2707 lines
198 KiB
Plaintext
2707 lines
198 KiB
Plaintext
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210 significant shell pairs computed in 0.000130 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.653831 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 1.2283219815
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------------------
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Nuclear repulsion energy = 0.8141187857
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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 = 1.225 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 | -1.0572565840 | -0.8225640073 | 1.000000 |
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| 2 | -1.1226986085 | -0.7159878084 | 0.030087 |
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| 3 | -1.1261292029 | -0.6974672662 | 0.013385 |
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| 4 | -1.1269166746 | -0.6938995196 | 0.008208 |
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| 5 | -1.1272348726 | -0.6931039808 | 0.005307 |
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| 6 | -1.1273733309 | -0.6928953310 | 0.003536 |
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| 7 | -1.1274341454 | -0.6928317479 | 0.002352 |
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| 8 | -1.1274608968 | -0.6928098473 | 0.001562 |
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| 9 | -1.1274726679 | -0.6928015925 | 0.001037 |
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| 10 | -1.1274778480 | -0.6927982860 | 0.000688 |
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| 11 | -1.1274801276 | -0.6927969097 | 0.000456 |
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| 12 | -1.1274811308 | -0.6927963233 | 0.000303 |
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| 13 | -1.1274815723 | -0.6927960701 | 0.000201 |
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| 14 | -1.1274817666 | -0.6927959598 | 0.000133 |
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| 15 | -1.1274818521 | -0.6927959116 | 0.000088 |
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| 16 | -1.1274818897 | -0.6927958904 | 0.000059 |
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| 17 | -1.1274819063 | -0.6927958811 | 0.000039 |
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| 18 | -1.1274819136 | -0.6927958770 | 0.000026 |
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| 19 | -1.1274819168 | -0.6927958752 | 0.000017 |
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| 20 | -1.1274819182 | -0.6927958744 | 0.000011 |
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| 21 | -1.1274819188 | -0.6927958741 | 0.000008 |
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| 22 | -1.1274819191 | -0.6927958739 | 0.000005 |
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| 23 | -1.1274819192 | -0.6927958739 | 0.000003 |
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| 24 | -1.1274819193 | -0.6927958738 | 0.000002 |
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| 25 | -1.1274819193 | -0.6927958738 | 0.000001 |
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|
|
| 26 | -1.1274819193 | -0.6927958738 | 0.000001 |
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|
|
| 27 | -1.1274819193 | -0.6927958738 | 0.000001 |
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|
|
| 28 | -1.1274819193 | -0.6927958738 | 0.000000 |
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|
|
| 29 | -1.1274819193 | -0.6927958738 | 0.000000 |
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|
|
| 30 | -1.1274819193 | -0.6927958738 | 0.000000 |
|
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|
|
| 31 | -1.1274819193 | -0.6927958738 | 0.000000 |
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|
|
| 32 | -1.1274819193 | -0.6927958738 | 0.000000 |
|
|||
|
|
----------------------------------------------------------
|
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|
|
|
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|
|
-------------------------------------------------
|
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|
|
Summary
|
|||
|
|
-------------------------------------------------
|
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|
|
One-electron energy: -2.6343965788 au
|
|||
|
|
One-electron a energy: -1.3171982894 au
|
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|
|
One-electron b energy: -1.3171982894 au
|
|||
|
|
Kinetic energy: 1.2295302171 au
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|
|
Kinetic a energy: 0.6147651085 au
|
|||
|
|
Kinetic b energy: 0.6147651085 au
|
|||
|
|
Potential energy: -3.8639267959 au
|
|||
|
|
Potential a energy: -1.9319633979 au
|
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|
|
Potential b energy: -1.9319633979 au
|
|||
|
|
-------------------------------------------------
|
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|
|
Two-electron energy: 0.6927958738 au
|
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|
|
Two-electron aa energy: -0.0000000000 au
|
|||
|
|
Two-electron ab energy: 0.6927958738 au
|
|||
|
|
Two-electron bb energy: -0.0000000000 au
|
|||
|
|
Hartree energy: 1.3855917476 au
|
|||
|
|
Hartree aa energy: 0.3463979369 au
|
|||
|
|
Hartree ab energy: 0.6927958738 au
|
|||
|
|
Hartree bb energy: 0.3463979369 au
|
|||
|
|
Exchange energy: -0.6927958738 au
|
|||
|
|
Exchange a energy: -0.3463979369 au
|
|||
|
|
Exchange b energy: -0.3463979369 au
|
|||
|
|
-------------------------------------------------
|
|||
|
|
Electronic energy: -1.9416007050 au
|
|||
|
|
Nuclear repulsion: 0.8141187857 au
|
|||
|
|
UHF energy: -1.1274819193 au
|
|||
|
|
-------------------------------------------------
|
|||
|
|
UHF HOMO a energy: -16.990855 eV
|
|||
|
|
UHF LUMO a energy: 4.170574 eV
|
|||
|
|
UHF HOMOa-LUMOa gap: 21.161429 eV
|
|||
|
|
-------------------------------------------------
|
|||
|
|
UHF HOMO b energy: -16.990855 eV
|
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|
|
UHF LUMO b energy: 4.170574 eV
|
|||
|
|
UHF HOMOb-LUMOb gap : 21.161429 eV
|
|||
|
|
-------------------------------------------------
|
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|
|
S (exact) : 1.000000
|
|||
|
|
S : 1.000000
|
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|
|
<S**2> (exact) : 0.000000
|
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|
|
<S**2> : 0.000000
|
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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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|
|
1 2 3 4 5
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|
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1 0.89872255 -0.34534324 -0.02344854 0.00000000 0.00000000
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|||
|
|
2 -0.04514736 -0.76665203 0.11856942 0.00000000 0.00000000
