2609 lines
185 KiB
Plaintext
2609 lines
185 KiB
Plaintext
210 significant shell pairs computed in 0.000154 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.967658 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.8581509889
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------------------
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Nuclear repulsion energy = 0.1707023260
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Number of shells 20
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------------------
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------------------
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Number of basis functions 70
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------------------
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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.001 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 | -0.8111857261 | -0.4017158246 | 1.000000 |
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| 2 | -0.8707661609 | -0.4083645638 | 0.077123 |
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| 3 | -0.9504415728 | -0.5053422088 | 0.075188 |
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| 4 | -0.9908379001 | -0.5777507961 | 0.034045 |
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| 5 | -0.9986544375 | -0.6063062835 | 0.011985 |
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| 6 | -0.9998033351 | -0.6172200878 | 0.004473 |
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| 7 | -0.9999687006 | -0.6215700349 | 0.001864 |
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| 8 | -0.9999931385 | -0.6233301328 | 0.000766 |
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| 9 | -0.9999968481 | -0.6240434990 | 0.000313 |
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| 10 | -0.9999974222 | -0.6243320363 | 0.000127 |
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| 11 | -0.9999975121 | -0.6244484439 | 0.000051 |
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| 12 | -0.9999975263 | -0.6244953023 | 0.000021 |
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| 13 | -0.9999975285 | -0.6245141308 | 0.000008 |
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| 14 | -0.9999975289 | -0.6245216859 | 0.000003 |
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| 15 | -0.9999975289 | -0.6245247143 | 0.000001 |
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| 16 | -0.9999975290 | -0.6245259271 | 0.000001 |
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| 17 | -0.9999975290 | -0.6245264126 | 0.000000 |
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| 18 | -0.9999975290 | -0.6245266068 | 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: -1.3415608051 au
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One-electron a energy: -0.6707804025 au
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One-electron b energy: -0.6707804025 au
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Kinetic energy: 0.9988622227 au
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Kinetic a energy: 0.4994311113 au
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Kinetic b energy: 0.4994311113 au
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Potential energy: -2.3404230278 au
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Potential a energy: -1.1702115139 au
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Potential b energy: -1.1702115139 au
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-------------------------------------------------
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Two-electron energy: 0.1708609501 au
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Two-electron aa energy: 0.0000000000 au
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Two-electron ab energy: 0.1708609501 au
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Two-electron bb energy: 0.0000000000 au
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Hartree energy: 0.7953875569 au
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Hartree aa energy: 0.3122633034 au
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Hartree ab energy: 0.1708609501 au
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Hartree bb energy: 0.3122633034 au
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Exchange energy: -0.6245266068 au
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Exchange a energy: -0.3122633034 au
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Exchange b energy: -0.3122633034 au
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-------------------------------------------------
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Electronic energy: -1.1706998550 au
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Nuclear repulsion: 0.1707023260 au
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UHF energy: -0.9999975290 au
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-------------------------------------------------
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UHF HOMO a energy: -13.603501 eV
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UHF LUMO a energy: 1.295172 eV
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UHF HOMOa-LUMOa gap: 14.898673 eV
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-------------------------------------------------
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UHF HOMO b energy: -13.603501 eV
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UHF LUMO b energy: 1.295172 eV
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UHF HOMOb-LUMOb gap : 14.898673 eV
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-------------------------------------------------
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S (exact) : 1.000000
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S : 2.232605
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<S**2> (exact) : 0.000000
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<S**2> : 0.996131
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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 1.01034800 0.07207986 -0.07539845 -0.01973953 -0.13598993
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2 -0.00495214 -0.00453062 -0.24340595 -0.02929332 -0.03802726
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3 -0.00758297 0.09349296 2.62232489 0.20094152 0.34853829
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4 -0.00251684 -0.01815755 -2.05614348 -0.30055735 -0.07242865
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00014063 -0.00686478 0.03677743 0.06943057 0.59518742
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 -0.00050715 0.02143177 -0.13231428 -0.24395994 -2.15368173
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00022372 -0.02406976 0.06736286 0.17506189 1.17776435
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14 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.00071864 -0.00094216 -0.02395263 -0.00150563 -0.00263941
