2588 lines
185 KiB
Plaintext
2588 lines
185 KiB
Plaintext
204 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.363338 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 7.4644181956
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------------------
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Nuclear repulsion energy = 0.1339689141
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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 = 0.713 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 | -0.7745732793 | -0.3852943764 | 1.000000 |
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| 2 | -0.8711397231 | -0.4240378349 | 0.100369 |
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| 3 | -0.9758239248 | -0.5511312130 | 0.058538 |
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| 4 | -0.9973251167 | -0.5996726629 | 0.016377 |
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| 5 | -0.9996015237 | -0.6153277202 | 0.006289 |
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| 6 | -0.9998594667 | -0.6211866466 | 0.002523 |
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| 7 | -0.9998931233 | -0.6234780269 | 0.001005 |
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| 8 | -0.9998979305 | -0.6243813180 | 0.000399 |
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| 9 | -0.9998986483 | -0.6247375928 | 0.000158 |
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| 10 | -0.9998987577 | -0.6248780108 | 0.000062 |
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| 11 | -0.9998987744 | -0.6249333102 | 0.000025 |
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| 12 | -0.9998987770 | -0.6249550747 | 0.000010 |
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| 13 | -0.9998987774 | -0.6249636368 | 0.000004 |
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| 14 | -0.9998987775 | -0.6249670041 | 0.000001 |
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| 15 | -0.9998987775 | -0.6249683281 | 0.000001 |
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| 16 | -0.9998987775 | -0.6249688485 | 0.000000 |
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| 17 | -0.9998987775 | -0.6249690531 | 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: -1.2678556054 au
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One-electron a energy: -0.6339278027 au
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One-electron b energy: -0.6339278027 au
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Kinetic energy: 0.9997966121 au
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Kinetic a energy: 0.4998983060 au
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Kinetic b energy: 0.4998983060 au
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Potential energy: -2.2676522175 au
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Potential a energy: -1.1338261087 au
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Potential b energy: -1.1338261087 au
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-------------------------------------------------
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Two-electron energy: 0.1339879138 au
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Two-electron aa energy: -0.0000000000 au
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Two-electron ab energy: 0.1339879138 au
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Two-electron bb energy: -0.0000000000 au
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Hartree energy: 0.7589569669 au
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Hartree aa energy: 0.3124845266 au
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Hartree ab energy: 0.1339879138 au
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Hartree bb energy: 0.3124845266 au
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Exchange energy: -0.6249690531 au
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Exchange a energy: -0.3124845266 au
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Exchange b energy: -0.3124845266 au
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-------------------------------------------------
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Electronic energy: -1.1338676916 au
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Nuclear repulsion: 0.1339689141 au
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UHF energy: -0.9998987775 au
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-------------------------------------------------
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UHF HOMO a energy: -13.604057 eV
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UHF LUMO a energy: 1.237147 eV
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UHF HOMOa-LUMOa gap: 14.841204 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.604057 eV
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UHF LUMO b energy: 1.237147 eV
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UHF HOMOb-LUMOb gap : 14.841204 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.235799
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<S**2> (exact) : 0.000000
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<S**2> : 0.999700
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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 0.00268094 0.72395602 0.11151350 0.01750409 0.00000000
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2 -0.00016341 0.02150207 -0.03548922 -0.35173122 0.00000000
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3 -0.00220705 -0.78801629 0.23557226 2.92546407 0.00000000
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4 0.00077679 0.87440473 -0.06768578 -1.77434373 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.01931962
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00552878
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7 -0.00015803 0.00138546 -0.07981945 0.01802812 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 -0.07034217
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9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02013014
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10 0.00066219 -0.00503064 0.29044553 -0.06568238 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.03337566
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00955126
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13 -0.00002207 0.00223549 -0.13411936 0.03584555 0.00000000
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14 0.00002964 0.00900967 -0.00233912 -0.02515171 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 -0.00003976
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17 0.00002964 0.00900967 -0.00233912 -0.02515171 0.00000000
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18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001138
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19 0.00005923 0.00898547 -0.00133001 -0.02537883 0.00000000
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20 0.00027930 0.08006598 -0.02520224 -0.32072043 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 0.00016023
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23 0.00027930 0.08006598 -0.02520224 -0.32072043 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00004585
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25 0.00020730 0.08018259 -0.03002611 -0.31955357 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.02841292
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00363632
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28 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.01270664
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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 0.01271440
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00813105
|
|
33 -0.00011094 0.00091017 -0.05240231 0.01168548 0.00000000
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00363854