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|||
|
|
3 -0.19142260 0.92998250 -1.47317263 0.00000000 0.00000000
|
|||
|
|
4 -0.18352957 -3.27401166 1.10676446 0.00000000 0.00000000
|
|||
|
|
5 0.00000000 0.00000000 0.00000000 0.02018059 0.46865281
|
|||
|
|
6 0.00000000 0.00000000 0.00000000 -0.46865281 0.02018059
|
|||
|
|
7 0.00644129 0.06351670 0.05442652 0.00000000 0.00000000
|
|||
|
|
8 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377759
|
|||
|
|
9 0.00000000 0.00000000 0.00000000 1.67377759 -0.07207429
|
|||
|
|
10 0.01132041 -0.53009549 -0.24823348 0.00000000 0.00000000
|
|||
|
|
11 0.00000000 0.00000000 0.00000000 0.03528650 0.81945669
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|||
|
|
12 0.00000000 0.00000000 0.00000000 -0.81945669 0.03528650
|
|||
|
|
13 0.01463498 -0.11935738 0.11624511 0.00000000 0.00000000
|
|||
|
|
14 0.00094332 -0.00330153 0.01359473 0.00000000 0.00000000
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
16 0.00000000 0.00000000 0.00000000 -0.00006326 -0.00146901
|
|||
|
|
17 0.00094332 -0.00330153 0.01359473 0.00000000 0.00000000
|
|||
|
|
18 0.00000000 0.00000000 0.00000000 0.00146901 -0.00006326
|
|||
|
|
19 0.00305736 -0.02479795 0.02776873 0.00000000 0.00000000
|
|||
|
|
20 0.00055267 -0.14200178 0.18684950 0.00000000 0.00000000
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 0.00000000 0.00000000 0.00000000 0.00030676 0.00712379
|
|||
|
|
23 0.00055267 -0.14200178 0.18684950 0.00000000 0.00000000
|
|||
|
|
24 0.00000000 0.00000000 0.00000000 -0.00712379 0.00030676
|
|||
|
|
25 0.00044966 -0.29772211 0.23952900 0.00000000 0.00000000
|
|||
|
|
26 0.00000000 0.00000000 0.00000000 0.02963845 0.68829228
|
|||
|
|
27 0.00000000 0.00000000 0.00000000 -0.30781367 0.01325472
|
|||
|
|
28 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
|
|||
|
|
29 0.00000000 0.00000000 0.00000000 0.01325472 0.30781367
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 0.00000000 0.00000000 0.00000000 0.01317657 0.30599884
|
|||
|
|
32 0.00000000 0.00000000 0.00000000 -0.68829228 0.02963845
|
|||
|
|
33 -0.00005755 0.04035344 0.03959796 0.00000000 0.00000000
|
|||
|
|
34 0.00000000 0.00000000 0.00000000 -0.30599884 0.01317657
|
|||
|
|
35 -0.00014452 0.07759225 0.13532345 0.00000000 0.00000000
|
|||
|
|
36 0.89872302 0.34534295 -0.02344850 0.00000000 0.00000000
|
|||
|
|
37 -0.04514726 0.76665202 0.11856994 0.00000000 0.00000000
|
|||
|
|
38 -0.19142231 -0.92998182 -1.47317340 0.00000000 0.00000000
|
|||
|
|
39 -0.18352943 3.27401121 1.10676650 0.00000000 0.00000000
|
|||
|
|
40 0.00000000 0.00000000 0.00000000 0.02018059 0.46865287
|
|||
|
|
41 0.00000000 0.00000000 0.00000000 -0.46865287 0.02018059
|
|||
|
|
42 -0.00644127 0.06351674 -0.05442648 0.00000000 0.00000000
|
|||
|
|
43 0.00000000 0.00000000 0.00000000 -0.07207429 -1.67377776
|
|||
|
|
44 0.00000000 0.00000000 0.00000000 1.67377776 -0.07207429
|
|||
|
|
45 -0.01132042 -0.53009562 0.24823311 0.00000000 0.00000000
|
|||
|
|
46 0.00000000 0.00000000 0.00000000 0.03528652 0.81945701
|
|||
|
|
47 0.00000000 0.00000000 0.00000000 -0.81945701 0.03528652
|
|||
|
|
48 -0.01463498 -0.11935725 -0.11624521 0.00000000 0.00000000
|
|||
|
|
49 0.00094332 0.00330153 0.01359473 0.00000000 0.00000000
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 0.00000000 0.00000000 0.00000000 0.00006326 0.00146901
|
|||
|
|
52 0.00094332 0.00330153 0.01359473 0.00000000 0.00000000
|
|||
|
|
53 0.00000000 0.00000000 0.00000000 -0.00146901 0.00006326
|
|||
|
|
54 0.00305735 0.02479794 0.02776875 0.00000000 0.00000000
|
|||
|
|
55 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 0.00000000 0.00000000 0.00000000 -0.00030676 -0.00712383
|
|||
|
|
58 0.00055267 0.14200171 0.18684961 0.00000000 0.00000000
|
|||
|
|
59 0.00000000 0.00000000 0.00000000 0.00712383 -0.00030676
|
|||
|
|
60 0.00044967 0.29772202 0.23952921 0.00000000 0.00000000
|
|||
|
|
61 0.00000000 0.00000000 0.00000000 0.02963845 0.68829236
|
|||
|
|
62 0.00000000 0.00000000 0.00000000 -0.30781370 0.01325472
|
|||
|
|
63 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
|
|||
|
|
64 0.00000000 0.00000000 0.00000000 0.01325472 0.30781370
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 0.00000000 0.00000000 0.00000000 0.01317657 0.30599888
|
|||
|
|
67 0.00000000 0.00000000 0.00000000 -0.68829236 0.02963845
|
|||
|
|
68 0.00005755 0.04035347 -0.03959794 0.00000000 0.00000000
|
|||
|
|
69 0.00000000 0.00000000 0.00000000 -0.30599888 0.01317657
|
|||
|
|
70 0.00014452 0.07759233 -0.13532340 0.00000000 0.00000000
|
|||
|
|
6 7 8 9 10
|
|||
|
|
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44 0.00000000 0.00000000 -0.26096603 1.96378780 0.00000000
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45 1.34300865 1.84993404 0.00000000 0.00000000 -0.12956519
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46 0.00000000 0.00000000 2.46285210 0.32728624 0.00000000
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64 0.00000000 0.00000000 0.37751836 0.05016808 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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11 12 13 14 15
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00026588
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25 -2.88375545 2.27653353 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.31851278 2.03852332 0.00000000
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29 0.00000000 0.00000000 0.14244325 0.91165534 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000920
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31 0.00000000 0.00000000 0.14227101 0.91055299 0.00000000
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32 0.00000000 0.00000000 -2.03852332 0.31851278 0.00000000
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33 0.38346997 -0.20761090 0.00000000 0.00000000 -0.01822652
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34 0.00000000 0.00000000 -0.91055299 0.14227101 0.00000000
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35 0.45526896 -0.37586151 0.00000000 0.00000000 0.00000000
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36 -0.06164145 -1.82152134 0.00000000 0.00000000 0.00000000
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37 8.65233009 -6.11323125 0.00000000 0.00000000 0.00000000
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38 37.51505846 4.07195738 0.00000000 0.00000000 0.00000000
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39 -0.36799449 -2.08523570 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.21206135 1.35722024 0.00000000
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41 0.00000000 0.00000000 -1.35722024 0.21206135 0.00000000
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42 0.35476086 -0.32388561 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -0.80276045 -5.13777150 0.00000000