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00071261 -0.00167707 -0.02413323 0.00127650 -0.00768320
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20 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00091620 -0.01180747 -0.27731446 -0.01169866 -0.05725019
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00094513 -0.00987408 -0.27618689 -0.02155351 -0.03514267
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 0.00009180 -0.00430319 0.02408789 0.04502445 0.38709550
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00020906 -0.00929950 0.05387071 0.09912478 0.86777585
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36 0.01044511 -0.72681199 0.08013343 -0.05265842 -0.16366731
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37 -0.00091738 -0.01955952 0.00567562 0.35882504 -0.10435702
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38 -0.00472241 0.77123172 -0.05477428 -2.96286570 0.91243561
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39 -0.00031635 -0.87023785 0.25055532 1.85230564 -0.49783935
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 -0.00019474 -0.00284685 -0.00467984 -0.00240572 -0.49800156
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00026981 0.01035256 0.02118247 0.00955914 1.81656747
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|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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48 -0.00050610 -0.00379703 0.01188035 -0.00340065 -0.90578421
|
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49 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
52 0.00008050 -0.00879062 0.00052371 0.02521259 -0.00667395
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00004621 -0.00883595 -0.00242701 0.02446162 -0.01285225
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55 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.00015076 -0.07807018 -0.00483697 0.31940324 -0.11798754
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00043412 -0.07788766 0.00599435 0.32239374 -0.09085125
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
68 -0.00005490 -0.00189416 -0.00305591 -0.00142968 -0.32498996
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 -0.00020929 -0.00425052 -0.00834828 -0.00358258 -0.72914038
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6 7 8 9 10
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.06909820
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07584446
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.65233667
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.54660910
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5 0.18559018 0.69338766 0.02013781 0.13465681 0.00000000
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6 0.69338766 -0.18559018 -0.13465681 0.02013781 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.35713043
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8 -0.67001446 -2.50325610 -0.07245980 -0.48452162 0.00000000
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9 -2.50325610 0.67001446 0.48452162 -0.07245980 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 1.28009986
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11 0.37819524 1.41298377 0.04706489 0.31471185 0.00000000
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|
12 1.41298377 -0.37819524 -0.31471185 0.04706489 0.00000000
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|
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.91077448
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|
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
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|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 -0.00006589 -0.00024618 0.00018019 0.00120492 0.00000000
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|
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00179170
|
|
18 -0.00024618 0.00006589 -0.00120492 0.00018019 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01048191
|
|
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00028624 0.00106941 -0.00079649 -0.00532594 0.00000000
|
|
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08277118
|
|
24 0.00106941 -0.00028624 0.00532594 -0.00079649 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04118035
|
|
26 0.27016254 1.00936037 0.02907859 0.19444170 0.00000000
|
|
27 0.45139968 -0.12082036 -0.08695697 0.01300434 0.00000000
|
|
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
|
|
29 0.12082036 0.45139968 0.01300434 0.08695697 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.12084471 0.45149066 0.01294065 0.08653109 0.00000000
|
|
32 1.00936037 -0.27016254 -0.19444170 0.02907859 0.00000000
|
|
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.23031986
|
|
34 0.45149066 -0.12084471 -0.08653109 0.01294065 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.51225689
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 0.03814409
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08391966
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.66028412
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.54968320
|
|
40 0.04935186 0.18438461 -0.11418635 -0.76353726 0.00000000
|
|
41 0.18438461 -0.04935186 0.76353726 -0.11418635 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.57805533
|
|
43 -0.17979606 -0.67174012 0.41589029 2.78096040 0.00000000
|
|
44 -0.67174012 0.17979606 -2.78096040 0.41589029 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 2.10351919
|
|
46 0.08798773 0.32873293 -0.22366171 -1.49557315 0.00000000
|
|
47 0.32873293 -0.08798773 1.49557315 -0.22366171 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.26474971
|
|
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00028176 0.00105268 0.00003648 0.00024394 0.00000000
|
|
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00214503
|
|
53 0.00105268 -0.00028176 -0.00024394 0.00003648 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00844135
|
|
55 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00119645 -0.00447007 -0.00015755 -0.00105352 0.00000000
|
|
58 0.00000000 0.00000000 0.00000000 0.00000000 0.07627638
|
|
59 -0.00447007 0.00119645 0.00105352 -0.00015755 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04691770
|
|
61 0.07232531 0.27021624 -0.16652099 -1.11348663 0.00000000
|
|
62 0.12084437 -0.03234486 0.49796636 -0.07447045 0.00000000
|
|
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
|
|
64 0.03234486 0.12084437 -0.07447045 -0.49796636 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.03244540 0.12122000 -0.07445809 -0.49788372 0.00000000
|
|
67 0.27021624 -0.07232531 1.11348663 -0.16652099 0.00000000
|
|
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.37524523
|
|
69 0.12122000 -0.03244540 0.49788372 -0.07445809 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.83721216
|
|
11 12 13 14 15
|
|
1 2.86272260 -0.55596931 -0.05104568 0.00000000 0.00000000
|
|
2 1.28381234 -0.32360410 -0.08973232 0.00000000 0.00000000