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35 -0.00025756 0.00204010 -0.11738070 0.02617626 0.00000000
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36 1.01080567 -0.02886790 -0.06310860 0.05315846 0.00000000
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37 -0.00495723 0.00919189 -0.23109378 0.05943414 0.00000000
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38 -0.00754881 -0.11905055 2.51131803 -0.60232446 0.00000000
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39 -0.00271245 0.08524355 -1.94355418 0.47318850 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.70270370
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.20109591
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42 0.00000825 -0.02246591 0.00310334 0.18587028 0.00000000
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|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.53660066
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44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72591053
|
|
45 -0.00003024 0.08083525 -0.01122268 -0.67145299 0.00000000
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.43940619
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|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.41192141
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48 0.00000227 -0.03971459 0.00522372 0.35361588 0.00000000
|
|
49 0.00071915 0.00134155 -0.02327205 0.00489825 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 0.00000000 0.00000050
|
|
52 0.00071915 0.00134155 -0.02327205 0.00489825 0.00000000
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|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000014
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54 0.00071896 0.00099407 -0.02323815 0.00619255 0.00000000
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|
55 0.00093462 0.01212185 -0.26624872 0.06621234 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 -0.00000142
|
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58 0.00093462 0.01212185 -0.26624872 0.06621234 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000041
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60 0.00093594 0.01396888 -0.26640357 0.05975037 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 1.02263300
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.13087774
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63 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.45733538
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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 0.45733555
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.29265153
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68 0.00000583 -0.01470996 0.00204134 0.12136414 0.00000000
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|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.13087779
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|
70 0.00001291 -0.03297275 0.00457187 0.27166171 0.00000000
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6 7 8 9 10
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1 0.00000000 -0.07868968 0.00000000 0.00000000 0.04836412
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2 0.00000000 0.08613252 0.00000000 0.00000000 -0.03093609
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3 0.00000000 -0.67955305 0.00000000 0.00000000 0.22450467
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4 0.00000000 0.55930320 0.00000000 0.00000000 -0.22859582
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5 -0.00552878 0.00000000 -0.10740170 -0.78817355 0.00000000
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|
6 0.01931962 0.00000000 -0.78817355 0.10740170 0.00000000
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|
7 0.00000000 -0.26713016 0.00000000 0.00000000 -0.73722416
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8 0.02013014 0.00000000 0.39118852 2.87075944 0.00000000
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|
9 -0.07034217 0.00000000 2.87075944 -0.39118852 0.00000000
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|
10 0.00000000 0.97277464 0.00000000 0.00000000 2.68519334
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|
11 -0.00955126 0.00000000 -0.20930308 -1.53598265 0.00000000
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|
12 0.03337566 0.00000000 -1.53598265 0.20930308 0.00000000
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|
13 0.00000000 -0.47082515 0.00000000 0.00000000 -1.46533006
|
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14 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00001138 0.00000000 -0.00000015 -0.00000108 0.00000000
|
|
17 0.00000000 0.00397489 0.00000000 0.00000000 -0.00062178
|
|
18 -0.00003976 0.00000000 -0.00000108 0.00000015 0.00000000
|
|
19 0.00000000 0.00459326 0.00000000 0.00000000 -0.00117049
|
|
20 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00004585 0.00000000 0.00000071 0.00000522 0.00000000
|
|
23 0.00000000 0.06408567 0.00000000 0.00000000 -0.01854403
|
|
24 0.00016023 0.00000000 0.00000522 -0.00000071 0.00000000
|
|
25 0.00000000 0.06155431 0.00000000 0.00000000 -0.01607421
|
|
26 -0.00813105 0.00000000 -0.15667039 -1.14973464 0.00000000
|
|
27 0.01270664 0.00000000 -0.51417696 0.07006513 0.00000000
|
|
28 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
|
|
29 -0.00363632 0.00000000 -0.07006513 -0.51417696 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.00363854 0.00000000 -0.07006511 -0.51417686 0.00000000
|
|
32 0.02841292 0.00000000 -1.14973464 0.15667039 0.00000000
|
|
33 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
|
|
34 0.01271440 0.00000000 -0.51417686 0.07006511 0.00000000
|
|
35 0.00000000 -0.39233884 0.00000000 0.00000000 -1.07397093
|
|
36 0.00000000 -0.02174739 0.00000000 0.00000000 -0.14701373
|
|
37 0.00000000 -0.00835402 0.00000000 0.00000000 0.00552869
|
|
38 0.00000000 0.05848662 0.00000000 0.00000000 -0.10711031
|
|
39 0.00000000 -0.02818734 0.00000000 0.00000000 0.33039970
|
|
40 -0.20109591 0.00000000 0.00166426 0.01221324 0.00000000
|
|
41 0.70270370 0.00000000 0.01221324 -0.00166426 0.00000000
|
|
42 0.00000000 0.68046888 0.00000000 0.00000000 -0.16212481
|
|
43 0.72591053 0.00000000 -0.00598782 -0.04394194 0.00000000
|
|
44 -2.53660066 0.00000000 -0.04394194 0.00598782 0.00000000
|
|
45 0.00000000 -2.45631306 0.00000000 0.00000000 0.58309495
|
|
46 -0.41192141 0.00000000 0.00412456 0.03026830 0.00000000
|
|
47 1.43940619 0.00000000 0.03026830 -0.00412456 0.00000000
|
|
48 0.00000000 1.39399958 0.00000000 0.00000000 -0.40178726
|
|
49 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 -0.00000014 0.00000000 -0.00000609 -0.00004471 0.00000000
|
|
52 0.00000000 -0.00038768 0.00000000 0.00000000 -0.00130948
|
|
53 0.00000050 0.00000000 -0.00004471 0.00000609 0.00000000
|
|
54 0.00000000 -0.00077197 0.00000000 0.00000000 -0.00037849
|
|
55 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000041 0.00000000 0.00002576 0.00018902 0.00000000
|
|
58 0.00000000 -0.00817500 0.00000000 0.00000000 -0.00340802
|
|
59 -0.00000142 0.00000000 0.00018902 -0.00002576 0.00000000
|
|
60 0.00000000 -0.00614584 0.00000000 0.00000000 -0.00753605
|
|
61 -0.29265153 0.00000000 0.00238546 0.01750584 0.00000000
|
|
62 0.45733538 0.00000000 0.00782885 -0.00106681 0.00000000
|
|
63 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
|
|
64 -0.13087774 0.00000000 0.00106681 0.00782885 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 -0.13087779 0.00000000 0.00106561 0.00782001 0.00000000
|
|
67 1.02263300 0.00000000 0.01750584 -0.00238546 0.00000000
|
|
68 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
|
|
69 0.45733555 0.00000000 0.00782001 -0.00106561 0.00000000
|
|
70 0.00000000 0.99037648 0.00000000 0.00000000 -0.23245171
|
|
11 12 13 14 15
|
|
1 0.00567126 -2.99241161 0.09801723 0.00000000 0.00000000
