 0.00000000 0.00000000 0.00000172 0.00000372 0.00000000
|
|
25 -0.96606207 -0.02457385 0.00000000 0.00000000 0.02179771
|
|
26 0.00000000 0.00000000 -4.62241097 2.13378159 0.00000000
|
|
27 0.00000000 0.00000000 -0.95425614 -2.06720503 0.00000000
|
|
28 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
|
29 0.00000000 0.00000000 -2.06720503 0.95425614 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 -2.06720461 0.95425595 0.00000000
|
|
32 0.00000000 0.00000000 -2.13378159 -4.62241097 0.00000000
|
|
33 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
|
34 0.00000000 0.00000000 -0.95425595 -2.06720461 0.00000000
|
|
35 0.10651342 3.64564675 0.00000000 0.00000000 -3.00894519
|
|
36 -0.24043403 10.02432265 0.00000000 0.00000000 10.69619659
|
|
37 0.06518775 -2.31101829 0.00000000 0.00000000 -2.37469038
|
|
38 0.12531414 -6.53599449 0.00000000 0.00000000 -7.12516130
|
|
39 0.09788607 -2.68914168 0.00000000 0.00000000 -2.80222522
|
|
40 0.00000000 0.00000000 -0.03518117 0.01624021 0.00000000
|
|
41 0.00000000 0.00000000 -0.01624021 -0.03518117 0.00000000
|
|
42 0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
|
|
43 0.00000000 0.00000000 0.24423071 -0.11274095 0.00000000
|
|
44 0.00000000 0.00000000 0.11274095 0.24423071 0.00000000
|
|
45 -1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
|
|
46 0.00000000 0.00000000 -0.01704015 0.00786602 0.00000000
|
|
47 0.00000000 0.00000000 -0.00786602 -0.01704015 0.00000000
|
|
48 0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
|
|
49 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00018266 -0.00008432 0.00000000
|
|
52 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
|
|
53 0.00000000 0.00000000 0.00008432 0.00018266 0.00000000
|
|
54 -0.00319389 -0.38685329 0.00000000 0.00000000 -0.43606287
|
|
55 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00014371 0.00006634 0.00000000
|
|
58 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
|
|
59 0.00000000 0.00000000 -0.00006634 -0.00014371 0.00000000
|
|
60 -0.00233633 0.63617709 0.00000000 0.00000000 0.70718079
|
|
61 0.00000000 0.00000000 -0.13824302 0.06381527 0.00000000
|
|
62 0.00000000 0.00000000 -0.02853906 -0.06182416 0.00000000
|
|
63 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
|
64 0.00000000 0.00000000 -0.06182416 0.02853906 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.06180570 0.02853054 0.00000000
|
|
67 0.00000000 0.00000000 -0.06381527 -0.13824302 0.00000000
|
|
68 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
|
69 0.00000000 0.00000000 -0.02853054 -0.06180570 0.00000000
|
|
70 0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -1.92775905 59.61409742 48.10773091
|
|
2 0.00000000 0.00000000 0.35622397 -28.90792083 -23.29866425
|
|
3 0.00000000 0.00000000 1.40774323 -35.09883118 -28.43009192
|
|
4 0.00000000 0.00000000 0.44556039 -16.80561803 -13.45509276
|
|
5 -0.04375512 0.01500611 0.00000000 0.00000000 0.00000000
|
|
6 -0.01500611 -0.04375512 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.56271439 -0.05652456 0.10753750
|
|
8 0.27863816 -0.09556083 0.00000000 0.00000000 0.00000000
|
|
9 0.09556083 0.27863816 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 3.52535563 0.20980003 -0.40055228
|
|
11 -0.02168359 0.00743653 0.00000000 0.00000000 0.00000000
|
|
12 -0.00743653 -0.02168359 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.28394313 -0.04987662 0.08826495
|
|
14 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00018150 -0.00006225 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
|
|
18 0.00006225 0.00018150 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.09990126 3.86835963 3.10962333
|
|