|
|
3 -6.70910642 1.42994020 0.19227310 0.00000000 0.00000000
|
|
4 0.73290227 -0.30587554 -0.02534137 0.00000000 0.00000000
|
|
5 0.00000000 0.00000000 0.00000000 0.15416076 2.15943259
|
|
6 0.00000000 0.00000000 0.00000000 2.15943259 -0.15416076
|
|
7 -0.04580528 -0.10087122 -1.72244980 0.00000000 0.00000000
|
|
8 0.00000000 0.00000000 0.00000000 -0.58524563 -8.19792564
|
|
9 0.00000000 0.00000000 0.00000000 -8.19792564 0.58524563
|
|
10 0.17345871 0.37662639 6.53957759 0.00000000 0.00000000
|
|
11 0.00000000 0.00000000 0.00000000 0.11125694 1.55845012
|
|
12 0.00000000 0.00000000 0.00000000 1.55845012 -0.11125694
|
|
13 0.00678760 -0.12445805 -1.20077883 0.00000000 0.00000000
|
|
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21 22 23 24 25
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26 27 28 29 30
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31 32 33 34 35
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14 1.05379328 0.11312238 0.00000000 0.00000000 0.59395631
|
|
15 0.13062247 -1.21681567 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.22364906 1.20278424 0.00000000
|
|
17 -1.05379328 -0.11312238 0.00000000 0.00000000 0.59395631
|
|
18 0.00000000 0.00000000 1.20278424 0.22364906 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.19544123
|
|
20 -0.51343343 -0.05511594 0.00000000 0.00000000 -0.29230430
|
|
21 -0.06364241 0.59286185 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.10897224 -0.58605251 0.00000000
|
|
23 0.51343343 0.05511594 0.00000000 0.00000000 -0.29230430
|
|
24 0.00000000 0.00000000 -0.58605251 -0.10897224 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.58267725
|
|
26 0.00000000 0.00000000 0.00001441 -0.00007747 0.00000000
|
|
27 0.00000000 0.00000000 -0.00003465 -0.00000644 0.00000000
|
|
28 0.00000797 0.00000086 0.00000000 0.00000000 0.00774729
|
|
29 0.00000000 0.00000000 0.00000644 -0.00003465 0.00000000
|
|
30 0.00000099 -0.00000921 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00000840 -0.00004517 0.00000000
|
|
32 0.00000000 0.00000000 -0.00007747 -0.00001441 0.00000000
|
|
33 -0.00000797 -0.00000086 0.00000000 0.00000000 0.00774729
|
|
34 0.00000000 0.00000000 -0.00004517 -0.00000840 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01948429
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.34218951
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12821760
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.22549757
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 0.06193932
|
|
40 0.00000000 0.00000000 -0.00319678 0.01719226 0.00000000
|
|
41 0.00000000 0.00000000 0.01719226 0.00319678 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.11257504
|
|
43 0.00000000 0.00000000 0.00726221 -0.03905615 0.00000000
|
|
44 0.00000000 0.00000000 -0.03905615 -0.00726221 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.26763618
|
|
46 0.00000000 0.00000000 -0.00181192 0.00974451 0.00000000
|
|
47 0.00000000 0.00000000 0.00974451 0.00181192 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.06726861
|
|
49 0.00131282 0.00014093 0.00000000 0.00000000 0.12668610
|
|
50 0.00016273 -0.00151592 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 0.00567994 -0.03054670 0.00000000
|
|
52 -0.00131282 -0.00014093 0.00000000 0.00000000 0.12668610
|
|
53 0.00000000 0.00000000 -0.03054670 -0.00567994 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.28104272
|
|
55 -0.00062212 -0.00006678 0.00000000 0.00000000 -0.08044514
|
|
56 -0.00007711 0.00071836 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 -0.00269163 0.01447556 0.00000000
|
|
58 0.00062212 0.00006678 0.00000000 0.00000000 -0.08044514
|
|
59 0.00000000 0.00000000 0.01447556 0.00269163 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 0.11294300
|
|
61 0.00000000 0.00000000 -0.00245142 0.01318374 0.00000000
|
|
62 0.00000000 0.00000000 0.00589595 0.00109631 0.00000000
|
|
63 -0.00000342 -0.00000037 0.00000000 0.00000000 0.04126040
|
|
64 0.00000000 0.00000000 -0.00109631 0.00589595 0.00000000
|
|
65 -0.00000042 0.00000395 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00111293 0.00598533 0.00000000
|
|
67 0.00000000 0.00000000 0.01318374 0.00245142 0.00000000
|
|
68 0.00000342 0.00000037 0.00000000 0.00000000 0.04126040
|
|
69 0.00000000 0.00000000 0.00598533 0.00111293 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.09390727
|
|
56 57 58 59 60
|
|
1 0.00000000 0.00000000 0.00000000 0.00000000 0.33210411
|
|
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.11850001
|
|
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.23920423
|
|
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.04533797
|
|
5 0.00000000 0.00000000 0.00139818 -0.01658470 0.00000000
|
|
6 0.00000000 0.00000000 0.01658470 0.00139818 0.00000000
|
|
7 0.00000000 0.00000000 0.00000000 0.00000000 0.12593927
|
|
8 0.00000000 0.00000000 -0.00300234 0.03561262 0.00000000
|
|
9 0.00000000 0.00000000 -0.03561262 -0.00300234 0.00000000
|
|
10 0.00000000 0.00000000 0.00000000 0.00000000 -0.29059612
|
|
11 0.00000000 0.00000000 0.00080223 -0.00951579 0.00000000
|
|
12 0.00000000 0.00000000 0.00951579 0.00080223 0.00000000
|
|
13 0.00000000 0.00000000 0.00000000 0.00000000 0.07851165
|
|
14 0.00128349 0.00034666 0.00000000 0.00000000 0.14531461
|
|
15 -0.00040029 0.00148204 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 0.00000000 -0.00262850 0.03117828 0.00000000
|
|
17 -0.00128349 -0.00034666 0.00000000 0.00000000 0.14531461
|
|
18 0.00000000 0.00000000 -0.03117828 -0.00262850 0.00000000
|
|
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.26463292
|
|
20 -0.00063953 -0.00017273 0.00000000 0.00000000 -0.05020864
|
|
21 0.00019945 -0.00073847 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00000000 0.00130959 -0.01553383 0.00000000
|
|
23 0.00063953 0.00017273 0.00000000 0.00000000 -0.05020864
|
|
24 0.00000000 0.00000000 0.01553383 0.00130959 0.00000000
|
|
25 0.00000000 0.00000000 0.00000000 0.00000000 0.15576374
|
|
26 0.00000000 0.00000000 0.00094908 -0.01125769 0.00000000
|
|
27 0.00000000 0.00000000 0.00503459 0.00042444 0.00000000
|
|
28 -0.00000345 -0.00000093 0.00000000 0.00000000 0.04268123
|
|
29 0.00000000 0.00000000 0.00042444 -0.00503459 0.00000000
|
|
30 0.00000107 -0.00000398 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 0.00000000 0.00043212 -0.00512563 0.00000000
|
|
32 0.00000000 0.00000000 0.01125769 0.00094908 0.00000000
|
|
33 0.00000345 0.00000093 0.00000000 0.00000000 0.04268123
|
|
34 0.00000000 0.00000000 0.00512563 0.00043212 0.00000000
|
|
35 0.00000000 0.00000000 0.00000000 0.00000000 0.09819793
|
|
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03013051
|
|
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00042838
|
|
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06634998
|
|
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.03124463
|
|
40 0.00000000 0.00000000 -0.00007885 0.00093527 0.00000000
|
|
41 0.00000000 0.00000000 -0.00093527 -0.00007885 0.00000000