|
|
2 -0.01283750 -1.28589774 0.13379400 0.00000000 0.00000000
|
|
3 0.10694391 6.69258680 -0.44016226 0.00000000 0.00000000
|
|
4 -0.13741812 -0.59629545 0.16054541 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.07450615 0.00320813
|
|
6 0.00000000 0.00000000 0.00000000 0.00320813 -0.07450615
|
|
7 0.00892951 0.01103111 -0.82490592 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.28036647 -0.01207217
|
|
9 0.00000000 0.00000000 0.00000000 -0.01207217 0.28036647
|
|
10 -0.03631348 -0.04106261 3.10411293 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.04926192 0.00212115
|
|
12 0.00000000 0.00000000 0.00000000 0.00212115 -0.04926192
|
|
13 -0.09410131 -0.00623108 -0.54439022 0.00000000 0.00000000
|
|
14 0.00110516 -0.06289317 -0.00082307 0.00000000 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 -0.00020613 -0.00000888
|
|
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23 0.00000001 -0.00000113 0.00000000 0.00000000 0.00280923
|
|
24 0.00000000 0.00000000 -0.00001169 0.00003186 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.00030187
|
|
26 0.00000000 0.00000000 0.00027368 0.00010044 0.00000000
|
|
27 0.00000000 0.00000000 0.00004492 -0.00012239 0.00000000
|
|
28 0.00000000 -0.00000001 0.00000000 0.00000000 0.00188775
|
|
29 0.00000000 0.00000000 0.00012239 0.00004492 0.00000000
|
|
30 -0.00000001 -0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00012252 0.00004497 0.00000000
|
|
32 0.00000000 0.00000000 0.00010044 -0.00027368 0.00000000
|
|
33 0.00000000 0.00000001 0.00000000 0.00000000 0.00188775
|
|
34 0.00000000 0.00000000 0.00004497 -0.00012252 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00426635
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02047941
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.00996123
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00322902
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01074681
|
|
40 0.00000000 0.00000000 0.00000361 0.00000132 0.00000000
|
|
41 0.00000000 0.00000000 0.00000132 -0.00000361 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00434492
|
|
43 0.00000000 0.00000000 -0.00001269 -0.00000466 0.00000000
|
|
44 0.00000000 0.00000000 -0.00000466 0.00001269 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01108323
|
|
46 0.00000000 0.00000000 0.00000060 0.00000022 0.00000000
|
|
47 0.00000000 0.00000000 0.00000022 -0.00000060 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00306514
|
|
49 0.00884176 -1.05981109 0.00000000 0.00000000 -0.61163283
|
|
50 -1.22376444 -0.01020959 0.00000001 -0.00000001 0.00000000
|
|
51 -0.00000000 -0.00000000 -1.14887541 -0.42165024 0.00000000
|
|
52 -0.00884176 1.05981109 -0.00000000 -0.00000000 -0.61163283
|
|
53 -0.00000002 0.00000000 -0.42165024 1.14887541 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.22411715
|
|
55 -0.00430789 0.51636228 -0.00000000 -0.00000000 0.29780792
|
|
56 0.59624380 0.00497432 -0.00000000 0.00000001 0.00000000
|
|
57 0.00000000 0.00000000 0.55975631 0.20543688 0.00000000
|
|
58 0.00430789 -0.51636228 0.00000000 0.00000000 0.29780792
|
|
59 0.00000001 -0.00000000 0.20543688 -0.55975631 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59699261
|
|
61 0.00000000 0.00000000 0.00000612 0.00000225 0.00000000
|
|
62 0.00000000 0.00000000 0.00000100 -0.00000274 0.00000000
|
|
63 -0.00000001 0.00000081 0.00000000 0.00000000 0.00171110
|
|
64 0.00000000 0.00000000 0.00000274 0.00000100 0.00000000
|
|
65 0.00000093 0.00000001 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00000428 0.00000157 0.00000000
|
|
67 0.00000000 0.00000000 0.00000225 -0.00000612 0.00000000
|
|
68 0.00000001 -0.00000081 0.00000000 0.00000000 0.00171110
|
|
69 0.00000000 0.00000000 0.00000157 -0.00000428 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00403455
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02166506
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01052929
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.00356354
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01119838
|
|
5 0.00000000 0.00000000 0.00000458 0.00000023 0.00000000
|
|
6 0.00000000 0.00000000 0.00000023 -0.00000458 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00431823
|
|
8 0.00000000 0.00000000 -0.00001606 -0.00000080 0.00000000
|
|
9 0.00000000 0.00000000 -0.00000080 0.00001606 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 0.01102146
|
|
11 0.00000000 0.00000000 0.00000108 0.00000005 0.00000000
|
|
12 0.00000000 0.00000000 0.00000005 -0.00000108 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00302759
|
|
14 0.01803461 1.05934680 0.00000000 0.00000000 -0.61139496
|
|
15 1.22322832 -0.02082457 0.00000000 -0.00000000 0.00000000
|
|
16 -0.00000000 -0.00000001 1.22188705 0.06093588 0.00000000
|
|
17 -0.01803461 -1.05934680 -0.00000000 -0.00000000 -0.61139496
|
|
18 -0.00000000 0.00000000 0.06093588 -1.22188705 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 1.22374356
|
|
20 -0.00874673 -0.51377999 -0.00000000 -0.00000000 0.29632361
|
|
21 -0.59326203 0.01009985 -0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.59261145 -0.02955371 0.00000000
|
|
23 0.00874673 0.51377999 0.00000000 0.00000000 0.29632361
|
|
24 0.00000000 -0.00000000 -0.02955371 0.59261145 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59408917
|
|
26 0.00000000 0.00000000 0.00000759 0.00000038 0.00000000
|
|
27 0.00000000 0.00000000 0.00000017 -0.00000340 0.00000000
|
|
28 0.00000002 0.00000088 0.00000000 0.00000000 -0.00170889
|
|
29 0.00000000 0.00000000 0.00000340 0.00000017 0.00000000
|
|
30 0.00000102 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000528 0.00000026 0.00000000
|
|
32 0.00000000 0.00000000 0.00000038 -0.00000759 0.00000000
|
|
33 -0.00000002 -0.00000088 0.00000000 0.00000000 -0.00170889
|
|
34 0.00000000 0.00000000 0.00000026 -0.00000528 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00402279
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21718145
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.09783732
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06658571
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.08737101
|
|
40 0.00000000 0.00000000 0.00037889 0.00001890 0.00000000
|
|
41 0.00000000 0.00000000 0.00001890 -0.00037889 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00530823
|
|
43 0.00000000 0.00000000 -0.00078158 -0.00003898 0.00000000
|
|
44 0.00000000 0.00000000 -0.00003898 0.00078158 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 0.01136577
|
|
46 0.00000000 0.00000000 0.00021324 0.00001063 0.00000000
|
|
47 0.00000000 0.00000000 0.00001063 -0.00021324 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00311565
|
|
49 -0.00000004 -0.00000239 0.00000000 0.00000000 -0.00109406
|
|
50 -0.00000277 0.00000005 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00007203 0.00000359 0.00000000
|
|
52 0.00000004 0.00000239 0.00000000 0.00000000 -0.00109406
|
|
53 0.00000000 0.00000000 0.00000359 -0.00007203 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00772173
|
|
55 0.00000002 0.00000121 0.00000000 0.00000000 -0.00020556
|
|
56 0.00000140 -0.00000002 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00003610 -0.00000180 0.00000000
|
|
58 -0.00000002 -0.00000121 0.00000000 0.00000000 -0.00020556
|
|
59 0.00000000 0.00000000 -0.00000180 0.00003610 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00311797
|
|
61 0.00000000 0.00000000 0.00023889 0.00001191 0.00000000
|
|
62 0.00000000 0.00000000 0.00000533 -0.00010683 0.00000000
|
|
63 -0.00000000 -0.00000002 0.00000000 0.00000000 -0.00158924
|
|
64 0.00000000 0.00000000 0.00010683 0.00000533 0.00000000
|
|
65 -0.00000002 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.00010710 0.00000534 0.00000000
|
|
67 0.00000000 0.00000000 0.00001191 -0.00023889 0.00000000
|
|
68 0.00000000 0.00000002 0.00000000 0.00000000 -0.00158924
|
|