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44 0.00000000 0.00000000 5.13777150 -0.80276045 0.00000000
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45 -5.78959139 3.43427301 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.14390477 0.92100927 0.00000000
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47 0.00000000 0.00000000 -0.92100927 0.14390477 0.00000000
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49 -0.04957790 -0.00995360 0.00000000 0.00000000 0.08171994
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50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00004123
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51 0.00000000 0.00000000 0.00134123 0.00858404 0.00000000
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52 -0.04957790 -0.00995360 0.00000000 0.00000000 -0.08171994
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53 0.00000000 0.00000000 -0.00858404 0.00134123 0.00000000
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54 0.28161841 -0.15349865 0.00000000 0.00000000 0.00000000
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55 0.21817724 -1.08430388 0.00000000 0.00000000 -0.52698089
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00026588
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57 0.00000000 0.00000000 -0.00259959 -0.01663771 0.00000000
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58 0.21817724 -1.08430388 0.00000000 0.00000000 0.52698089
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59 0.00000000 0.00000000 0.01663771 -0.00259959 0.00000000
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60 2.88375547 -2.27653339 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.31851282 2.03852353 0.00000000
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62 0.00000000 0.00000000 -0.91165544 0.14244326 0.00000000
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63 0.38346999 -0.20761087 0.00000000 0.00000000 -0.01822651
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64 0.00000000 0.00000000 0.14244326 0.91165544 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000920
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66 0.00000000 0.00000000 0.14227103 0.91055311 0.00000000
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67 0.00000000 0.00000000 -2.03852353 0.31851282 0.00000000
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68 0.38346999 -0.20761087 0.00000000 0.00000000 0.01822651
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69 0.00000000 0.00000000 -0.91055311 0.14227103 0.00000000
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70 0.45526900 -0.37586147 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
|
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1 0.00000000 -0.00806612 0.00000000 0.00000000 0.00000000
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2 0.00000000 -0.81996482 0.00000000 0.00000000 0.00000000
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3 0.00000000 -1.55602222 0.00000000 0.00000000 0.00000000
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4 0.00000000 0.41477089 0.00000000 0.00000000 0.00000000
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5 0.00000000 0.00000000 -0.94675771 0.61345251 0.00000000
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6 0.00000000 0.00000000 -0.61345251 -0.94675771 0.00000000
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7 0.00000000 0.89297344 0.00000000 0.00000000 0.00000000
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8 0.00000000 0.00000000 2.56232325 -1.66025966 0.00000000
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9 0.00000000 0.00000000 1.66025966 2.56232325 0.00000000
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10 0.00000000 -3.74635082 0.00000000 0.00000000 0.00000000
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11 0.00000000 0.00000000 -2.08954007 1.35391937 0.00000000
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12 0.00000000 0.00000000 -1.35391937 -2.08954007 0.00000000
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13 0.00000000 1.91236745 0.00000000 0.00000000 0.00000000
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14 -0.00003571 0.04725296 0.00000000 0.00000000 0.08255158
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15 -0.09436206 0.00000000 0.00000000 0.00000000 0.00002538
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16 0.00000000 0.00000000 -0.07844309 0.05082727 0.00000000
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17 0.00003571 0.04725296 0.00000000 0.00000000 -0.08255158
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18 0.00000000 0.00000000 -0.05082727 -0.07844309 0.00000000
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19 0.00000000 0.07205438 0.00000000 0.00000000 0.00000000
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20 0.00023026 0.14860897 0.00000000 0.00000000 -1.13961601
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21 0.60850504 0.00000000 0.00000000 0.00000000 -0.00035031
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22 0.00000000 0.00000000 -1.32792806 0.86043218 0.00000000
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23 -0.00023026 0.14860897 0.00000000 0.00000000 1.13961601
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24 0.00000000 0.00000000 -0.86043218 -1.32792806 0.00000000
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25 0.00000000 1.64999536 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 -1.30430269 0.84512411 0.00000000
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27 0.00000000 0.00000000 -0.37795099 -0.58330190 0.00000000
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28 -0.00000796 0.60054581 0.00000000 0.00000000 -0.11745241
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29 0.00000000 0.00000000 -0.58330190 0.37795099 0.00000000
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30 -0.02104617 0.00000000 0.00000000 0.00000000 -0.00003610
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31 0.00000000 0.00000000 -0.82905756 0.53718859 0.00000000
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32 0.00000000 0.00000000 -0.84512411 -1.30430269 0.00000000
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33 0.00000796 0.60054581 0.00000000 0.00000000 0.11745241
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34 0.00000000 0.00000000 -0.53718859 -0.82905756 0.00000000
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35 0.00000000 1.75784212 0.00000000 0.00000000 0.00000000
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36 0.00000000 -0.00806625 0.00000000 0.00000000 0.00000000
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37 0.00000000 -0.81996412 0.00000000 0.00000000 0.00000000
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38 0.00000000 -1.55602043 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.41477091 0.00000000 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.94675757 -0.61345242 0.00000000