|
|
42 0.00000000 0.00000000 0.00000000 0.00000000 0.06937735
|
|
43 0.00000000 0.00000000 0.00017831 -0.00211507 0.00000000
|
|
44 0.00000000 0.00000000 0.00211507 0.00017831 0.00000000
|
|
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.17397353
|
|
46 0.00000000 0.00000000 -0.00004801 0.00056948 0.00000000
|
|
47 0.00000000 0.00000000 -0.00056948 -0.00004801 0.00000000
|
|
48 0.00000000 0.00000000 0.00000000 0.00000000 0.04694883
|
|
49 -1.02284843 -0.27626398 0.00000000 0.00000000 -0.59794442
|
|
50 0.31900216 -1.18108364 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00000000 -0.10274126 1.21867981 0.00000000
|
|
52 1.02284843 0.27626398 0.00000000 0.00000000 -0.59794442
|
|
53 0.00000000 0.00000000 -1.21867981 -0.10274126 0.00000000
|
|
54 0.00000000 0.00000000 0.00000000 0.00000000 1.19123340
|
|
55 0.49608315 0.13398848 0.00000000 0.00000000 0.28382353
|
|
56 -0.15471657 0.57282748 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 0.00000000 0.04983317 -0.59110305 0.00000000
|
|
58 -0.49608315 -0.13398848 0.00000000 0.00000000 0.28382353
|
|
59 0.00000000 0.00000000 0.59110305 0.04983317 0.00000000
|
|
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.58938072
|
|
61 0.00000000 0.00000000 -0.00005794 0.00068723 0.00000000
|
|
62 0.00000000 0.00000000 -0.00030734 -0.00002591 0.00000000
|
|
63 0.00000852 0.00000230 0.00000000 0.00000000 0.02679405
|
|
64 0.00000000 0.00000000 -0.00002591 0.00030734 0.00000000
|
|
65 -0.00000266 0.00000984 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 0.00000000 -0.00002678 0.00031768 0.00000000
|
|
67 0.00000000 0.00000000 -0.00068723 -0.00005794 0.00000000
|
|
68 -0.00000852 -0.00000230 0.00000000 0.00000000 0.02679405
|
|
69 0.00000000 0.00000000 -0.00031768 -0.00002678 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 0.06295364
|
|
61 62 63 64 65
|
|
1 13.98578265 0.00000000 0.00000000 -4.77123579 -1.74409151
|
|
2 -3.18510560 0.00000000 0.00000000 0.99611948 0.35420771
|
|
3 -9.22847346 0.00000000 0.00000000 3.26777866 1.18069683
|
|
4 -3.70519224 0.00000000 0.00000000 1.20823139 0.43558464
|
|
5 0.00000000 -0.12939332 1.33593116 0.00000000 0.00000000
|
|
6 0.00000000 -1.33593116 -0.12939332 0.00000000 0.00000000
|
|
7 -0.14190933 0.00000000 0.00000000 -0.84549206 0.83943332
|
|
8 0.00000000 0.85590059 -8.83681050 0.00000000 0.00000000
|
|
9 0.00000000 8.83681050 0.85590059 -0.00000000 0.00000000
|
|
10 1.04397138 0.00000000 0.00000000 5.61400868 -5.48372107
|
|
11 0.00000000 -0.06319931 0.65250603 0.00000000 0.00000000
|
|
12 0.00000000 -0.65250603 -0.06319931 0.00000000 0.00000000
|
|
13 -0.06602532 0.00000000 0.00000000 -0.41897047 0.39640564
|
|
14 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00010689 0.00110357 0.00000000 0.00000000
|
|
17 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
|
18 0.00000000 -0.00110357 -0.00010689 0.00000000 0.00000000
|
|
19 -0.55652762 0.00000000 0.00000000 0.19856531 0.08301345
|
|
20 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00008796 -0.00090820 0.00000000 0.00000000
|
|
23 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
|
24 0.00000000 0.00090820 0.00008796 0.00000000 0.00000000
|
|
25 0.91745014 0.00000000 0.00000000 -0.32644148 -0.12110802
|
|
26 0.00000000 -0.48004057 4.95621528 0.00000000 0.00000000
|
|
27 0.00000000 -2.21648685 -0.21468067 0.00000000 0.00000000
|
|
28 -0.26908771 0.00000000 0.00000000 -1.41136738 1.37231821
|
|
29 0.00000000 -0.21468067 2.21648685 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.21465856 2.21625852 0.00000000 0.00000000
|
|
32 0.00000000 -4.95621528 -0.48004057 0.00000000 0.00000000
|
|
33 -0.26908771 0.00000000 0.00000000 -1.41136738 1.37231821
|
|
34 0.00000000 -2.21625852 -0.21465856 0.00000000 0.00000000
|
|
35 -0.59803786 0.00000000 0.00000000 -3.14897544 3.07095258
|
|
36 4.92904843 0.00000000 0.00000000 9.11361581 10.66395180
|
|
37 -1.19476537 0.00000000 0.00000000 -2.03682355 -2.37251244
|
|
38 -3.16265124 0.00000000 0.00000000 -6.04332181 -7.07832869
|
|
39 -1.35038355 0.00000000 0.00000000 -2.36888767 -2.82385604
|
|
40 0.00000000 -0.02391656 0.24692829 0.00000000 0.00000000
|
|
41 0.00000000 -0.24692829 -0.02391656 0.00000000 0.00000000
|
|
42 0.09379007 0.00000000 0.00000000 0.39927974 -0.38827885
|
|
43 0.00000000 0.16799394 -1.73446615 0.00000000 0.00000000
|
|
44 0.00000000 1.73446615 0.16799394 0.00000000 0.00000000
|
|
45 -0.76813344 0.00000000 0.00000000 -2.89216778 2.76149298
|
|
46 0.00000000 -0.01135609 0.11724678 0.00000000 0.00000000
|
|
47 0.00000000 -0.11724678 -0.01135609 0.00000000 0.00000000
|
|
48 0.05293526 0.00000000 0.00000000 0.16704609 -0.17585360
|
|
49 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00062238 -0.00642585 0.00000000 0.00000000
|
|
52 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
|
53 0.00000000 0.00642585 0.00062238 0.00000000 0.00000000
|
|
54 -0.18749962 0.00000000 0.00000000 -0.39001117 -0.41186912
|
|
55 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00050617 0.00522595 0.00000000 0.00000000
|
|
58 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
|
59 0.00000000 -0.00522595 -0.00050617 0.00000000 0.00000000
|
|
60 0.31102497 0.00000000 0.00000000 0.61138498 0.68646745
|
|
61 0.00000000 -0.09543833 0.98536027 0.00000000 0.00000000
|
|
62 0.00000000 -0.44066651 -0.04268132 0.00000000 0.00000000
|
|
63 0.20269875 0.00000000 0.00000000 0.74294444 -0.70669059
|
|
64 0.00000000 -0.04268132 0.44066651 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.04255728 0.43938582 0.00000000 0.00000000
|
|
67 0.00000000 -0.98536027 -0.09543833 0.00000000 0.00000000
|
|
68 0.20269875 0.00000000 0.00000000 0.74294444 -0.70669059
|
|
69 0.00000000 -0.43938582 -0.04255728 0.00000000 0.00000000
|
|
70 0.44495323 0.00000000 0.00000000 1.65572398 -1.57232542
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.36488147 54.38597233 54.02555746
|
|
2 0.00000000 0.00000000 0.09820562 -26.41536439 -26.11549912
|
|
3 0.00000000 0.00000000 0.17672225 -31.95717212 -32.00186951
|
|
4 0.00000000 0.00000000 0.17819555 -15.35120394 -15.08495808
|
|
5 -0.08364586 0.29851107 0.00000000 0.00000000 0.00000000
|
|
6 0.29851107 0.08364586 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 0.86019904 0.06448738 -0.00782210
|
|
8 0.52770862 -1.88325964 0.00000000 0.00000000 0.00000000
|
|
9 -1.88325964 -0.52770862 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 -5.10087068 -0.23590410 0.02350632
|
|
11 -0.04208317 0.15018429 0.00000000 0.00000000 0.00000000
|
|
12 0.15018429 0.04208317 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 0.46842259 0.02523430 0.02220526
|
|
14 0.00000000 0.00000000 0.03442929 3.53910706 3.48529199
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00167554 -0.00597959 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 0.03442929 3.53910706 3.48529199
|
|
18 -0.00597959 -0.00167554 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 -0.02804619 3.52712966 3.49392433
|
|