69 0.00000000 0.00000000 0.00000534 -0.00010710 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00359942
|
|
61 62 63 64 65
|
|
1 -0.33106288 10.26260832 0.00000000 0.00000000 10.47948536
|
|
2 0.08719462 -2.36767898 0.00000000 0.00000000 -2.32220060
|
|
3 0.18117970 -6.69233099 0.00000000 0.00000000 -6.98486541
|
|
4 0.12265057 -2.75166991 0.00000000 0.00000000 -2.74439503
|
|
5 0.00000000 0.00000000 0.03187207 0.00692084 0.00000000
|
|
6 0.00000000 0.00000000 0.00692084 -0.03187207 0.00000000
|
|
7 -0.14052792 0.16035352 0.00000000 0.00000000 -0.45791046
|
|
8 0.00000000 0.00000000 -0.22120846 -0.04803416 0.00000000
|
|
9 0.00000000 0.00000000 -0.04803416 0.22120846 0.00000000
|
|
10 1.12255742 -1.12905917 0.00000000 -0.00000000 3.13552402
|
|
11 0.00000000 0.00000000 0.01544264 0.00335328 0.00000000
|
|
12 0.00000000 0.00000000 0.00335328 -0.01544264 0.00000000
|
|
13 -0.05354678 0.07786797 0.00000000 0.00000000 -0.22265074
|
|
14 0.01712746 -0.39600006 0.00000000 0.00000000 -0.42651363
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00015188 0.00003298 0.00000000
|
|
17 0.01712746 -0.39600006 0.00000000 0.00000000 -0.42651363
|
|
18 0.00000000 0.00000000 0.00003298 -0.00015188 0.00000000
|
|
19 0.00082053 -0.39549897 0.00000000 0.00000000 -0.42847053
|
|
20 -0.02218595 0.65184348 0.00000000 0.00000000 0.69201046
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00011937 -0.00002592 0.00000000
|
|
23 -0.02218595 0.65184348 0.00000000 0.00000000 0.69201046
|
|
24 0.00000000 0.00000000 -0.00002592 0.00011937 0.00000000
|
|
25 -0.00796426 0.65155718 0.00000000 0.00000000 0.69357219
|
|
26 0.00000000 0.00000000 0.12520322 0.02718717 0.00000000
|
|
27 0.00000000 0.00000000 0.01215847 -0.05599258 0.00000000
|
|
28 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
|
29 0.00000000 0.00000000 0.05599258 0.01215847 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.05597788 0.01215528 0.00000000
|
|
32 0.00000000 0.00000000 0.02718717 -0.12520322 0.00000000
|
|
33 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
|
34 0.00000000 0.00000000 0.01215528 -0.05597788 0.00000000
|
|
35 -0.65460803 0.64071663 0.00000000 0.00000000 -1.76973771
|
|
36 -14.75635652 -0.31041248 0.00000000 0.00000000 0.38034611
|
|
37 3.34605967 0.06195369 0.00000000 0.00000000 -0.08144334
|
|
38 9.74583268 0.23092470 0.00000000 0.00000000 -0.24701780
|
|
39 3.90845541 0.05888745 0.00000000 0.00000000 -0.11663915
|
|
40 0.00000000 0.00000000 1.34394701 0.29183045 0.00000000
|
|
41 0.00000000 0.00000000 0.29183045 -1.34394701 0.00000000
|
|
42 -0.02134736 -0.94917996 0.00000000 0.00000000 0.87063288
|
|
43 0.00000000 0.00000000 -8.87552735 -1.92727027 0.00000000
|
|
44 0.00000000 -0.00000000 -1.92727027 8.87552735 0.00000000
|
|
45 0.15336121 6.39155073 0.00000000 0.00000000 -5.63835641
|
|
46 0.00000000 0.00000000 0.65715973 0.14269850 0.00000000
|
|
47 0.00000000 0.00000000 0.14269850 -0.65715973 0.00000000
|
|
48 -0.00952925 -0.45403357 0.00000000 0.00000000 0.43707363
|
|
49 0.58254229 0.00983574 0.00000000 0.00000000 -0.02087684
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00000317 -0.00000069 0.00000000
|
|
52 0.58254229 0.00983574 0.00000000 0.00000000 -0.02087684
|
|
53 0.00000000 0.00000000 -0.00000069 0.00000317 0.00000000
|
|
54 0.58341152 0.01971924 0.00000000 0.00000000 -0.00961464
|
|
55 -0.96404835 -0.02028719 0.00000000 0.00000000 0.02944537
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00000253 0.00000055 0.00000000
|
|
58 -0.96404835 -0.02028719 0.00000000 0.00000000 0.02944537
|
|
59 0.00000000 0.00000000 0.00000055 -0.00000253 0.00000000
|
|
60 -0.96481383 -0.02907680 0.00000000 0.00000000 0.01928083
|
|
61 0.00000000 0.00000000 4.97594326 1.08049777 0.00000000
|
|
62 0.00000000 0.00000000 0.48321329 -2.22530947 0.00000000
|
|
63 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
|
64 0.00000000 0.00000000 2.22530947 0.48321329 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 2.22530923 0.48321324 0.00000000
|
|
67 0.00000000 0.00000000 1.08049777 -4.97594326 -0.00000000
|
|
68 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
|
69 0.00000000 0.00000000 0.48321324 -2.22530923 0.00000000
|
|
70 -0.08760985 -3.59979921 0.00000000 -0.00000000 3.14567201
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -2.52095455 47.85364992 59.80997075
|
|
2 0.00000000 0.00000000 0.52166552 -23.21413659 -28.97284695
|
|
3 0.00000000 0.00000000 1.74021331 -28.14323297 -35.31758008
|
|
4 0.00000000 0.00000000 0.62949190 -13.51556247 -16.75790687
|
|
5 -1.35696775 0.03085481 0.00000000 0.00000000 0.00000000
|
|
6 -0.03085481 -1.35696775 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.27498745 -0.08083941 0.09237595
|
|
8 9.02656942 -0.20524663 0.00000000 0.00000000 0.00000000
|
|
9 0.20524663 9.02656942 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.36671298 0.30073668 -0.34446618
|
|
11 -0.66750322 0.01517772 0.00000000 0.00000000 0.00000000
|
|
12 -0.01517772 -0.66750322 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.63323350 -0.06770211 0.07370634
|
|
14 0.00000000 0.00000000 0.10984888 3.09968875 3.87714079
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000472 -0.00000011 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.10984888 3.09968875 3.87714079
|
|
18 0.00000011 0.00000472 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.11533586 3.10771032 3.86934143
|
|
20 0.00000000 0.00000000 -0.17505666 2.88966446 3.61760827
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00000370 0.00000008 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.17505666 2.88966446 3.61760827
|
|
24 -0.00000008 -0.00000370 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.17984266 2.87607348 3.63074197
|
|
26 -5.06365248 0.11513761 0.00000000 0.00000000 0.00000000
|
|
27 -0.05149110 -2.26453423 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.09217432 -0.05881131 0.06802668
|
|
29 -2.26453423 0.05149110 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -2.26453476 0.05149112 0.00000000 0.00000000 0.00000000
|
|
32 -0.11513761 -5.06365248 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.09217432 -0.05881131 0.06802668
|
|
34 -0.05149112 -2.26453476 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.67905978 -0.13384202 0.15434602
|
|
36 0.00000000 0.00000000 2.01485714 59.71939906 -47.96263698
|
|
37 0.00000000 0.00000000 -0.37384237 -28.96200341 23.22720214
|
|
38 0.00000000 0.00000000 -1.46438809 -35.15346407 28.34724558
|
|
39 0.00000000 0.00000000 -0.47068194 -16.83743438 13.41491296
|
|
40 0.03889015 -0.00088429 0.00000000 0.00000000 0.00000000
|
|
41 0.00088429 0.03889015 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.52094568 0.05877592 0.10772900
|
|
43 -0.24769997 0.00563222 0.00000000 0.00000000 0.00000000
|
|
44 -0.00563222 -0.24769997 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 3.26941739 -0.21845867 -0.40152515
|
|
46 0.01926755 -0.00043811 0.00000000 0.00000000 0.00000000
|
|
47 0.00043811 0.01926755 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.26247221 0.05002511 0.08665847
|
|
49 0.00000000 0.00000000 -0.09735814 3.86916623 -3.10984970
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00014827 -0.00000337 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.09735814 3.86916623 -3.10984970
|
|
53 0.00000337 0.00014827 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.10372448 3.87529020 -3.10050205
|
|
55 0.00000000 0.00000000 0.15301111 3.60786437 -2.90236750
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00011897 0.00000271 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.15301111 3.60786437 -2.90236750
|
|
59 -0.00000271 -0.00011897 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.15851992 3.59746244 -2.91813901
|
|
61 0.13774867 -0.00313214 0.00000000 0.00000000 0.00000000
|
|
62 0.00140073 0.06160308 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -0.80971408 0.04257392 0.07916459
|
|