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41 0.00000000 0.00000000 0.61345242 0.94675757 0.00000000
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42 0.00000000 -0.89297341 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.00000000 -2.56232276 1.66025934 0.00000000
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44 0.00000000 0.00000000 -1.66025934 -2.56232276 0.00000000
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45 0.00000000 3.74635031 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.00000000 2.08954000 -1.35391933 0.00000000
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47 0.00000000 0.00000000 1.35391933 2.08954000 0.00000000
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48 0.00000000 -1.91236811 0.00000000 0.00000000 0.00000000
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49 -0.00003571 0.04725296 0.00000000 0.00000000 -0.08255157
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50 -0.09436206 0.00000000 0.00000000 0.00000000 -0.00002538
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51 0.00000000 0.00000000 -0.07844309 0.05082727 0.00000000
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52 0.00003571 0.04725296 0.00000000 0.00000000 0.08255157
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53 0.00000000 0.00000000 -0.05082727 -0.07844309 0.00000000
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54 0.00000000 0.07205441 0.00000000 0.00000000 0.00000000
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55 0.00023026 0.14860896 0.00000000 0.00000000 1.13961597
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56 0.60850511 0.00000000 0.00000000 0.00000000 0.00035031
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57 0.00000000 0.00000000 -1.32792812 0.86043222 0.00000000
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58 -0.00023026 0.14860896 0.00000000 0.00000000 -1.13961597
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59 0.00000000 0.00000000 -0.86043222 -1.32792812 0.00000000
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60 0.00000000 1.64999561 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 1.30430248 -0.84512397 0.00000000
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62 0.00000000 0.00000000 0.37795093 0.58330180 0.00000000
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63 0.00000796 -0.60054578 0.00000000 0.00000000 -0.11745241
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64 0.00000000 0.00000000 0.58330180 -0.37795093 0.00000000
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65 0.02104616 0.00000000 0.00000000 0.00000000 -0.00003610
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66 0.00000000 0.00000000 0.82905747 -0.53718853 0.00000000
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67 0.00000000 0.00000000 0.84512397 1.30430248 0.00000000
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68 -0.00000796 -0.60054578 0.00000000 0.00000000 0.11745241
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69 0.00000000 0.00000000 0.53718853 0.82905747 0.00000000
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70 0.00000000 -1.75784207 0.00000000 0.00000000 0.00000000
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21 22 23 24 25
|
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1 0.00000000 0.00000000 0.00000000 -0.27345807 0.95338969
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2 0.00000000 0.00000000 0.00000000 20.57787329 0.77614847
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3 0.00000000 0.00000000 0.00000000 25.75034033 -3.56519116
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4 0.00000000 0.00000000 0.00000000 0.77943731 0.19765037
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5 0.00000000 -0.17017355 0.05387807 0.00000000 0.00000000
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6 0.00000000 0.05387807 0.17017355 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.00000000 -0.96062706 0.38648725
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8 0.00000000 0.97105872 -0.30744358 0.00000000 0.00000000
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9 0.00000000 -0.30744358 -0.97105872 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.00000000 14.56606742 -1.48541938
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45 0.00000000 0.00000000 -62.71230723 0.27376756 -11.99336774
|
|||
|
|
46 0.75233340 -0.18377225 0.00000000 0.00000000 0.00000000
|
|||
|
|
47 -0.18377225 -0.75233340 0.00000000 0.00000000 0.00000000
|
|||
|
|
48 0.00000000 0.00000000 -0.52428826 0.66142740 -2.60257355
|
|||
|
|
49 0.00000000 0.00000000 0.90243050 3.69077513 -3.59753000
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 -2.26065328 0.55220907 0.00000000 0.00000000 0.00000000
|
|||
|
|
52 0.00000000 0.00000000 0.90243050 3.69077513 -3.59753000
|
|||
|
|
53 0.55220907 2.26065328 0.00000000 0.00000000 0.00000000
|
|||
|
|
54 0.00000000 0.00000000 -0.42420744 2.82880547 -4.47327628
|
|||
|
|
55 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 -1.85797833 0.45384779 0.00000000 0.00000000 0.00000000
|
|||
|
|
58 0.00000000 0.00000000 5.53075127 2.92525732 -2.76687039
|
|||
|
|
59 0.45384779 1.85797833 0.00000000 0.00000000 0.00000000
|
|||
|
|
60 -0.00000000 -0.00000000 13.01006663 1.50599298 -0.16596219
|
|||
|
|
61 -0.10244992 0.02502541 0.00000000 0.00000000 0.00000000
|
|||
|
|
62 0.01119170 0.04581700 0.00000000 0.00000000 0.00000000
|
|||
|
|
63 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
|
|||
|
|
64 -0.04581700 0.01119170 0.00000000 0.00000000 0.00000000
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 1.78912762 -0.43702965 0.00000000 0.00000000 0.00000000
|
|||
|
|
67 0.02502541 0.10244992 0.00000000 0.00000000 0.00000000
|
|||
|
|
68 0.00000000 0.00000000 9.39337609 -0.16878382 1.04505847
|
|||
|
|
69 -0.43702965 -1.78912762 0.00000000 0.00000000 0.00000000
|
|||
|
|
70 -0.00000000 -0.00000000 20.47570083 1.24836920 3.02737185
|
|||
|
|
|
|||
|
|
-----------------------------------------
|
|||
|
|
UHF spin-down orbital coefficients
|
|||
|
|
-----------------------------------------
|
|||
|
|
1 2 3 4 5
|
|||
|
|
1 -0.89872302 0.34534295 0.02344850 0.00000000 0.00000000
|
|||
|
|
2 0.04514726 0.76665202 -0.11856994 0.00000000 0.00000000
|
|||
|
|
3 0.19142231 -0.92998182 1.47317340 0.00000000 0.00000000
|
|||
|
|
4 0.18352943 3.27401121 -1.10676650 0.00000000 0.00000000
|
|||
|
|
5 0.00000000 0.00000000 0.00000000 0.14851797 0.44495526
|
|||
|
|
6 0.00000000 0.00000000 0.00000000 0.44495526 -0.14851797
|
|||
|
|
7 -0.00644127 -0.06351674 -0.05442648 0.00000000 0.00000000
|
|||
|
|
8 0.00000000 0.00000000 0.00000000 -0.53042687 -1.58914255
|
|||
|
|
9 0.00000000 0.00000000 0.00000000 -1.58914255 0.53042687
|
|||
|
|
10 -0.01132042 0.53009562 0.24823311 0.00000000 0.00000000