20 0.00000000 0.00000000 -0.03978840 3.25755430 3.30199157
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00138904 0.00495715 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.03978840 3.25755430 3.30199157
|
|
24 0.00495715 0.00138904 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 0.01427761 3.27181271 3.29398901
|
|
26 -0.29248165 1.04379364 0.00000000 0.00000000 0.00000000
|
|
27 0.46679871 0.13080177 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 1.23847042 0.04568477 -0.00333173
|
|
29 -0.13080177 0.46679871 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.13114684 0.46803016 0.00000000 0.00000000 0.00000000
|
|
32 1.04379364 0.29248165 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 1.23847042 0.04568477 -0.00333173
|
|
34 0.46803016 0.13114684 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 2.78276088 0.10975374 -0.01459630
|
|
36 0.00000000 0.00000000 -0.17132436 53.06152300 -55.33037372
|
|
37 0.00000000 0.00000000 0.00951414 -25.77452525 26.74857074
|
|
38 0.00000000 0.00000000 0.19883556 -31.17193457 32.76781692
|
|
39 0.00000000 0.00000000 -0.03407877 -14.98149956 15.45343224
|
|
40 0.36063575 -1.28701851 0.00000000 0.00000000 0.00000000
|
|
41 -1.28701851 -0.36063575 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 1.34389304 -0.06469746 -0.00625900
|
|
43 -2.39258852 8.53854811 0.00000000 0.00000000 0.00000000
|
|
44 8.53854811 2.39258852 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 -8.42990625 0.23656632 0.01778750
|
|
46 0.17767892 -0.63409150 0.00000000 0.00000000 0.00000000
|
|
47 -0.63409150 -0.17767892 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 0.69787735 -0.02471158 0.02280903
|
|
49 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00041209 -0.00147065 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 -0.00556805 3.45348009 -3.56997323
|
|
53 -0.00147065 -0.00041209 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 0.04214650 3.44128059 -3.57832427
|
|
55 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00033772 0.00120525 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.00551578 3.17625995 -3.37978662
|
|
59 0.00120525 0.00033772 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 -0.04638081 3.19071552 -3.37212738
|
|
61 1.34132738 -4.78686086 0.00000000 0.00000000 0.00000000
|
|
62 -2.14074926 -0.59985984 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
|
|
64 0.59985984 -2.14074926 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.59994199 -2.14104244 0.00000000 0.00000000 0.00000000
|
|
67 -4.78686086 -1.34132738 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 2.08097635 -0.04578669 -0.00222515
|
|
69 -2.14104244 -0.59994199 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 4.66300234 -0.11015156 -0.01193366
|
|
|
|
-----------------------------------------
|
|
UHF spin-down orbital coefficients
|
|
-----------------------------------------
|
|
1 2 3 4 5
|
|
1 0.01044511 0.72681199 0.08013343 0.05265842 0.16366731
|
|
2 -0.00091738 0.01955952 0.00567562 -0.35882504 0.10435702
|
|
3 -0.00472241 -0.77123172 -0.05477428 2.96286570 -0.91243561
|
|
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6 7 8 9 10
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11 12 13 14 15
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41 0.00000000 0.00000000 0.00000000 1.91056886 -1.01815584
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43 0.00000000 0.00000000 0.00000000 3.86525879 7.25315598
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44 0.00000000 0.00000000 0.00000000 -7.25315598 3.86525879
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45 -0.17345871 -0.37662639 -6.53957759 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 -0.73479723 -1.37884659
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49 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00000000 -0.00097294 -0.00182572
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52 0.05923031 -0.01123484 -0.00671022 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00627742 0.01177957
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58 0.96729942 -0.18127035 0.03624310 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 -0.01177957 0.00627742
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60 0.94770712 -0.21026053 -0.11754540 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 -1.50492157 -2.82398449
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62 0.00000000 0.00000000 0.00000000 1.26292426 -0.67302139
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63 0.03085158 0.06538536 1.13816073 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.67302139 -1.26292426
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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 -0.67312534 -1.26311932
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67 0.00000000 0.00000000 0.00000000 2.82398449 -1.50492157
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68 0.03085158 0.06538536 1.13816073 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 1.26311932 -0.67312534
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70 0.07027170 0.14968170 2.54812663 0.00000000 0.00000000
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16 17 18 19 20
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2 0.00000000 0.00000000 0.07144220 0.00000000 0.00000000
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9 8.14213798 1.60574584 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.00000000 0.15359816 -0.00224133 0.00000048
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26 -0.62722079 3.18040258 0.00000000 0.00000000 0.00000000
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29 -0.28050166 1.42231927 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000283
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31 -0.28045162 1.42206550 0.00000000 0.00000000 0.00000000
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32 -3.18040258 -0.62722079 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 1.03688776 0.00000245 -0.00000000
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34 -1.42206550 -0.28045162 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 2.31386823 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.03237094 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.03610572 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.12698141 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.17328600 0.00000000 0.00000000
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40 0.11920369 -0.60443744 0.00000000 0.00000000 0.00000000
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43 -0.45428322 2.30350069 0.00000000 0.00000000 0.00000000
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44 -2.30350069 -0.45428322 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -4.54148199 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.97788255 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.04007918 0.12725752 -0.00002751