64 0.06160308 -0.00140073 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.06161820 -0.00140108 0.00000000 0.00000000 0.00000000
|
|
67 0.00313214 0.13774867 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -0.80971408 0.04257392 0.07916459
|
|
69 0.00140108 0.06161820 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -1.81147164 0.09699095 0.17970519
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 -1.01080567 -0.02886790 -0.06310860 -0.05315846 0.00000000
|
|
2 0.00495723 0.00919189 -0.23109378 -0.05943414 0.00000000
|
|
3 0.00754881 -0.11905055 2.51131803 0.60232446 0.00000000
|
|
4 0.00271245 0.08524355 -1.94355418 -0.47318850 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03484745
|
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.73008062
|
|
7 0.00000825 0.02246591 -0.00310334 0.18587028 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.12579137
|
|
9 0.00000000 0.00000000 0.00000000 0.00000000 2.63542511
|
|
10 -0.00003024 -0.08083525 0.01122268 -0.67145299 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.07138092
|
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.49548460
|
|
13 0.00000227 0.03971459 -0.00522372 0.35361588 0.00000000
|
|
14 -0.00071915 0.00134155 -0.02327205 -0.00489825 0.00000000
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000002
|
|
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6 7 8 9 10
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2 0.00000000 0.00835402 0.00000000 0.00000000 -0.00552869
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32 0.05071291 0.00000000 0.00375006 -0.01726505 0.00000000
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33 0.00000000 0.44294713 0.00000000 0.00000000 -0.10403878
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39 0.00000000 -0.55930320 0.00000000 0.00000000 0.22859582
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45 0.00000000 0.97277464 0.00000000 0.00000000 2.68519334
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46 0.03467596 0.00000000 1.51485544 0.32903414 0.00000000
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47 0.00165512 0.00000000 -0.32903414 1.51485544 0.00000000
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48 0.00000000 -0.47082515 0.00000000 0.00000000 -1.46533006
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59 -0.00000795 0.00000000 -0.00000112 0.00000515 0.00000000
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60 0.00000000 -0.06155431 0.00000000 0.00000000 0.01607421
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61 0.02951987 0.00000000 1.13392022 0.24629311 0.00000000
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62 0.00063013 0.00000000 -0.11014563 0.50710454 0.00000000
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63 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
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64 0.01320169 0.00000000 0.50710454 0.11014563 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.01320975 0.00000000 0.50710443 0.11014561 0.00000000
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67 0.00140901 0.00000000 -0.24629311 1.13392022 0.00000000
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68 0.00000000 -0.17540491 0.00000000 0.00000000 -0.48034264
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69 0.00063051 0.00000000 -0.11014561 0.50710443 0.00000000
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11 12 13 14 15
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2 -1.31221246 -0.03744162 -0.02016408 0.00000000 0.00000000
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7 0.01260694 0.05130277 2.10633439 0.00000000 0.00000000
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24 0.00000000 0.00000000 0.00000000 0.00005456 0.00002917
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26 0.00000000 0.00000000 0.00000000 1.56941691 -2.93549931
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27 0.00000000 0.00000000 0.00000000 1.31279520 0.70186458
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28 0.00869478 0.03519512 1.39233449 0.00000000 0.00000000
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29 0.00000000 0.00000000 0.00000000 0.70186458 -1.31279520
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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 0.70186487 -1.31279574
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32 0.00000000 0.00000000 0.00000000 2.93549931 1.56941691
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33 0.00869478 0.03519512 1.39233449 0.00000000 0.00000000
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34 0.00000000 0.00000000 0.00000000 1.31279574 0.70186487
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35 0.01953103 0.07946087 3.11324703 0.00000000 0.00000000
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36 -0.00567126 2.99241161 -0.09801723 0.00000000 0.00000000
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37 0.01283750 1.28589774 -0.13379400 0.00000000 0.00000000
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38 -0.10694391 -6.69258680 0.44016226 0.00000000 0.00000000
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39 0.13741812 0.59629545 -0.16054541 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.03516077 -0.06576609
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41 0.00000000 0.00000000 0.00000000 0.06576609 0.03516077
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42 0.00892951 0.01103111 -0.82490592 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.13230990 0.24747765
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44 0.00000000 0.00000000 0.00000000 -0.24747765 -0.13230990
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45 -0.03631348 -0.04106261 3.10411293 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.02324757 -0.04348317
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47 0.00000000 0.00000000 0.00000000 0.04348317 0.02324757
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48 -0.09410131 -0.00623108 -0.54439022 0.00000000 0.00000000
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49 -0.00110516 0.06289317 0.00082307 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 0.00009728 -0.00018195
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52 -0.00110516 0.06289317 0.00082307 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 0.00018195 0.00009728
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54 0.00312169 0.06348686 -0.00198898 0.00000000 0.00000000
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55 0.01559905 1.00246670 -0.05393710 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 -0.00059377 0.00111062
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58 0.01559905 1.00246670 -0.05393710 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.00111062 -0.00059377
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60 -0.00662488 0.99934438 -0.03682143 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.05209849 -0.09744707
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62 0.00000000 0.00000000 0.00000000 0.04357966 0.02329915
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63 0.00724127 0.00760767 -0.54658442 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.02329915 -0.04357966
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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 0.02330555 -0.04359161
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67 0.00000000 0.00000000 0.00000000 0.09744707 0.05209849
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68 0.00724127 0.00760767 -0.54658442 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.04359161 0.02330555
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70 0.01689909 0.01710417 -1.22238583 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 -0.05868690 0.00000000 0.00000000