|
|||
|
|
11 0.00000000 0.00000000 0.00000000 0.25968920 0.77802085
|
|||
|
|
12 0.00000000 0.00000000 0.00000000 0.77802085 -0.25968920
|
|||
|
|
13 -0.01463498 0.11935725 -0.11624521 0.00000000 0.00000000
|
|||
|
|
14 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
16 0.00000000 0.00000000 0.00000000 -0.00046553 -0.00139472
|
|||
|
|
17 -0.00094332 0.00330153 -0.01359473 0.00000000 0.00000000
|
|||
|
|
18 0.00000000 0.00000000 0.00000000 -0.00139472 0.00046553
|
|||
|
|
19 -0.00305735 0.02479794 -0.02776875 0.00000000 0.00000000
|
|||
|
|
20 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 0.00000000 0.00000000 0.00000000 0.00225757 0.00676361
|
|||
|
|
23 -0.00055267 0.14200171 -0.18684961 0.00000000 0.00000000
|
|||
|
|
24 0.00000000 0.00000000 0.00000000 0.00676361 -0.00225757
|
|||
|
|
25 -0.00044967 0.29772202 -0.23952921 0.00000000 0.00000000
|
|||
|
|
26 0.00000000 0.00000000 0.00000000 0.21812260 0.65348860
|
|||
|
|
27 0.00000000 0.00000000 0.00000000 0.29224898 -0.09754739
|
|||
|
|
28 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
|
|||
|
|
29 0.00000000 0.00000000 0.00000000 0.09754739 0.29224898
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 0.00000000 0.00000000 0.00000000 0.09697227 0.29052593
|
|||
|
|
32 0.00000000 0.00000000 0.00000000 0.65348860 -0.21812260
|
|||
|
|
33 0.00005755 -0.04035347 -0.03959794 0.00000000 0.00000000
|
|||
|
|
34 0.00000000 0.00000000 0.00000000 0.29052593 -0.09697227
|
|||
|
|
35 0.00014452 -0.07759233 -0.13532340 0.00000000 0.00000000
|
|||
|
|
36 -0.89872255 -0.34534324 0.02344854 0.00000000 0.00000000
|
|||
|
|
37 0.04514736 -0.76665203 -0.11856942 0.00000000 0.00000000
|
|||
|
|
38 0.19142260 0.92998250 1.47317263 0.00000000 0.00000000
|
|||
|
|
39 0.18352957 -3.27401166 -1.10676446 0.00000000 0.00000000
|
|||
|
|
40 0.00000000 0.00000000 0.00000000 0.14851795 0.44495520
|
|||
|
|
41 0.00000000 0.00000000 0.00000000 0.44495520 -0.14851795
|
|||
|
|
42 0.00644129 -0.06351670 0.05442652 0.00000000 0.00000000
|
|||
|
|
43 0.00000000 0.00000000 0.00000000 -0.53042681 -1.58914238
|
|||
|
|
44 0.00000000 0.00000000 0.00000000 -1.58914238 0.53042681
|
|||
|
|
45 0.01132041 0.53009549 -0.24823348 0.00000000 0.00000000
|
|||
|
|
46 0.00000000 0.00000000 0.00000000 0.25968910 0.77802054
|
|||
|
|
47 0.00000000 0.00000000 0.00000000 0.77802054 -0.25968910
|
|||
|
|
48 0.01463498 0.11935738 0.11624511 0.00000000 0.00000000
|
|||
|
|
49 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 0.00000000 0.00000000 0.00000000 0.00046553 0.00139473
|
|||
|
|
52 -0.00094332 -0.00330153 -0.01359473 0.00000000 0.00000000
|
|||
|
|
53 0.00000000 0.00000000 0.00000000 0.00139473 -0.00046553
|
|||
|
|
54 -0.00305736 -0.02479795 -0.02776873 0.00000000 0.00000000
|
|||
|
|
55 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 0.00000000 0.00000000 0.00000000 -0.00225756 -0.00676358
|
|||
|
|
58 -0.00055267 -0.14200178 -0.18684950 0.00000000 0.00000000
|
|||
|
|
59 0.00000000 0.00000000 0.00000000 -0.00676358 0.00225756
|
|||
|
|
60 -0.00044966 -0.29772211 -0.23952900 0.00000000 0.00000000
|
|||
|
|
61 0.00000000 0.00000000 0.00000000 0.21812258 0.65348852
|
|||
|
|
62 0.00000000 0.00000000 0.00000000 0.29224895 -0.09754738
|
|||
|
|
63 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
|
|||
|
|
64 0.00000000 0.00000000 0.00000000 0.09754738 0.29224895
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 0.00000000 0.00000000 0.00000000 0.09697226 0.29052589
|
|||
|
|
67 0.00000000 0.00000000 0.00000000 0.65348852 -0.21812258
|
|||
|
|
68 -0.00005755 -0.04035344 0.03959796 0.00000000 0.00000000
|
|||
|
|
69 0.00000000 0.00000000 0.00000000 0.29052589 -0.09697226
|
|||
|
|
70 -0.00014452 -0.07759225 0.13532345 0.00000000 0.00000000
|
|||
|
|
6 7 8 9 10
|
|||
|
|
1 0.02961256 -0.20514911 0.00000000 0.00000000 1.73495339
|
|||
|
|
2 -2.19627334 0.20081274 0.00000000 0.00000000 0.75679843
|
|||
|
|
3 2.67228598 1.35912657 0.00000000 0.00000000 -4.01995726
|
|||
|
|
4 -3.44826214 -0.48950610 0.00000000 0.00000000 0.26781761
|
|||
|
|
5 0.00000000 0.00000000 0.59937279 0.13334296 0.00000000
|
|||
|
|
6 0.00000000 0.00000000 0.13334296 -0.59937279 0.00000000
|
|||
|
|
7 0.11663815 -0.48221719 0.00000000 0.00000000 -0.03886529
|
|||
|
|
8 0.00000000 0.00000000 -1.93377517 -0.43020856 0.00000000
|
|||
|
|
9 0.00000000 0.00000000 -0.43020856 1.93377517 0.00000000
|
|||
|
|
10 -1.34300865 1.84993404 0.00000000 0.00000000 0.12956519
|
|||
|
|
11 0.00000000 0.00000000 2.42521225 0.53953897 0.00000000
|
|||
|
|
12 0.00000000 0.00000000 0.53953897 -2.42521225 0.00000000
|
|||
|
|
13 -0.65120067 -1.94100105 0.00000000 0.00000000 -0.58201864
|
|||
|
|
14 -0.00597985 -0.01443783 0.00000000 0.00000000 0.03139512
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
16 0.00000000 0.00000000 0.02381176 0.00529742 0.00000000
|
|||
|
|
17 -0.00597985 -0.01443783 0.00000000 0.00000000 0.03139512
|
|||
|
|
18 0.00000000 0.00000000 0.00529742 -0.02381176 0.00000000
|
|||
|
|
19 -0.06711901 -0.02339655 0.00000000 0.00000000 0.08487140
|
|||
|
|
20 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 0.00000000 0.00000000 0.32220616 0.07168147 0.00000000
|
|||
|
|
23 -0.40259528 -0.03454106 0.00000000 0.00000000 0.70860618
|
|||
|
|
24 0.00000000 0.00000000 0.07168147 -0.32220616 0.00000000
|
|||
|
|
25 -0.84009195 -0.43235229 0.00000000 0.00000000 0.69332412
|
|||
|
|
26 0.00000000 0.00000000 0.83125544 0.18493008 0.00000000
|
|||
|
|
27 0.00000000 0.00000000 0.08270325 -0.37174873 0.00000000
|
|||
|
|
28 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
|
|||
|
|
29 0.00000000 0.00000000 0.37174873 0.08270325 0.00000000
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 0.00000000 0.00000000 0.44621378 0.09926955 0.00000000
|
|||
|
|
32 0.00000000 0.00000000 0.18493008 -0.83125544 0.00000000
|
|||
|
|
33 0.08376324 -0.31297040 0.00000000 0.00000000 -0.02474572
|
|||
|
|
34 0.00000000 0.00000000 0.09926955 -0.44621378 0.00000000
|
|||
|
|
35 0.15174103 -0.83271929 0.00000000 0.00000000 0.04871016
|
|||
|
|
36 -0.02961272 -0.20514905 0.00000000 0.00000000 1.73495297
|
|||
|
|
37 2.19627350 0.20081283 0.00000000 0.00000000 0.75679801
|
|||
|
|
38 -2.67228652 1.35912841 0.00000000 0.00000000 -4.01995187
|
|||
|
|
39 3.44826239 -0.48950636 0.00000000 0.00000000 0.26781683
|
|||
|
|
40 0.00000000 0.00000000 -0.59937290 -0.13334298 0.00000000
|
|||
|
|
41 0.00000000 0.00000000 -0.13334298 0.59937290 0.00000000
|
|||
|
|
42 0.11663817 0.48221719 0.00000000 0.00000000 0.03886526
|
|||
|
|
43 0.00000000 0.00000000 1.93377558 0.43020865 0.00000000
|
|||
|
|
44 0.00000000 0.00000000 0.43020865 -1.93377558 0.00000000
|
|||
|
|
45 -1.34300869 -1.84993410 0.00000000 0.00000000 -0.12956507
|
|||
|
|
46 0.00000000 0.00000000 -2.42521240 -0.53953900 0.00000000
|
|||
|
|
47 0.00000000 0.00000000 -0.53953900 2.42521240 0.00000000
|
|||
|
|