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50 0.00000000 0.00000000 0.00000000 -0.00003177 -0.14694432
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51 -0.00217912 0.01104951 0.00000000 0.00000000 0.00000000
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53 -0.01104951 -0.00217912 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.07568768 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.28090030 -0.93424629 0.00020196
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56 0.00000000 0.00000000 0.00000000 0.00023321 1.07877469
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57 0.01458612 -0.07396075 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.28090030 0.93424629 -0.00020196
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59 0.07396075 0.01458612 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.52484781 0.00000000 0.00000000
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61 0.17568477 -0.89083190 0.00000000 0.00000000 0.00000000
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62 0.39839214 0.07856862 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.78726236 -0.00000791 0.00000000
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64 0.07856862 -0.39839214 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000914
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|
|
66 0.00000000 0.00000000 0.00125356 -0.00498872 0.00000000
|
|
67 0.00000000 0.00000000 0.01095700 0.00275327 0.00000000
|
|
68 -0.00000249 0.00000256 0.00000000 0.00000000 -0.04268123
|
|
69 0.00000000 0.00000000 0.00498872 0.00125356 0.00000000
|
|
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.09819793
|
|
61 62 63 64 65
|
|
1 4.92904843 0.00000000 0.00000000 9.11361581 10.66395180
|
|
2 -1.19476537 -0.00000000 0.00000000 -2.03682355 -2.37251244
|
|
3 -3.16265124 -0.00000000 0.00000000 -6.04332181 -7.07832869
|
|
4 -1.35038355 -0.00000000 0.00000000 -2.36888767 -2.82385604
|
|
5 0.00000000 -0.08980850 -0.23125747 0.00000000 0.00000000
|
|
6 0.00000000 0.23125747 -0.08980850 0.00000000 0.00000000
|
|
7 -0.09379007 0.00000000 0.00000000 -0.39927974 0.38827885
|
|
8 0.00000000 0.63083009 1.62439163 0.00000000 0.00000000
|
|
9 0.00000000 -1.62439163 0.63083009 0.00000000 0.00000000
|
|
10 0.76813344 0.00000000 0.00000000 2.89216778 -2.76149298
|
|
11 0.00000000 -0.04264298 -0.10980594 0.00000000 0.00000000
|
|
12 0.00000000 0.10980594 -0.04264298 0.00000000 0.00000000
|
|
13 -0.05293526 0.00000000 0.00000000 -0.16704609 0.17585360
|
|
14 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00000000 -0.00233710 -0.00601805 0.00000000 0.00000000
|
|
17 -0.16238583 0.00000000 0.00000000 -0.35895554 -0.44422677
|
|
18 0.00000000 0.00601805 -0.00233710 0.00000000 0.00000000
|
|
19 -0.18749962 0.00000000 0.00000000 -0.39001117 -0.41186912
|
|
20 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 0.00000000 0.00190069 0.00489429 0.00000000 0.00000000
|
|
23 0.29380227 0.00000000 0.00000000 0.58388373 0.71292108
|
|
24 0.00000000 -0.00489429 0.00190069 0.00000000 0.00000000
|
|
25 0.31102497 0.00000000 0.00000000 0.61138498 0.68646745
|
|
26 0.00000000 -0.35837823 -0.92282630 0.00000000 0.00000000
|
|
27 0.00000000 0.41270047 -0.16027162 0.00000000 0.00000000
|
|
28 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
|
|
29 0.00000000 -0.16027162 -0.41270047 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 0.00000000 -0.15980583 -0.41150105 0.00000000 0.00000000
|
|
32 0.00000000 0.92282630 -0.35837823 0.00000000 0.00000000
|
|
33 -0.20269875 0.00000000 0.00000000 -0.74294444 0.70669059
|
|
34 0.00000000 0.41150105 -0.15980583 0.00000000 0.00000000
|
|
35 -0.44495323 0.00000000 0.00000000 -1.65572398 1.57232542
|
|
36 13.98578265 -0.00000000 0.00000000 -4.77123579 -1.74409151
|
|
37 -3.18510560 0.00000000 0.00000000 0.99611948 0.35420771
|
|
38 -9.22847346 0.00000000 0.00000000 3.26777866 1.18069683
|
|
39 -3.70519224 0.00000000 0.00000000 1.20823139 0.43558464
|
|
40 0.00000000 -0.48588183 -1.25114889 0.00000000 0.00000000
|
|
41 0.00000000 1.25114889 -0.48588183 0.00000000 0.00000000
|
|
42 0.14190933 0.00000000 0.00000000 0.84549206 -0.83943332
|
|
43 0.00000000 3.21397221 8.27599953 -0.00000000 0.00000000
|
|
44 0.00000000 -8.27599953 3.21397221 0.00000000 0.00000000
|
|
45 -1.04397138 -0.00000000 0.00000000 -5.61400867 5.48372107
|
|
46 0.00000000 -0.23731823 -0.61109600 0.00000000 0.00000000
|
|
47 0.00000000 0.61109600 -0.23731823 0.00000000 0.00000000
|
|
48 0.06602532 0.00000000 0.00000000 0.41897047 -0.39640564
|
|
49 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00000000 0.00040137 0.00103353 0.00000000 0.00000000
|
|
52 -0.54290471 0.00000000 0.00000000 0.21829294 0.08507655
|
|
53 0.00000000 -0.00103353 0.00040137 0.00000000 0.00000000
|
|
54 -0.55652762 0.00000000 0.00000000 0.19856531 0.08301345
|
|
55 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 0.00000000 -0.00033031 -0.00085056 0.00000000 0.00000000
|
|
58 0.90698993 0.00000000 0.00000000 -0.34057914 -0.12018069
|
|
59 0.00000000 0.00085056 -0.00033031 0.00000000 0.00000000
|
|
60 0.91745014 0.00000000 0.00000000 -0.32644148 -0.12110802
|
|
61 0.00000000 -1.80258909 -4.64167873 0.00000000 0.00000000
|
|
62 0.00000000 2.07582183 -0.80614235 -0.00000000 0.00000000
|
|
63 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
|
|
64 0.00000000 -0.80614235 -2.07582183 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.00000000 -0.80605930 -2.07560799 0.00000000 0.00000000
|
|
67 0.00000000 4.64167873 -1.80258909 -0.00000000 -0.00000000
|
|
68 0.26908771 0.00000000 0.00000000 1.41136738 -1.37231821
|
|
69 0.00000000 2.07560799 -0.80605930 -0.00000000 0.00000000
|
|
70 0.59803786 0.00000000 0.00000000 3.14897544 -3.07095258
|
|
66 67 68 69 70
|
|
1 0.00000000 0.00000000 -0.17132436 53.06152300 55.33037373
|
|
2 0.00000000 0.00000000 0.00951414 -25.77452525 -26.74857074
|
|
3 0.00000000 0.00000000 0.19883556 -31.17193457 -32.76781692
|
|
4 0.00000000 0.00000000 -0.03407877 -14.98149955 -15.45343224
|
|
5 -0.24221100 1.31446134 0.00000000 0.00000000 0.00000000
|
|
6 -1.31446134 -0.24221100 0.00000000 0.00000000 0.00000000
|
|
7 0.00000000 0.00000000 -1.34389304 0.06469746 -0.00625900
|
|
8 1.60691575 -8.72061382 0.00000000 0.00000000 0.00000000
|
|
9 8.72061382 1.60691575 0.00000000 0.00000000 0.00000000
|
|
10 0.00000000 0.00000000 8.42990625 -0.23656632 0.01778750
|
|
11 -0.11933312 0.64761210 0.00000000 0.00000000 0.00000000
|
|
12 -0.64761210 -0.11933312 0.00000000 0.00000000 0.00000000
|
|
13 0.00000000 0.00000000 -0.69787735 0.02471158 0.02280903
|
|
14 0.00000000 0.00000000 -0.00556805 3.45348009 3.56997323
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
16 0.00027677 -0.00150200 0.00000000 0.00000000 0.00000000
|
|
17 0.00000000 0.00000000 -0.00556805 3.45348009 3.56997323
|
|
18 0.00150200 0.00027677 0.00000000 0.00000000 0.00000000
|
|
19 0.00000000 0.00000000 0.04214650 3.44128059 3.57832427
|
|
20 0.00000000 0.00000000 -0.00551578 3.17625995 3.37978662