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2 0.00000000 0.00000000 -0.13990660 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.38802932 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.18129537 0.00000000 0.00000000
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5 -0.07205815 0.00056680 0.00000000 0.00000000 0.00000000
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6 0.00056680 0.07205815 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -0.79824428 0.00000000 0.00000000
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8 0.27486537 -0.00216206 0.00000000 0.00000000 0.00000000
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9 -0.00216206 -0.27486537 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 3.04756671 0.00000000 0.00000000
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11 -0.05494010 0.00043215 0.00000000 0.00000000 0.00000000
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12 0.00043215 0.05494010 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -0.61925462 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00450787 -0.12726157 0.00020735
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15 0.00000000 0.00000000 0.00000000 0.00023943 0.14694901
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16 -0.00032710 0.00000257 0.00000000 -0.00000000 0.00000000
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17 0.00000000 0.00000000 0.00450787 0.12726157 -0.00020735
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18 0.00000257 0.00032710 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.00399943 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.05173898 0.93424965 -0.00152218
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21 0.00000000 0.00000000 0.00000000 -0.00175766 -1.07877857
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22 0.00216339 -0.00001702 0.00000000 0.00000000 -0.00000000
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23 0.00000000 0.00000000 -0.05173898 -0.93424965 0.00152218
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24 -0.00001702 -0.00216339 0.00000000 -0.00000000 -0.00000000
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25 0.00000000 0.00000000 0.00562368 0.00000000 0.00000000
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26 -0.10608724 0.00083447 0.00000000 0.00000000 0.00000000
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27 0.00037319 0.04744366 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.52522660 -0.00000098 0.00000000
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29 -0.04744366 0.00037319 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000113
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31 -0.04742874 0.00037307 0.00000000 0.00000000 0.00000000
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32 0.00083447 0.10608724 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.52522660 0.00000098 -0.00000000
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34 0.00037307 0.04742874 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -1.17408920 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.04128078 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.08228544 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.24285773 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.10821597 0.00000000 0.00000000
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40 2.28504505 -0.01797391 0.00000000 0.00000000 0.00000000
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41 -0.01797391 -2.28504505 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -2.13139088 0.00000000 0.00000000
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43 -8.63240631 0.06790156 0.00000000 0.00000000 0.00000000
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44 0.06790156 8.63240631 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 8.06034255 0.00000000 0.00000000
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46 1.59658204 -0.01255854 0.00000000 0.00000000 0.00000000
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47 -0.01255854 -1.59658204 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.51620988 0.00000000 0.00000000
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49 0.00000000 0.00000000 -0.00250906 -0.00000172 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000199
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51 -0.00000563 0.00000004 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 -0.00250906 0.00000172 -0.00000000
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53 0.00000004 0.00000563 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 0.00312821 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.03606257 0.00001209 -0.00000002
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56 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00001396
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57 0.00003067 -0.00000024 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 0.03606257 -0.00001209 0.00000002
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59 -0.00000024 -0.00003067 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 -0.00070848 0.00000000 0.00000000
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61 3.37344359 -0.02653514 0.00000000 0.00000000 0.00000000
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62 -0.01186687 -1.50864984 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -1.40588321 -0.00000003 0.00000000
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64 1.50864984 -0.01186687 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000003
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66 1.50864963 -0.01186687 0.00000000 0.00000000 0.00000000
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67 -0.02653514 -3.37344359 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 -1.40588321 0.00000003 0.00000000
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69 -0.01186687 -1.50864963 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -3.14336004 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00172698 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.01327916 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.03128075 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.02013647 0.00000000 0.00000000
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5 -0.00001566 -0.00000790 0.00000000 -0.00000001 0.00000000
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6 0.00000790 -0.00001566 0.00000000 -0.00000001 -0.00000000
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7 0.00000000 0.00000000 0.04025546 0.00000000 0.00000000
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8 0.00005951 0.00003001 0.00000000 0.00000002 -0.00000001
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9 -0.00003001 0.00005951 0.00000000 0.00000002 0.00000001
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10 0.00000000 0.00000000 -0.15494756 0.00000000 0.00000000
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|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 -0.00000256 0.00000039 0.00000000
|
|
23 0.96404835 0.02028719 0.00000000 0.00000000 -0.02944537
|
|
24 0.00000000 0.00000000 -0.00000039 -0.00000256 0.00000000
|
|
25 0.96481383 0.02907680 0.00000000 0.00000000 -0.01928083
|
|
26 0.00000000 0.00000000 5.03290703 -0.77287355 0.00000000
|
|
27 0.00000000 0.00000000 0.34563956 2.25078445 0.00000000
|
|
28 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
|
29 0.00000000 0.00000000 2.25078445 -0.34563956 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 2.25078420 -0.34563952 0.00000000
|
|
32 0.00000000 0.00000000 0.77287355 5.03290703 0.00000000
|
|
33 -0.03924246 -1.61059076 0.00000000 0.00000000 1.40594272
|
|
34 0.00000000 0.00000000 0.34563952 2.25078420 0.00000000
|
|
35 -0.08760985 -3.59979921 0.00000000 0.00000000 3.14567201
|
|
36 0.33106288 -10.26260832 0.00000000 0.00000000 -10.47948535
|
|