20 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00014573 0.00004998 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
|
|
24 -0.00004998 -0.00014573 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.15327645 3.59203568 2.92700357
|
|
26 -0.15494470 0.05313932 0.00000000 0.00000000 0.00000000
|
|
27 -0.02376463 -0.06929338 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
|
|
29 -0.06929338 0.02376463 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.06931265 0.02377124 0.00000000 0.00000000 0.00000000
|
|
32 -0.05313932 -0.15494470 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
|
|
34 -0.02377124 -0.06931265 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -1.95242158 -0.09268685 0.17882615
|
|
36 0.00000000 0.00000000 2.56274324 48.00531928 -59.69980936
|
|
37 0.00000000 0.00000000 -0.52865335 -23.28435463 28.91981913
|
|
38 0.00000000 0.00000000 -1.77324544 -28.24077446 35.25191474
|
|
39 0.00000000 0.00000000 -0.63736433 -13.55589784 16.72557203
|
|
40 1.28376312 -0.44027517 0.00000000 0.00000000 0.00000000
|
|
41 0.44027517 1.28376312 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.26643132 0.07815513 0.09305261
|
|
43 -8.53950113 2.92867919 0.00000000 0.00000000 0.00000000
|
|
44 -2.92867919 -8.53950113 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.29572485 -0.29041218 -0.34678796
|
|
46 0.63149608 -0.21657582 0.00000000 0.00000000 0.00000000
|
|
47 0.21657582 0.63149608 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.62971260 0.06754559 0.07563007
|
|
49 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000673 -0.00000231 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
|
|
53 0.00000231 0.00000673 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11780862 3.11746383 -3.86187271
|
|
55 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000530 0.00000182 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
|
|
59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320
|
|
61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000
|
|
62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
|
|
64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000
|
|
67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
|
|
69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993962
|
|
2 0.04550898
|
|
3 0.24179406
|
|
4 0.35158641
|
|
5 0.47831575
|
|
6 0.47831575
|
|
7 0.48533368
|
|
8 0.54472048
|
|
9 0.54472048
|
|
10 0.56059973
|
|
11 1.12654003
|
|
12 1.22051887
|
|
13 1.82111748
|
|
14 1.82544869
|
|
15 1.82544869
|
|
16 1.89452957
|
|
17 1.89452957
|
|
18 1.91850486
|
|
19 2.06814818
|
|
20 2.06814818
|
|
21 2.06815003
|
|
22 2.06815003
|
|
23 2.06988296
|
|
24 2.11293536
|
|
25 2.11293536
|
|
26 2.11293544
|
|
27 2.11293544
|
|
28 2.11443071
|
|
29 3.05764616
|
|
30 3.13316242
|
|
31 4.42094673
|
|
32 4.43064393
|
|
33 4.43064393
|
|
34 4.47914545
|
|
35 4.47914545
|
|
36 4.50775859
|
|
37 6.05501883
|
|
38 6.05501883
|
|
39 6.05501974
|
|
40 6.05501974
|
|
41 6.05502017
|
|
42 6.05502017
|
|
43 6.05507082
|
|
44 6.08672448
|
|
45 6.08672448
|
|
46 6.08672537
|
|
47 6.08672537
|
|
48 6.08672565
|
|
49 6.08672565
|
|
50 6.08677520
|
|
51 8.12086152
|
|
52 8.12086152
|
|
53 8.12086237
|
|
54 8.12086237
|
|
55 8.12158858
|
|
56 8.16500771
|
|
57 8.16500771
|
|
58 8.16500829
|
|
59 8.16500829
|
|
60 8.16571826
|
|
61 9.63786313
|
|
62 9.68569498
|
|
63 9.70014296
|
|
64 9.70014296
|
|
65 9.71282401
|
|
66 9.74327306
|
|
67 9.74327306
|
|
68 9.75792382
|
|
69 22.39908073
|
|
70 22.45543607
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993962
|
|
2 0.04550898
|
|
3 0.24179406
|
|
4 0.35158641
|
|
5 0.47831575
|
|
6 0.47831575
|
|
7 0.48533368
|
|
8 0.54472048
|
|
9 0.54472048
|
|
10 0.56059973
|
|
11 1.12654003
|
|