48 -0.65120045 1.94100051 0.00000000 0.00000000 0.58201738
|
|||
|
|
49 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 0.00000000 0.00000000 0.02381176 0.00529742 0.00000000
|
|||
|
|
52 0.00597985 -0.01443783 0.00000000 0.00000000 0.03139511
|
|||
|
|
53 0.00000000 0.00000000 0.00529742 -0.02381176 0.00000000
|
|||
|
|
54 0.06711902 -0.02339654 0.00000000 0.00000000 0.08487140
|
|||
|
|
55 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 0.00000000 0.00000000 0.32220617 0.07168147 0.00000000
|
|||
|
|
58 0.40259538 -0.03454109 0.00000000 0.00000000 0.70860597
|
|||
|
|
59 0.00000000 0.00000000 0.07168147 -0.32220617 0.00000000
|
|||
|
|
60 0.84009204 -0.43235228 0.00000000 0.00000000 0.69332394
|
|||
|
|
61 0.00000000 0.00000000 -0.83125560 -0.18493012 0.00000000
|
|||
|
|
62 0.00000000 0.00000000 -0.08270326 0.37174881 0.00000000
|
|||
|
|
63 0.08376325 0.31297041 0.00000000 0.00000000 0.02474572
|
|||
|
|
64 0.00000000 0.00000000 -0.37174881 -0.08270326 0.00000000
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 0.00000000 0.00000000 -0.44621385 -0.09926956 0.00000000
|
|||
|
|
67 0.00000000 0.00000000 -0.18493012 0.83125560 0.00000000
|
|||
|
|
68 0.08376325 0.31297041 0.00000000 0.00000000 0.02474572
|
|||
|
|
69 0.00000000 0.00000000 -0.09926956 0.44621385 0.00000000
|
|||
|
|
70 0.15174104 0.83271929 0.00000000 0.00000000 -0.04871019
|
|||
|
|
11 12 13 14 15
|
|||
|
|
1 0.06164145 1.82152134 0.00000000 0.00000000 0.00000000
|
|||
|
|
2 -8.65233008 6.11323125 0.00000000 0.00000000 0.00000000
|
|||
|
|
3 -37.51505846 -4.07195738 0.00000000 0.00000000 0.00000000
|
|||
|
|
4 0.36799449 2.08523570 0.00000000 0.00000000 0.00000000
|
|||
|
|
5 0.00000000 0.00000000 1.36613561 -0.14384123 0.00000000
|
|||
|
|
6 0.00000000 0.00000000 -0.14384123 -1.36613561 0.00000000
|
|||
|
|
7 0.35476086 -0.32388561 0.00000000 0.00000000 0.00000000
|
|||
|
|
8 0.00000000 0.00000000 -5.17152072 0.54451248 0.00000000
|
|||
|
|
9 0.00000000 0.00000000 0.54451248 5.17152072 0.00000000
|
|||
|
|
10 -5.78959139 3.43427301 0.00000000 0.00000000 0.00000000
|
|||
|
|
11 0.00000000 0.00000000 0.92705924 -0.09761062 0.00000000
|
|||
|
|
12 0.00000000 0.00000000 -0.09761062 -0.92705924 0.00000000
|
|||
|
|
13 -14.14876755 1.34836520 0.00000000 0.00000000 0.00000000
|
|||
|
|
14 0.04957790 0.00995360 0.00000000 0.00000000 -0.08171994
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00003984
|
|||
|
|
16 0.00000000 0.00000000 -0.00864042 0.00090976 0.00000000
|
|||
|
|
17 0.04957790 0.00995360 0.00000000 0.00000000 0.08171994
|
|||
|
|
18 0.00000000 0.00000000 0.00090976 0.00864042 0.00000000
|
|||
|
|
19 -0.28161841 0.15349865 0.00000000 0.00000000 0.00000000
|
|||
|
|
20 -0.21817724 1.08430388 0.00000000 0.00000000 0.52698089
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00025691
|
|||
|
|
22 0.00000000 0.00000000 0.01674700 -0.00176330 0.00000000
|
|||
|
|
23 -0.21817724 1.08430388 0.00000000 0.00000000 -0.52698089
|
|||
|
|
24 0.00000000 0.00000000 -0.00176330 -0.01674700 0.00000000
|
|||
|
|
25 -2.88375547 2.27653339 0.00000000 0.00000000 0.00000000
|
|||
|
|
26 0.00000000 0.00000000 2.05191427 -0.21604727 0.00000000
|
|||
|
|
27 0.00000000 0.00000000 -0.09661928 -0.91764396 0.00000000
|
|||
|
|
28 0.38346999 -0.20761087 0.00000000 0.00000000 -0.01822651
|
|||
|
|
29 0.00000000 0.00000000 0.91764396 -0.09661928 0.00000000
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000889
|
|||
|
|
31 0.00000000 0.00000000 0.91653439 -0.09650245 0.00000000
|
|||
|
|
32 0.00000000 0.00000000 -0.21604727 -2.05191427 0.00000000
|
|||
|
|
33 0.38346999 -0.20761087 0.00000000 0.00000000 0.01822651
|
|||
|
|
34 0.00000000 0.00000000 -0.09650245 -0.91653439 0.00000000
|
|||
|
|
35 0.45526900 -0.37586147 0.00000000 0.00000000 0.00000000
|
|||
|
|
36 -0.06164162 -1.82152188 0.00000000 0.00000000 0.00000000
|
|||
|
|
37 8.65232996 -6.11323140 0.00000000 0.00000000 0.00000000
|
|||
|
|
38 37.51505883 4.07195830 0.00000000 0.00000000 0.00000000
|
|||
|
|
39 -0.36799450 -2.08523567 0.00000000 0.00000000 0.00000000
|
|||
|
|
40 0.00000000 0.00000000 1.36613546 -0.14384121 0.00000000
|
|||
|
|
41 0.00000000 0.00000000 -0.14384121 -1.36613546 0.00000000
|
|||
|
|
42 0.35476084 -0.32388565 0.00000000 0.00000000 0.00000000
|
|||
|
|
43 0.00000000 0.00000000 -5.17152021 0.54451242 0.00000000
|
|||
|
|
44 0.00000000 0.00000000 0.54451242 5.17152021 0.00000000
|
|||
|
|
45 -5.78959129 3.43427319 0.00000000 0.00000000 0.00000000
|
|||
|
|
46 0.00000000 0.00000000 0.92705890 -0.09761058 0.00000000
|
|||
|
|
47 0.00000000 0.00000000 -0.09761058 -0.92705890 0.00000000
|
|||
|
|
48 -14.14876774 1.34836501 0.00000000 0.00000000 0.00000000
|
|||
|
|
49 -0.04957790 -0.00995361 0.00000000 0.00000000 -0.08171994
|
|||
|
|
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21 22 23 24 25
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33 0.00004032 0.00000000 0.00000000 0.94838951 0.25924881
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34 0.00000000 0.12641051 -0.12077634 0.00000000 0.00000000
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35 0.00000000 0.00000000 0.00000000 1.22095911 0.63200393
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36 0.00000000 0.00000000 0.00000000 -0.27345807 0.95338969
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37 0.00000000 0.00000000 0.00000000 20.57787329 0.77614847
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38 0.00000000 0.00000000 0.00000000 25.75034033 -3.56519116
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39 0.00000000 0.00000000 0.00000000 0.77943731 0.19765037
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70 0.00000000 0.00000000 0.00000000 1.22095898 -0.63200389
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26 27 28 29 30
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1 -0.60136059 0.00000000 0.00000000 0.87847146 0.00000000
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29 0.00000000 0.02337597 1.89113833 0.00000000 -0.10527295
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32 0.00000000 -4.22871387 0.05227027 0.00000000 3.91572246
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33 -0.13424783 0.00000000 0.00000000 -1.72317272 0.00000000
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35 0.01908741 0.00000000 0.00000000 -3.04264373 0.00000000
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36 0.60136065 0.00000000 0.00000000 0.87847151 0.00000000
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38 -14.02900439 0.00000000 0.00000000 -1.00528815 0.00000000
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39 1.49530200 0.00000000 0.00000000 -0.10956939 0.00000000
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42 0.06573634 0.00000000 0.00000000 2.71640096 0.00000000
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47 0.00000000 -1.02205494 0.01263341 0.00000000 0.74814822