37 -0.08719462 2.36767898 0.00000000 0.00000000 2.32220060
|
|
38 -0.18117970 6.69233099 0.00000000 0.00000000 6.98486541
|
|
39 -0.12265057 2.75166991 0.00000000 0.00000000 2.74439503
|
|
40 0.00000000 0.00000000 0.03223693 -0.00495043 0.00000000
|
|
41 0.00000000 0.00000000 0.00495043 0.03223693 0.00000000
|
|
42 -0.14052792 0.16035352 0.00000000 0.00000000 -0.45791046
|
|
43 0.00000000 0.00000000 -0.22374082 0.03435854 0.00000000
|
|
44 0.00000000 0.00000000 -0.03435854 -0.22374082 0.00000000
|
|
45 1.12255742 -1.12905917 0.00000000 0.00000000 3.13552402
|
|
46 0.00000000 0.00000000 0.01561942 -0.00239858 0.00000000
|
|
47 0.00000000 0.00000000 0.00239858 0.01561942 0.00000000
|
|
48 -0.05354678 0.07786797 0.00000000 0.00000000 -0.22265074
|
|
49 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.00015362 0.00002359 0.00000000
|
|
52 -0.01712746 0.39600006 0.00000000 0.00000000 0.42651363
|
|
53 0.00000000 0.00000000 -0.00002359 -0.00015362 0.00000000
|
|
54 -0.00082053 0.39549897 0.00000000 0.00000000 0.42847053
|
|
55 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.00012074 -0.00001854 0.00000000
|
|
58 0.02218595 -0.65184348 0.00000000 0.00000000 -0.69201046
|
|
59 0.00000000 0.00000000 0.00001854 0.00012074 0.00000000
|
|
60 0.00796426 -0.65155718 0.00000000 0.00000000 -0.69357219
|
|
61 0.00000000 0.00000000 0.12663652 -0.01944682 0.00000000
|
|
62 0.00000000 0.00000000 0.00869688 0.05663358 0.00000000
|
|
63 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
|
64 0.00000000 0.00000000 0.05663358 -0.00869688 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 0.05661871 -0.00869460 0.00000000
|
|
67 0.00000000 0.00000000 0.01944682 0.12663652 0.00000000
|
|
68 -0.29389333 0.28652697 0.00000000 0.00000000 -0.79154086
|
|
69 0.00000000 0.00000000 0.00869460 0.05661871 0.00000000
|
|
70 -0.65460803 0.64071663 0.00000000 0.00000000 -1.76973771
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -2.01485714 59.71939888 47.96263720
|
|
2 0.00000000 0.00000000 0.37384237 -28.96200332 -23.22720225
|
|
3 0.00000000 0.00000000 1.46438809 -35.15346396 -28.34724571
|
|
4 0.00000000 0.00000000 0.47068194 -16.83743433 -13.41491302
|
|
5 -0.03859533 -0.00486066 0.00000000 0.00000000 0.00000000
|
|
6 -0.00486066 0.03859533 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -0.52094568 -0.05877592 0.10772900
|
|
8 0.24582222 0.03095862 0.00000000 0.00000000 0.00000000
|
|
9 0.03095862 -0.24582222 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 3.26941739 0.21845867 -0.40152515
|
|
11 -0.01912149 -0.00240814 0.00000000 0.00000000 0.00000000
|
|
12 -0.00240814 0.01912149 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.26247221 -0.05002511 0.08665847
|
|
14 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00014714 0.00001853 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.09735814 3.86916622 3.10984971
|
|
18 0.00001853 -0.00014714 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.10372448 3.87529019 3.10050206
|
|
20 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00011807 -0.00001487 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.15301111 3.60786436 2.90236752
|
|
24 -0.00001487 0.00011807 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.15851992 3.59746243 2.91813902
|
|
26 -0.13670443 -0.01721643 0.00000000 0.00000000 0.00000000
|
|
27 -0.00769942 0.06113608 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
|
|
29 -0.06113608 -0.00769942 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.06115109 -0.00770131 0.00000000 0.00000000 0.00000000
|
|
32 -0.01721643 0.13670443 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -0.80971408 -0.04257392 0.07916459
|
|
34 -0.00770131 0.06115109 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -1.81147164 -0.09699095 0.17970519
|
|
36 0.00000000 0.00000000 2.52095455 47.85365015 -59.80997057
|
|
37 0.00000000 0.00000000 -0.52166552 -23.21413670 28.97284686
|
|
38 0.00000000 0.00000000 -1.74021331 -28.14323310 35.31757997
|
|
39 0.00000000 0.00000000 -0.62949190 -13.51556253 16.75790682
|
|
40 1.34668089 0.16959972 0.00000000 0.00000000 0.00000000
|
|
41 0.16959972 -1.34668089 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -1.27498745 0.08083941 0.09237595
|
|
43 -8.95814110 -1.12817984 0.00000000 0.00000000 0.00000000
|
|
44 -1.12817984 8.95814110 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 8.36671298 -0.30073667 -0.34446618
|
|
46 0.66244303 0.08342745 0.00000000 0.00000000 0.00000000
|
|
47 0.08342745 -0.66244303 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.63323350 0.06770211 0.07370634
|
|
49 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000468 0.00000059 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.10984888 3.09968877 -3.87714078
|
|
53 0.00000059 -0.00000468 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.11533586 3.10771034 -3.86934142
|
|
55 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00000367 -0.00000046 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 0.17505666 2.88966448 -3.61760826
|
|
59 -0.00000046 0.00000367 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.17984266 2.87607350 -3.63074196
|
|
61 5.02526611 0.63287727 0.00000000 0.00000000 0.00000000
|
|
62 0.28303132 -2.24736732 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
|
|
64 2.24736732 0.28303132 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 2.24736785 0.28303139 0.00000000 0.00000000 0.00000000
|
|
67 0.63287727 -5.02526611 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -2.09217432 0.05881131 0.06802668
|
|
69 0.28303139 -2.24736785 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -4.67905978 0.13384202 0.15434602
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993989
|
|
2 0.04546432
|
|
3 0.24131858
|
|
4 0.35191128
|
|
5 0.47832879
|
|
6 0.47832879
|
|
7 0.48586279
|
|
8 0.54471057
|
|
9 0.54471057
|
|
10 0.55810410
|
|
11 1.12604615
|
|
12 1.22008305
|
|
13 1.82324097
|
|
14 1.82547726
|
|
15 1.82547726
|
|
16 1.89450100
|
|
17 1.89450100
|
|
18 1.91470871
|
|
19 2.06814920
|
|
20 2.06814920
|
|
21 2.06815063
|
|
22 2.06815063
|
|
23 2.06960905
|
|
24 2.11293697
|
|
25 2.11293697
|
|
26 2.11293697
|
|
27 2.11293697
|
|
28 2.11419960
|
|
29 3.05726636
|
|
30 3.13279303
|
|
31 4.42364165
|
|
32 4.43068711
|
|
33 4.43068711
|
|
34 4.47910015
|
|
35 4.47910015
|
|
36 4.50320315
|
|
37 6.05502064
|
|
38 6.05502064
|
|
39 6.05502150
|
|
40 6.05502150
|
|
41 6.05502193
|
|
42 6.05502193
|
|
43 6.05506615
|
|
44 6.08672663
|
|
45 6.08672663
|
|
46 6.08672748
|
|
47 6.08672748
|
|
48 6.08672780
|
|
49 6.08672780
|
|
50 6.08677106
|
|
51 8.12086393
|
|
52 8.12086393
|
|
53 8.12086472
|
|
54 8.12086472
|
|
55 8.12149175
|
|
56 8.16501060
|
|
57 8.16501060
|
|
58 8.16501117
|
|
59 8.16501117
|
|
60 8.16562336
|
|
61 9.63737835
|
|
62 9.68511176
|
|
63 9.70015624
|
|
64 9.70015624
|
|
65 9.71414618
|
|
66 9.74326244
|
|
67 9.74326244
|
|
68 9.75615225
|
|
69 22.39649713
|
|
70 22.45163943
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49993989
|
|
2 0.04546432
|
|
3 0.24131858
|
|
4 0.35191128
|
|
5 0.47832879
|
|
6 0.47832879
|
|
7 0.48586279
|
|
8 0.54471057
|
|
9 0.54471057
|
|
10 0.55810410
|
|
11 1.12604615
|
|
12 1.22008305
|
|
13 1.82324097
|
|
14 1.82547726
|
|
15 1.82547726
|
|
16 1.89450100
|
|
17 1.89450100
|
|
18 1.91470871
|
|
19 2.06814920
|
|
20 2.06814920
|
|
21 2.06815063
|
|
22 2.06815063
|
|
23 2.06960905
|
|
24 2.11293697
|
|
25 2.11293697
|
|
26 2.11293697
|
|
27 2.11293697
|
|
28 2.11419960
|
|
29 3.05726636
|
|
30 3.13279303
|
|
31 4.42364165
|
|
32 4.43068711
|
|
33 4.43068711
|
|
34 4.47910015
|
|
35 4.47910015
|
|
36 4.50320315
|
|
37 6.05502064
|
|
38 6.05502064
|
|
39 6.05502150
|
|
40 6.05502150
|
|
41 6.05502193
|
|
42 6.05502193
|
|
43 6.05506615
|
|
44 6.08672663
|
|
45 6.08672663
|
|
46 6.08672748
|
|
47 6.08672748
|
|
48 6.08672780
|
|
49 6.08672780
|
|
50 6.08677106
|
|
51 8.12086393