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
22 -0.00022682 0.00123095 0.00000000 0.00000000 0.00000000
|
|
23 0.00000000 0.00000000 -0.00551578 3.17625995 3.37978662
|
|
24 -0.00123095 -0.00022682 0.00000000 0.00000000 0.00000000
|
|
25 0.00000000 0.00000000 -0.04638081 3.19071552 3.37212738
|
|
26 -0.90086535 4.88893011 0.00000000 0.00000000 0.00000000
|
|
27 -2.18639601 -0.40287923 0.00000000 0.00000000 0.00000000
|
|
28 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
|
|
29 -0.40287923 2.18639601 0.00000000 0.00000000 0.00000000
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
31 -0.40293441 2.18669545 0.00000000 0.00000000 0.00000000
|
|
32 -4.88893011 -0.90086535 0.00000000 0.00000000 0.00000000
|
|
33 0.00000000 0.00000000 -2.08097635 0.04578669 -0.00222515
|
|
34 -2.18669545 -0.40293441 0.00000000 0.00000000 0.00000000
|
|
35 0.00000000 0.00000000 -4.66300234 0.11015156 -0.01193366
|
|
36 0.00000000 0.00000000 -0.36488147 54.38597233 -54.02555745
|
|
37 0.00000000 0.00000000 0.09820562 -26.41536439 26.11549912
|
|
38 0.00000000 0.00000000 0.17672225 -31.95717212 32.00186951
|
|
39 0.00000000 0.00000000 0.17819555 -15.35120395 15.08495808
|
|
40 0.05617842 -0.30487616 0.00000000 0.00000000 0.00000000
|
|
41 0.30487616 0.05617842 0.00000000 0.00000000 0.00000000
|
|
42 0.00000000 0.00000000 -0.86019904 -0.06448738 -0.00782210
|
|
43 -0.35442086 1.92341600 0.00000000 0.00000000 0.00000000
|
|
44 -1.92341600 -0.35442086 0.00000000 0.00000000 0.00000000
|
|
45 0.00000000 0.00000000 5.10087068 0.23590410 0.02350632
|
|
46 0.02826400 -0.15338664 0.00000000 0.00000000 0.00000000
|
|
47 0.15338664 0.02826400 0.00000000 0.00000000 0.00000000
|
|
48 0.00000000 0.00000000 -0.46842259 -0.02523430 0.02220526
|
|
49 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
51 0.00112533 -0.00610709 0.00000000 0.00000000 0.00000000
|
|
52 0.00000000 0.00000000 0.03442929 3.53910706 -3.48529199
|
|
53 0.00610709 0.00112533 0.00000000 0.00000000 0.00000000
|
|
54 0.00000000 0.00000000 -0.02804619 3.52712966 -3.49392433
|
|
55 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
57 -0.00093291 0.00506285 0.00000000 0.00000000 0.00000000
|
|
58 0.00000000 0.00000000 -0.03978840 3.25755430 -3.30199157
|
|
59 -0.00506285 -0.00093291 0.00000000 0.00000000 0.00000000
|
|
60 0.00000000 0.00000000 0.01427761 3.27181271 -3.29398901
|
|
61 0.19643719 -1.06605023 0.00000000 0.00000000 0.00000000
|
|
62 0.47675216 0.08784938 0.00000000 0.00000000 0.00000000
|
|
63 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
|
|
64 0.08784938 -0.47675216 0.00000000 0.00000000 0.00000000
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|
66 0.08808114 -0.47800987 0.00000000 0.00000000 0.00000000
|
|
67 1.06605023 0.19643719 0.00000000 0.00000000 0.00000000
|
|
68 0.00000000 0.00000000 -1.23847042 -0.04568477 -0.00333173
|
|
69 0.47800987 0.08808114 0.00000000 0.00000000 0.00000000
|
|
70 0.00000000 0.00000000 -2.78276088 -0.10975374 -0.01459630
|
|
|
|
---------------------------------------
|
|
UHF spin-up orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49991945
|
|
2 0.04759671
|
|
3 0.25228924
|
|
4 0.35713406
|
|
5 0.43380020
|
|
6 0.47495790
|
|
7 0.47495790
|
|
8 0.54799975
|
|
9 0.54799975
|
|
10 0.65210239
|
|
11 1.12034327
|
|
12 1.22452518
|
|
13 1.78815802
|
|
14 1.81980906
|
|
15 1.81980906
|
|
16 1.90004442
|
|
17 1.90004442
|
|
18 1.96244551
|
|
19 2.06808633
|
|
20 2.06808633
|
|
21 2.06898866
|
|
22 2.06898866
|
|
23 2.09352619
|
|
24 2.11283187
|
|
25 2.11283187
|
|
26 2.11352813
|
|
27 2.11352813
|
|
28 2.18446478
|
|
29 3.04599051
|
|
30 3.14769468
|
|
31 4.42455383
|
|
32 4.42476568
|
|
33 4.42476568
|
|
34 4.48669678
|
|
35 4.48669678
|
|
36 4.59867518
|
|
37 6.05490326
|
|
38 6.05490326
|
|
39 6.05490426
|
|
40 6.05490426
|
|
41 6.05492687
|
|
42 6.05492687
|
|
43 6.05588748
|
|
44 6.08657934
|
|
45 6.08657934
|
|
46 6.08658151
|
|
47 6.08658151
|
|
48 6.08659611
|
|
49 6.08659611
|
|
50 6.08753088
|
|
51 8.12070231
|
|
52 8.12070231
|
|
53 8.12078285
|
|
54 8.12078285
|
|
55 8.12583092
|
|
56 8.16480961
|
|
57 8.16480961
|
|
58 8.16493669
|
|
59 8.16493669
|
|
60 8.17454311
|
|
61 9.63211885
|
|
62 9.69855668
|
|
63 9.69855668
|
|
64 9.70345853
|
|
65 9.71681171
|
|
66 9.74546250
|
|
67 9.74546250
|
|
68 9.79101528
|
|
69 22.20190245
|
|
70 22.69479561
|
|
|
|
---------------------------------------
|
|
UHF spin-down orbital energies
|
|
---------------------------------------
|
|
1
|
|
1 -0.49991945
|
|
2 0.04759671
|
|
3 0.25228924
|
|
4 0.35713406
|
|
5 0.43380020
|
|
6 0.47495790
|
|
7 0.47495790
|
|
8 0.54799975
|
|
9 0.54799975
|
|
10 0.65210239
|
|
11 1.12034327
|
|
12 1.22452518
|
|
13 1.78815802
|
|
14 1.81980906
|
|
15 1.81980906
|
|
16 1.90004442
|
|
17 1.90004442
|
|
18 1.96244551
|
|
19 2.06808633
|
|
20 2.06808633
|
|
21 2.06898866
|
|
22 2.06898866
|
|
23 2.09352619
|
|
24 2.11283187
|
|
25 2.11283187
|
|
26 2.11352813
|
|
27 2.11352813
|
|
28 2.18446478
|
|
29 3.04599051
|
|
30 3.14769468
|
|
31 4.42455383
|
|
32 4.42476568
|
|
33 4.42476568
|
|
34 4.48669678
|
|
35 4.48669678
|
|
36 4.59867518
|
|
37 6.05490326
|
|
38 6.05490326
|
|
39 6.05490426
|
|
40 6.05490426
|
|
41 6.05492687
|
|
42 6.05492687
|
|
43 6.05588748
|
|
44 6.08657934
|
|
45 6.08657934
|
|
46 6.08658151
|
|
47 6.08658151
|
|
48 6.08659611
|
|
49 6.08659611
|
|
50 6.08753088
|
|
51 8.12070231
|
|
52 8.12070231
|
|
53 8.12078285
|
|
54 8.12078285
|
|
55 8.12583092
|
|
56 8.16480961
|
|
57 8.16480961
|
|
58 8.16493669
|
|
59 8.16493669
|
|
60 8.17454311
|
|
61 9.63211885
|
|
62 9.69855668
|
|
63 9.69855668
|
|
64 9.70345853
|
|
65 9.71681171
|
|
66 9.74546250
|
|
67 9.74546250
|
|
68 9.79101528
|
|
69 22.20190245
|
|
70 22.69479561
|
|
|
|
Total CPU time for UHF = 1.448 seconds
|
|
|
|
|
|
AO to MO transformation... Please be patient
|
|
|
|
Total CPU time for AO to MO transformation = 15.195 seconds
|
|
|
|
|
|
************************************************
|
|
| Configuration Interaction Singles |
|
|
************************************************
|
|
|
|
|
|
-------------------------------------------------------------
|
|
UCIS calculation: spin-conserved manifold
|
|
-------------------------------------------------------------
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|
-------------------------------------------------------------
|
|
| 1 | 0.370546 | 10.083059 |
|
|
| 2 | 0.371498 | 10.108969 |
|
|
| 3 | 0.476580 | 12.968399 |
|
|
| 4 | 0.479683 | 13.052847 |
|
|
| 5 | 0.583831 | 15.886845 |
|
|
| 6 | 0.594056 | 16.165079 |
|
|
| 7 | 0.594056 | 16.165079 |
|
|
| 8 | 0.599066 | 16.301407 |
|
|
| 9 | 0.603329 | 16.417421 |
|
|
| 10 | 0.603329 | 16.417421 |
|
|
| 11 | 0.712109 | 19.377483 |
|
|
| 12 | 0.713079 | 19.403879 |
|
|
| 13 | 0.879910 | 23.943570 |
|
|
| 14 | 0.879910 | 23.943570 |
|
|
| 15 | 0.880281 | 23.953666 |
|
|
| 16 | 0.880281 | 23.953666 |
|
|
| 17 | 0.921107 | 25.064601 |
|
|
| 18 | 0.923824 | 25.138538 |
|
|
| 19 | 1.222526 | 33.266614 |
|
|