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48 3.24192432 0.00000000 0.00000000 -1.08050785 0.00000000
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49 0.07002955 0.00000000 0.00000000 0.11912456 0.00000000
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52 0.07002955 0.00000000 0.00000000 0.11912456 0.00000000
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55 1.80069039 0.00000000 0.00000000 -0.32429366 0.00000000
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58 1.80069039 0.00000000 0.00000000 -0.32429366 0.00000000
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59 0.00000000 4.36441139 -0.05394760 0.00000000 0.05958855
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|
|
16 0.00380125 -0.29033100 0.00000000 0.00000000 0.00000000
|
|||
|
|
17 0.00000000 0.00000000 -0.75092975 0.97051637 -1.19865595
|
|||
|
|
18 0.29033100 0.00380125 0.00000000 0.00000000 0.00000000
|
|||
|
|
19 0.00000000 0.00000000 -0.16733127 2.13065159 4.46662912
|
|||
|
|
20 0.00000000 0.00000000 0.11694237 0.83139352 5.07698203
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 -0.00814471 0.62207501 0.00000000 0.00000000 0.00000000
|
|||
|
|
23 0.00000000 0.00000000 0.11694237 0.83139352 5.07698203
|
|||
|
|
24 -0.62207501 -0.00814471 0.00000000 0.00000000 0.00000000
|
|||
|
|
25 0.00000000 0.00000000 0.94939568 2.63804922 21.95312779
|
|||
|
|
26 0.06889710 -5.26220773 0.00000000 0.00000000 0.00000000
|
|||
|
|
27 2.35333084 0.03081172 0.00000000 0.00000000 0.00000000
|
|||
|
|
28 -0.00000000 -0.00000000 0.06417362 -0.28800109 -12.69851276
|
|||
|
|
29 0.03081172 -2.35333084 0.00000000 0.00000000 0.00000000
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 0.02901983 -2.21647019 0.00000000 0.00000000 0.00000000
|
|||
|
|
32 5.26220773 0.06889710 0.00000000 0.00000000 0.00000000
|
|||
|
|
33 -0.00000000 -0.00000000 0.06417362 -0.28800109 -12.69851276
|
|||
|
|
34 2.21647019 0.02901983 0.00000000 0.00000000 0.00000000
|
|||
|
|
35 -0.00000000 -0.00000000 1.60826985 1.21605533 -24.36374081
|
|||
|
|
36 0.00000000 0.00000000 -6.53079475 3.11751586 -1.79225576
|
|||
|
|
37 -0.00000000 -0.00000000 -2.56306794 -6.48967192 -77.18104087
|
|||
|
|
38 -0.00000000 -0.00000000 3.15456708 -2.98385844 -11.67916460
|
|||
|
|
39 0.00000000 0.00000000 1.44280909 -0.70643672 -0.47187390
|
|||
|
|
40 -0.02815160 2.15015693 0.00000000 0.00000000 0.00000000
|
|||
|
|
41 -2.15015693 -0.02815160 0.00000000 0.00000000 0.00000000
|
|||
|
|
42 -0.00000000 -0.00000000 0.29025914 0.93463298 -15.17919878
|
|||
|
|
43 0.13957362 -10.66032302 0.00000000 0.00000000 0.00000000
|
|||
|
|
44 10.66032302 0.13957362 0.00000000 0.00000000 0.00000000
|
|||
|
|
45 0.00000000 0.00000000 -0.01497707 -1.30305075 100.28133085
|
|||
|
|
46 -0.00903297 0.68991788 0.00000000 0.00000000 0.00000000
|
|||
|
|
47 -0.68991788 -0.00903297 0.00000000 0.00000000 0.00000000
|
|||
|
|
48 0.00000000 0.00000000 0.67090803 -0.47765436 7.87334937
|
|||
|
|
49 0.00000000 0.00000000 0.75092977 0.97051635 1.19865597
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 0.00380125 -0.29033107 0.00000000 0.00000000 0.00000000
|
|||
|
|
52 0.00000000 0.00000000 0.75092977 0.97051635 1.19865597
|
|||
|
|
53 0.29033107 0.00380125 0.00000000 0.00000000 0.00000000
|
|||
|
|
54 -0.00000000 -0.00000000 0.16733123 2.13065172 -4.46662907
|
|||
|
|
55 0.00000000 0.00000000 -0.11694241 0.83139366 -5.07698201
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 -0.00814471 0.62207487 0.00000000 0.00000000 0.00000000
|
|||
|
|
58 0.00000000 0.00000000 -0.11694241 0.83139366 -5.07698201
|
|||
|
|
59 -0.62207487 -0.00814471 0.00000000 0.00000000 0.00000000
|
|||
|
|
60 -0.00000000 -0.00000000 -0.94939570 2.63804981 -21.95312773
|
|||
|
|
61 -0.06889713 5.26221010 0.00000000 0.00000000 0.00000000
|
|||
|
|
62 -2.35333190 -0.03081173 0.00000000 0.00000000 0.00000000
|
|||
|
|
63 -0.00000000 -0.00000000 0.06417368 0.28800142 -12.69851275
|
|||
|
|
64 -0.03081173 2.35333190 0.00000000 0.00000000 0.00000000
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 -0.02901985 2.21647187 0.00000000 0.00000000 0.00000000
|
|||
|
|
67 -5.26221010 -0.06889713 0.00000000 0.00000000 0.00000000
|
|||
|
|
68 -0.00000000 -0.00000000 0.06417368 0.28800142 -12.69851275
|
|||
|
|
69 -2.21647187 -0.02901985 0.00000000 0.00000000 0.00000000
|
|||
|
|
70 -0.00000000 -0.00000000 1.60826998 -1.21605469 -24.36374084
|
|||
|
|
66 67 68 69 70
|
|||
|
|
1 0.00000000 0.00000000 -8.32452728 60.90725505 62.69483197
|
|||
|
|
2 0.00000000 0.00000000 -28.57531094 -26.75360751 -38.96693091
|
|||
|
|
3 0.00000000 0.00000000 9.82046128 -33.81105833 -42.77205670
|
|||
|
|
4 0.00000000 0.00000000 1.15738860 -17.58814265 -17.17081979
|
|||
|
|
5 -1.00270304 0.28195894 0.00000000 0.00000000 0.00000000
|
|||
|
|
6 0.28195894 1.00270304 0.00000000 0.00000000 0.00000000
|
|||
|
|
7 0.00000000 0.00000000 15.73801166 0.42176862 3.08345791
|
|||
|
|
8 -2.59639217 0.73010249 0.00000000 0.00000000 0.00000000
|
|||
|
|
9 0.73010249 2.59639217 0.00000000 0.00000000 0.00000000
|
|||
|
|
10 0.00000000 0.00000000 -62.71230723 -0.27376756 -11.99336774
|
|||
|
|
11 -0.74553806 0.20964444 0.00000000 0.00000000 0.00000000
|
|||
|
|
12 0.20964444 0.74553806 0.00000000 0.00000000 0.00000000
|
|||
|
|
13 0.00000000 0.00000000 -0.52428826 -0.66142740 -2.60257355
|
|||
|
|
14 0.00000000 0.00000000 -0.90243050 3.69077513 3.59753000
|
|||
|
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
16 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000
|
|||
|
|
17 0.00000000 0.00000000 -0.90243050 3.69077513 3.59753000
|
|||
|
|
18 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000
|
|||
|
|
19 0.00000000 0.00000000 0.42420744 2.82880547 4.47327628
|
|||
|
|
20 0.00000000 0.00000000 -5.53075127 2.92525732 2.76687039
|
|||
|
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
22 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000
|
|||
|
|
23 0.00000000 0.00000000 -5.53075127 2.92525732 2.76687039
|
|||
|
|
24 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000
|
|||
|
|
25 0.00000000 0.00000000 -13.01006663 1.50599298 0.16596219
|
|||
|
|
26 0.10152456 -0.02854859 0.00000000 0.00000000 0.00000000
|
|||
|
|
27 -0.01276732 -0.04540316 0.00000000 0.00000000 0.00000000
|
|||
|
|
28 0.00000000 0.00000000 9.39337609 0.16878382 1.04505847
|
|||
|
|
29 0.04540316 -0.01276732 0.00000000 0.00000000 0.00000000
|
|||
|
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
31 -1.77296758 0.49855644 0.00000000 0.00000000 0.00000000
|
|||
|
|
32 -0.02854859 -0.10152456 0.00000000 0.00000000 0.00000000
|
|||
|
|
33 0.00000000 0.00000000 9.39337609 0.16878382 1.04505847
|
|||
|
|
34 0.49855644 1.77296758 0.00000000 0.00000000 0.00000000
|
|||
|
|
35 -0.00000000 -0.00000000 20.47570083 -1.24836920 3.02737185
|
|||
|
|
36 0.00000000 0.00000000 8.32452727 60.90725430 -62.69483270
|
|||
|
|