12 1.22051887
|
|
13 1.82111748
|
|
14 1.82544869
|
|
15 1.82544869
|
|
16 1.89452957
|
|
17 1.89452957
|
|
18 1.91850486
|
|
19 2.06814818
|
|
20 2.06814818
|
|
21 2.06815003
|
|
22 2.06815003
|
|
23 2.06988296
|
|
24 2.11293536
|
|
25 2.11293536
|
|
26 2.11293544
|
|
27 2.11293544
|
|
28 2.11443071
|
|
29 3.05764616
|
|
30 3.13316242
|
|
31 4.42094673
|
|
32 4.43064393
|
|
33 4.43064393
|
|
34 4.47914545
|
|
35 4.47914545
|
|
36 4.50775859
|
|
37 6.05501883
|
|
38 6.05501883
|
|
39 6.05501974
|
|
40 6.05501974
|
|
41 6.05502017
|
|
42 6.05502017
|
|
43 6.05507082
|
|
44 6.08672448
|
|
45 6.08672448
|
|
46 6.08672537
|
|
47 6.08672537
|
|
48 6.08672565
|
|
49 6.08672565
|
|
50 6.08677520
|
|
51 8.12086152
|
|
52 8.12086152
|
|
53 8.12086237
|
|
54 8.12086237
|
|
55 8.12158858
|
|
56 8.16500771
|
|
57 8.16500771
|
|
58 8.16500829
|
|
59 8.16500829
|
|
60 8.16571826
|
|
61 9.63786313
|
|
62 9.68569498
|
|
63 9.70014296
|
|
64 9.70014296
|
|
65 9.71282401
|
|
66 9.74327306
|
|
67 9.74327306
|
|
68 9.75792382
|
|
69 22.39908073
|
|
70 22.45543608
|
|
|
|
Total CPU time for UHF = 1.347 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.573 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.402121 | 10.942261 |
|
|
| 2 | 0.402284 | 10.946708 |
|
|
| 3 | 0.472835 | 12.866490 |
|
|
| 4 | 0.473481 | 12.884069 |
|
|
| 5 | 0.588937 | 16.025788 |
|
|
| 6 | 0.597096 | 16.247822 |
|
|
| 7 | 0.597096 | 16.247822 |
|
|
| 8 | 0.597270 | 16.252558 |
|
|
| 9 | 0.601566 | 16.369454 |
|
|
| 10 | 0.601566 | 16.369454 |
|
|
| 11 | 0.738434 | 20.093808 |
|
|
| 12 | 0.738601 | 20.098364 |
|
|
| 13 | 0.907826 | 24.703207 |
|
|
| 14 | 0.908026 | 24.708646 |
|
|
| 15 | 0.911761 | 24.810280 |
|
|
| 16 | 0.911761 | 24.810280 |
|
|
| 17 | 0.911768 | 24.810482 |
|
|
| 18 | 0.911768 | 24.810482 |
|
|
| 19 | 1.227710 | 33.407682 |
|
|
| 20 | 1.227710 | 33.407702 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.304666 0.092821 0.024894
|
|
3 0.000000 0.000000 -0.146339 0.021415 0.006751
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 0.000000 -0.000000 -1.282835 1.645665 0.646129
|
|
6 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
7 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
8 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|
9 -0.945092 0.944531 -0.000000 1.785338 0.716000
|
|
10 0.944531 0.945092 -0.000000 1.785338 0.716000
|
|
11 -0.000000 -0.000000 -0.240195 0.057694 0.028402
|
|
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
14 0.000000 -0.000000 0.003199 0.000010 0.000006
|
|
15 -0.009988 0.008310 0.000000 0.000169 0.000103
|
|
16 -0.008310 -0.009988 0.000000 0.000169 0.000103
|
|
17 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
18 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
20 -0.000000 0.000000 0.010701 0.000115 0.000094
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.942261 eV f = 0.0000 <S**2> = 0.3174
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.682295
|
|
1A -> 3A = -0.178991
|
|
1B -> 2B = -0.682295
|
|
1B -> 3B = -0.178991
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.946708 eV f = 0.0249 <S**2> = 0.3259
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.683840
|
|
1A -> 3A = 0.170729
|
|
1B -> 2B = -0.683840
|
|
1B -> 3B = -0.170729
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.866490 eV f = 0.0068 <S**2> = 0.9026
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.167580
|
|
1A -> 3A = 0.679390
|
|
1B -> 2B = 0.167580
|
|
1B -> 3B = -0.679390
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.884069 eV f = 0.0000 <S**2> = 0.9015
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.176947
|
|
1A -> 3A = -0.677391
|
|
1B -> 2B = 0.176947
|
|
1B -> 3B = -0.677391