| 20 | 1.222951 | 33.278204 |
|
|
-------------------------------------------------------------
|
|
|
|
---------------------------------------------------------------
|
|
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 0.572169 0.327377 0.081080
|
|
3 -0.000000 -0.000000 0.376314 0.141612 0.044993
|
|
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
5 -0.000000 0.000000 1.153298 1.330095 0.517700
|
|
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 -0.973658 -0.916950 0.000000 1.788808 0.719493
|
|
10 -0.916950 0.973658 -0.000000 1.788808 0.719493
|
|
11 -0.000000 -0.000000 -0.173830 0.030217 0.014345
|
|
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
|
13 0.001835 0.001646 0.000000 0.000006 0.000004
|
|
14 -0.001646 0.001835 -0.000000 0.000006 0.000004
|
|
15 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
16 -0.000000 0.000000 0.000000 0.000000 0.000000
|
|
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
18 0.000000 -0.000000 -0.197179 0.038880 0.023945
|
|
19 0.000000 -0.000000 -0.000381 0.000000 0.000000
|
|
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
|
---------------------------------------------------------------
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 1: 10.083059 eV f = 0.0000 <S**2> = 0.2573
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.690640
|
|
1A -> 3A = -0.123493
|
|
1B -> 2B = 0.690640
|
|
1B -> 3B = -0.123493
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 2: 10.108969 eV f = 0.0811 <S**2> = 0.2782
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.692415
|
|
1A -> 5A = 0.105993
|
|
1B -> 2B = -0.692415
|
|
1B -> 5B = 0.105993
|
|
|
|
-------------------------------------------------------------
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Excitation n. 3: 12.968399 eV f = 0.0450 <S**2> = 0.9678
|
|
-------------------------------------------------------------
|
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1A -> 3A = 0.692479
|
|
1B -> 3B = -0.692479
|
|
|
|
-------------------------------------------------------------
|
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Excitation n. 4: 13.052847 eV f = 0.0000 <S**2> = 0.9689
|
|
-------------------------------------------------------------
|
|
1A -> 2A = -0.115136
|
|
1A -> 3A = 0.690497
|
|
1B -> 2B = 0.115136
|
|
1B -> 3B = 0.690497
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 5: 15.886845 eV f = 0.5177 <S**2> = 0.9275
|
|
-------------------------------------------------------------
|
|
1A -> 2A = 0.107819
|
|
1A -> 4A = 0.339254
|
|
1A -> 5A = 0.567722
|
|
1A -> 10A = -0.207596
|
|
1B -> 2B = 0.107819
|
|
1B -> 4B = 0.339254
|
|
1B -> 5B = 0.567722
|
|
1B -> 10B = 0.207596
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 6: 16.165079 eV f = 0.0000 <S**2> = 1.0072
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.669339
|
|
1A -> 7A = 0.194784
|
|
1B -> 6B = -0.673406
|
|
1B -> 7B = 0.180222
|
|
1B -> 8B = -0.109607
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 7: 16.165079 eV f = 0.0000 <S**2> = 1.0072
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.194784
|
|
1A -> 7A = 0.669339
|
|
1B -> 6B = 0.180222
|
|
1B -> 7B = 0.673406
|
|
1B -> 9B = -0.109607
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 8: 16.301407 eV f = 0.0000 <S**2> = 0.8805
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.358786
|
|
1A -> 5A = -0.561989
|
|
1A -> 10A = 0.209442
|
|
1B -> 4B = 0.358786
|
|
1B -> 5B = 0.561989
|
|
1B -> 10B = 0.209442
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 9: 16.417421 eV f = 0.7195 <S**2> = 0.9946
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.591465
|
|
1A -> 7A = -0.365776
|
|
1A -> 9A = -0.100849
|
|
1B -> 6B = -0.599258
|
|
1B -> 7B = 0.352863
|
|
1B -> 8B = -0.107157
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 10: 16.417421 eV f = 0.7195 <S**2> = 0.9946
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.365776
|
|
1A -> 7A = -0.591465
|
|
1A -> 8A = -0.100849
|
|
1B -> 6B = 0.352863
|
|
1B -> 7B = 0.599258
|
|
1B -> 9B = -0.107157
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 11: 19.377483 eV f = 0.0143 <S**2> = 0.8852
|
|
-------------------------------------------------------------
|
|
1A -> 4A = 0.616411
|
|
1A -> 5A = -0.339413
|
|
1B -> 4B = 0.616411
|
|
1B -> 5B = -0.339413
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 12: 19.403879 eV f = 0.0000 <S**2> = 0.8836
|
|
-------------------------------------------------------------
|
|
1A -> 4A = -0.605235
|
|
1A -> 5A = 0.358467
|
|
1B -> 4B = 0.605235
|
|
1B -> 5B = -0.358467
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 13: 23.943570 eV f = 0.0000 <S**2> = 1.0053
|
|
-------------------------------------------------------------
|
|
1A -> 6A = 0.103222
|
|
1A -> 8A = 0.383145
|
|
1A -> 9A = -0.581294
|
|
1B -> 6B = 0.104658
|
|
1B -> 8B = -0.599217
|
|
1B -> 9B = -0.354459
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 14: 23.943570 eV f = 0.0000 <S**2> = 1.0053
|
|
-------------------------------------------------------------
|
|
1A -> 7A = -0.103222
|
|
1A -> 8A = 0.581294
|
|
1A -> 9A = 0.383145
|
|
1B -> 7B = 0.104658
|
|
1B -> 8B = -0.354459
|
|
1B -> 9B = 0.599217
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 15: 23.953666 eV f = 0.0000 <S**2> = 0.9929
|
|
-------------------------------------------------------------
|
|
1A -> 6A = -0.109344
|
|
1A -> 8A = -0.545879
|
|
1A -> 9A = 0.434851
|
|
1B -> 6B = 0.109956
|
|
1B -> 8B = -0.681270
|
|
1B -> 9B = -0.151492
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 16: 23.953666 eV f = 0.0000 <S**2> = 0.9929
|
|
-------------------------------------------------------------
|
|
1A -> 7A = 0.109344
|
|
1A -> 8A = -0.434851
|
|
1A -> 9A = -0.545879
|
|
1B -> 7B = 0.109956
|
|
1B -> 8B = -0.151492
|
|
1B -> 9B = 0.681270
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 17: 25.064601 eV f = 0.0000 <S**2> = 1.0293
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.204717
|
|
1A -> 10A = 0.671180
|
|
1B -> 5B = -0.204717
|
|
1B -> 10B = 0.671180
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 18: 25.138538 eV f = 0.0239 <S**2> = 0.9549
|
|
-------------------------------------------------------------
|
|
1A -> 5A = 0.202288
|
|
1A -> 10A = 0.672168
|
|
1B -> 5B = 0.202288
|
|
1B -> 10B = -0.672168
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 19: 33.266614 eV f = 0.0000 <S**2> = 1.0075
|
|
-------------------------------------------------------------
|
|
1A -> 11A = 0.695129
|
|
1A -> 12A = -0.108067
|
|
1B -> 11B = -0.695129
|
|
1B -> 12B = 0.108067
|
|
|
|
-------------------------------------------------------------
|
|
Excitation n. 20: 33.278204 eV f = 0.0000 <S**2> = 0.9933
|
|
-------------------------------------------------------------
|
|
1A -> 11A = -0.694352
|
|
1A -> 12A = 0.112917
|
|
1B -> 11B = -0.694352
|
|
1B -> 12B = 0.112917
|
|
|
|
Thomas-Reiche-Kuhn sum rule = 2.121057
|
|
|
|
Total CPU time for CIS = 0.006 seconds
|
|
|
|
Total CPU time for QuAcK = 17.651 seconds
|
|
|