|
|
52 8.12086393
|
|
53 8.12086472
|
|
54 8.12086472
|
|
55 8.12149175
|
|
56 8.16501060
|
|
57 8.16501060
|
|
58 8.16501117
|
|
59 8.16501117
|
|
60 8.16562336
|
|
61 9.63737835
|
|
62 9.68511176
|
|
63 9.70015624
|
|
64 9.70015624
|
|
65 9.71414618
|
|
66 9.74326244
|
|
67 9.74326244
|
|
68 9.75615225
|
|
69 22.39649713
|
|
70 22.45163943
|
|
|
|
Total CPU time for UHF = 1.352 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 14.605 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.403906 | 10.990855 |
|
|
| 2 | 0.404062 | 10.995088 |
|
|
| 3 | 0.472464 | 12.856408 |
|
|
| 4 | 0.473055 | 12.872478 |
|
|
| 5 | 0.589489 | 16.040821 |
|
|
| 6 | 0.597183 | 16.250181 |
|
|
| 7 | 0.597183 | 16.250181 |
|
|
| 8 | 0.597562 | 16.260478 |
|
|
| 9 | 0.601483 | 16.367199 |
|
|
| 10 | 0.601483 | 16.367199 |
|
|
| 11 | 0.738629 | 20.099127 |
|
|
| 12 | 0.738753 | 20.102487 |
|
|
| 13 | 0.908866 | 24.731510 |
|
|
| 14 | 0.909023 | 24.735770 |
|
|
| 15 | 0.913375 | 24.854188 |
|
|
| 16 | 0.913375 | 24.854188 |
|
|
| 17 | 0.913380 | 24.854338 |
|
|
| 18 | 0.913380 | 24.854338 |
|
|
| 19 | 1.227195 | 33.393689 |
|
|
| 20 | 1.227199 | 33.393775 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 -0.290649 0.084477 0.022756
|
|
3 -0.000000 0.000000 0.137302 0.018852 0.005938
|
|
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 1.287987 1.658910 0.651940
|
|
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 1.259753 0.445341 0.000000 1.785306 0.715888
|
|
10 -0.445341 1.259753 -0.000000 1.785306 0.715888
|
|
11 0.000000 0.000000 0.230340 0.053057 0.026126
|
|
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 0.009178 0.000084 0.000051
|
|
15 0.000658 -0.012410 -0.000000 0.000154 0.000094
|
|
16 0.012410 0.000658 -0.000000 0.000154 0.000094
|
|
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 0.010543 0.000111 0.000091
|
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.990855 eV f = 0.0000 <S**2> = 0.3197
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.681702
|
|
1A -> 3A = 0.181599
|
|
1B -> 2B = 0.681702
|
|
1B -> 3B = -0.181599
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.995088 eV f = 0.0228 <S**2> = 0.3274
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.683197
|
|
1A -> 3A = -0.173931
|
|
1B -> 2B = 0.683197
|
|
1B -> 3B = -0.173931
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 3: 12.856408 eV f = 0.0059 <S**2> = 0.8997
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.171244
|
|
1A -> 3A = -0.678481
|
|
1B -> 2B = -0.171244
|
|
1B -> 3B = -0.678481
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 4: 12.872478 eV f = 0.0000 <S**2> = 0.8986
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.179899
|
|
1A -> 3A = 0.676570
|
|
1B -> 2B = -0.179899
|
|
1B -> 3B = -0.676570
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 16.040821 eV f = 0.6519 <S**2> = 0.9532
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.356063
|
|
1A -> 7A = 0.587895
|
|
1A -> 10A = -0.146707
|
|
1B -> 4B = -0.356063
|
|
1B -> 7B = -0.587895
|
|
1B -> 10B = 0.146707
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.250181 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.657650
|
|
1A -> 6A = -0.256994
|
|
1B -> 5B = 0.400755
|
|
1B -> 6B = -0.581331
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.250181 eV f = 0.0000 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 5A = -0.256994
|
|
1A -> 6A = 0.657650
|
|
1B -> 5B = -0.581331
|
|
1B -> 6B = -0.400755
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.260478 eV f = 0.0000 <S**2> = 0.9547
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.361710
|
|
1A -> 7A = -0.584946
|
|
1A -> 10A = 0.148748
|
|
1B -> 4B = -0.361710
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1B -> 7B = -0.584946
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1B -> 10B = 0.148748
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|
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-------------------------------------------------------------
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Excitation n. 9: 16.367199 eV f = 0.7159 <S**2> = 0.9999
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1A -> 5A = 0.704730
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1B -> 5B = 0.203321
|
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1B -> 6B = -0.676138
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|
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Excitation n. 10: 16.367199 eV f = 0.7159 <S**2> = 0.9999
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-------------------------------------------------------------
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1A -> 6A = 0.704730
|
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1B -> 5B = 0.676138
|
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1B -> 6B = 0.203321
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|
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-------------------------------------------------------------
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Excitation n. 11: 20.099127 eV f = 0.0261 <S**2> = 0.8374
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1A -> 4A = -0.607129
|
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1A -> 7A = 0.348607
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1B -> 4B = 0.607129
|
|
1B -> 7B = -0.348607
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|
|
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-------------------------------------------------------------
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Excitation n. 12: 20.102487 eV f = 0.0000 <S**2> = 0.8413
|
|
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1A -> 4A = 0.603837
|
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1A -> 7A = -0.353382
|
|
1B -> 4B = 0.603837
|
|
1B -> 7B = -0.353382
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|
|
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-------------------------------------------------------------
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Excitation n. 13: 24.731510 eV f = 0.0000 <S**2> = 0.9994
|
|
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|
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1A -> 7A = 0.169138
|
|
1A -> 10A = 0.683200
|
|
1B -> 7B = 0.169138
|
|
1B -> 10B = 0.683200
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 24.735770 eV f = 0.0001 <S**2> = 0.9957
|
|
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|
|
1A -> 7A = 0.165538
|
|
1A -> 10A = 0.684040
|
|
1B -> 7B = -0.165538
|
|
1B -> 10B = -0.684040
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 24.854188 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = 0.694449
|
|
1A -> 9A = -0.132409
|
|
1B -> 8B = -0.186426
|
|
1B -> 9B = 0.681936
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 24.854188 eV f = 0.0001 <S**2> = 1.0001
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.132409
|
|
1A -> 9A = -0.694449
|
|
1B -> 8B = -0.681936
|
|
1B -> 9B = -0.186426
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 24.854338 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.696316
|
|
1A -> 9A = 0.122428
|
|
1B -> 8B = -0.176622
|
|
1B -> 9B = 0.684580
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 24.854338 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 8A = -0.122428
|
|
1A -> 9A = -0.696316
|
|
1B -> 8B = 0.684580
|
|
1B -> 9B = 0.176622
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.393689 eV f = 0.0001 <S**2> = 1.0002
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.702165
|
|
1B -> 11B = -0.702166
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.393775 eV f = 0.0000 <S**2> = 0.9998
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.702151
|
|
1B -> 11B = -0.702150
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.138866
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 16.677 seconds
|
|
|