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.025788 eV f = 0.6461 <S**2> = 0.9492
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.366520
|
|
1A -> 7A = 0.577578
|
|
1A -> 10A = 0.159808
|
|
1B -> 4B = 0.366520
|
|
1B -> 7B = 0.577578
|
|
1B -> 10B = 0.159808
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.247822 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.571912
|
|
1A -> 6A = -0.414022
|
|
1B -> 5B = -0.328597
|
|
1B -> 6B = 0.624917
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.247822 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.414022
|
|
1A -> 6A = 0.571912
|
|
1B -> 5B = 0.624917
|
|
1B -> 6B = 0.328597
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.252558 eV f = 0.0000 <S**2> = 0.9505
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.372724
|
|
1A -> 7A = 0.574210
|
|
1A -> 10A = 0.161813
|
|
1B -> 4B = -0.372724
|
|
1B -> 7B = -0.574210
|
|
1B -> 10B = -0.161813
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 9: 16.369454 eV f = 0.7160 <S**2> = 0.9999
|
|
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|
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1A -> 5A = 0.605053
|
|
1A -> 6A = 0.363792
|
|
1B -> 5B = -0.274170
|
|
1B -> 6B = 0.650588
|
|
|
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-------------------------------------------------------------
|
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Excitation n. 10: 16.369454 eV f = 0.7160 <S**2> = 0.9999
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.363792
|
|
1A -> 6A = 0.605053
|
|
1B -> 5B = -0.650588
|
|
1B -> 6B = -0.274170
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 11: 20.093808 eV f = 0.0284 <S**2> = 0.8407
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.601079
|
|
1A -> 7A = 0.357530
|
|
1B -> 4B = -0.601079
|
|
1B -> 7B = 0.357530
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 20.098364 eV f = 0.0000 <S**2> = 0.8447
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.597330
|
|
1A -> 7A = -0.362710
|
|
1B -> 4B = -0.597330
|
|
1B -> 7B = 0.362710
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 24.703207 eV f = 0.0000 <S**2> = 0.9996
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.184363
|
|
1A -> 10A = 0.679123
|
|
1B -> 7B = 0.184363
|
|
1B -> 10B = -0.679123
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.708646 eV f = 0.0000 <S**2> = 0.9949
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.180560
|
|
1A -> 10A = 0.680099
|
|
1B -> 7B = -0.180560
|
|
1B -> 10B = 0.680099
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.810280 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.407129
|
|
1A -> 9A = 0.577899
|
|
1B -> 8B = 0.701254
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.810280 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.577899
|
|
1A -> 9A = 0.407129
|
|
1B -> 9B = -0.701254
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.810482 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.580147
|
|
1A -> 9A = -0.404006
|
|
1B -> 8B = 0.628583
|
|
1B -> 9B = 0.323534
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.810482 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.404006
|
|
1A -> 9A = 0.580147
|
|
1B -> 8B = -0.323534
|
|
1B -> 9B = 0.628583
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.407682 eV f = 0.0000 <S**2> = 0.9999
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702124
|
|
1B -> 11B = 0.702124
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.407702 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702132
|
|
1B -> 11B = 0.702132
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.138479
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.625 seconds
|
|
|