37 -0.00000000 -0.00000000 28.57531095 -26.75360706 38.96693123
|
|||
|
|
38 0.00000000 0.00000000 -9.82046127 -33.81105783 42.77205710
|
|||
|
|
39 0.00000000 0.00000000 -1.15738860 -17.58814245 17.17082000
|
|||
|
|
40 1.00270304 -0.28195894 0.00000000 0.00000000 0.00000000
|
|||
|
|
41 -0.28195894 -1.00270304 0.00000000 0.00000000 0.00000000
|
|||
|
|
42 0.00000000 0.00000000 15.73801166 -0.42176858 3.08345791
|
|||
|
|
43 2.59639217 -0.73010249 0.00000000 0.00000000 0.00000000
|
|||
|
|
44 -0.73010249 -2.59639217 0.00000000 0.00000000 0.00000000
|
|||
|
|
45 0.00000000 0.00000000 -62.71230722 0.27376742 -11.99336774
|
|||
|
|
46 0.74553806 -0.20964444 0.00000000 0.00000000 0.00000000
|
|||
|
|
47 -0.20964444 -0.74553806 0.00000000 0.00000000 0.00000000
|
|||
|
|
48 0.00000000 0.00000000 -0.52428826 0.66142737 -2.60257356
|
|||
|
|
49 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
|
|||
|
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
51 -2.24023425 0.62995129 0.00000000 0.00000000 0.00000000
|
|||
|
|
52 0.00000000 0.00000000 0.90243050 3.69077509 -3.59753005
|
|||
|
|
53 0.62995129 2.24023425 0.00000000 0.00000000 0.00000000
|
|||
|
|
54 0.00000000 0.00000000 -0.42420744 2.82880542 -4.47327632
|
|||
|
|
55 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
|
|||
|
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
57 -1.84119640 0.51774231 0.00000000 0.00000000 0.00000000
|
|||
|
|
58 0.00000000 0.00000000 5.53075127 2.92525729 -2.76687042
|
|||
|
|
59 0.51774231 1.84119640 0.00000000 0.00000000 0.00000000
|
|||
|
|
60 -0.00000000 -0.00000000 13.01006662 1.50599298 -0.16596220
|
|||
|
|
61 -0.10152456 0.02854859 0.00000000 0.00000000 0.00000000
|
|||
|
|
62 0.01276732 0.04540316 0.00000000 0.00000000 0.00000000
|
|||
|
|
63 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
|
|||
|
|
64 -0.04540316 0.01276732 0.00000000 0.00000000 0.00000000
|
|||
|
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
|||
|
|
66 1.77296758 -0.49855644 0.00000000 0.00000000 0.00000000
|
|||
|
|
67 0.02854859 0.10152456 0.00000000 0.00000000 0.00000000
|
|||
|
|
68 0.00000000 0.00000000 9.39337609 -0.16878381 1.04505847
|
|||
|
|
69 -0.49855644 -1.77296758 0.00000000 0.00000000 0.00000000
|
|||
|
|
70 -0.00000000 -0.00000000 20.47570082 1.24836924 3.02737183
|
|||
|
|
|
|||
|
|
---------------------------------------
|
|||
|
|
UHF spin-up orbital energies
|
|||
|
|
---------------------------------------
|
|||
|
|
1
|
|||
|
|
1 -0.62440242
|
|||
|
|
2 0.15326575
|
|||
|
|
3 0.20461599
|
|||
|
|
4 0.46652375
|
|||
|
|
5 0.46652375
|
|||
|
|
6 0.52148844
|
|||
|
|
7 0.76247064
|
|||
|
|
8 0.77774821
|
|||
|
|
9 0.77774821
|
|||
|
|
10 1.03071794
|
|||
|
|
11 1.06639975
|
|||
|
|
12 1.39506584
|
|||
|
|
13 1.70395123
|
|||
|
|
14 1.70395123
|
|||
|
|
15 1.96033579
|
|||
|
|
16 1.96033579
|
|||
|
|
17 2.09128975
|
|||
|
|
18 2.21339600
|
|||
|
|
19 2.21339600
|
|||
|
|
20 2.57712475
|
|||
|
|
21 2.57712475
|
|||
|
|
22 2.59150832
|
|||
|
|
23 2.59150832
|
|||
|
|
24 2.68113340
|
|||
|
|
25 2.89583754
|
|||
|
|
26 3.29134309
|
|||
|
|
27 3.39544928
|
|||
|
|
28 3.39544928
|
|||
|
|
29 3.47430757
|
|||
|
|
30 4.21675648
|
|||
|
|
31 4.21675648
|
|||
|
|
32 4.61805062
|
|||
|
|
33 5.09008611
|
|||
|
|
34 5.09008611
|
|||
|
|
35 5.21245761
|
|||
|
|
36 5.70771411
|
|||
|
|
37 5.70771411
|
|||
|
|
38 6.48760760
|
|||
|
|
39 6.48760760
|
|||
|
|
40 6.88991561
|
|||
|
|
41 6.88991561
|
|||
|
|
42 7.29064017
|
|||
|
|
43 7.29064017
|
|||
|
|
44 7.34417677
|
|||
|
|
45 7.38553210
|
|||
|
|
46 7.38553210
|
|||
|
|
47 7.55621605
|
|||
|
|
48 7.81131453
|
|||
|
|
49 7.81131453
|
|||
|
|
50 7.95049581
|
|||
|
|
51 7.95049581
|
|||
|
|
52 8.58046829
|
|||
|
|
53 8.58046829
|
|||
|
|
54 8.87209400
|
|||
|
|
55 9.45926381
|
|||
|
|
56 9.87252190
|
|||
|
|
57 9.87252190
|
|||
|
|
58 9.91275932
|
|||
|
|
59 9.91275932
|
|||
|
|
60 9.91846809
|
|||
|
|
61 9.95353786
|
|||
|
|
62 9.95353786
|
|||
|
|
63 10.32772540
|
|||
|
|
64 13.20601933
|
|||
|
|
65 13.46267970
|
|||
|
|
66 13.76835781
|
|||
|
|
67 13.76835781
|
|||
|
|
68 17.23098394
|
|||
|
|
69 26.82031701
|
|||
|
|
70 28.28567125
|
|||
|
|
|
|||
|
|
---------------------------------------
|
|||
|
|
UHF spin-down orbital energies
|
|||
|
|
---------------------------------------
|
|||
|
|
1
|
|||
|
|
1 -0.62440242
|
|||
|
|
2 0.15326575
|
|||
|
|
3 0.20461599
|
|||
|
|
4 0.46652375
|
|||
|
|
5 0.46652375
|
|||
|
|
6 0.52148844
|
|||
|
|
7 0.76247064
|
|||
|
|
8 0.77774821
|
|||
|
|
9 0.77774821
|
|||
|
|
10 1.03071794
|
|||
|
|
11 1.06639975
|
|||
|
|
12 1.39506584
|
|||
|
|
13 1.70395123
|
|||
|
|
14 1.70395123
|
|||
|
|
15 1.96033579
|
|||
|
|
16 1.96033579
|
|||
|
|
17 2.09128975
|
|||
|
|
18 2.21339600
|
|||
|
|
19 2.21339600
|
|||
|
|
20 2.57712475
|
|||
|
|
21 2.57712475
|
|||
|
|
22 2.59150832
|
|||
|
|
23 2.59150832
|
|||
|
|
24 2.68113340
|
|||
|
|
25 2.89583754
|
|||
|
|
26 3.29134309
|
|||
|
|
27 3.39544928
|
|||
|
|
28 3.39544928
|
|||
|
|
29 3.47430757
|
|||
|
|
30 4.21675648
|
|||
|
|
31 4.21675648
|
|||
|
|
32 4.61805062
|
|||
|
|
33 5.09008611
|
|||
|
|
34 5.09008611
|
|||
|
|
35 5.21245761
|
|||
|
|
36 5.70771411
|
|||
|
|
37 5.70771411
|
|||
|
|
38 6.48760760
|
|||
|
|
39 6.48760760
|
|||
|
|
40 6.88991561
|
|||
|
|
41 6.88991561
|
|||
|
|
42 7.29064017
|
|||
|
|
43 7.29064017
|
|||
|
|
44 7.34417677
|
|||
|
|
45 7.38553210
|
|||
|
|
46 7.38553210
|
|||
|
|
47 7.55621605
|
|||
|
|
48 7.81131453
|
|||
|
|
49 7.81131453
|
|||
|
|
50 7.95049581
|
|||
|
|
51 7.95049581
|
|||
|
|
52 8.58046829
|
|||
|
|
53 8.58046829
|
|||
|
|
54 8.87209400
|
|||
|
|
55 9.45926381
|
|||
|
|
56 9.87252190
|
|||
|
|
57 9.87252190
|
|||
|
|
58 9.91275932
|
|||
|
|
59 9.91275932
|
|||
|
|
60 9.91846809
|
|||
|
|
61 9.95353786
|
|||
|
|
62 9.95353786
|
|||
|
|
63 10.32772540
|
|||
|
|
64 13.20601933
|
|||
|
|
65 13.46267970
|
|||
|
|
66 13.76835781
|
|||
|
|
67 13.76835781
|
|||
|
|
68 17.23098394
|
|||
|
|
69 26.82031701
|
|||
|
|
70 28.28567125
|
|||
|
|
|
|||
|
|
Total CPU time for UHF = 2.734 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
AO to MO transformation... Please be patient
|
|||
|
|
|
|||
|
|
Total CPU time for AO to MO transformation = 15.772 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
************************************************
|
|||
|
|
| One-shot G0W0 calculation |
|
|||
|
|
| *** Unrestricted version *** |
|
|||
|
|
************************************************
|
|||
|
|
|
|||
|
|
Tamm-Dancoff approximation activated!
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
RPA@UHF calculation: spin-conserved manifold
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| 1 | 0.777668 | 21.161429 |
|
|||
|
|
| 2 | 0.809761 | 22.034707 |
|
|||
|
|
| 3 | 0.829018 | 22.558740 |
|
|||
|
|
| 4 | 0.881576 | 23.988908 |
|
|||
|
|
| 5 | 1.090926 | 29.685613 |
|
|||
|
|
| 6 | 1.090926 | 29.685613 |
|
|||
|
|
| 7 | 1.145891 | 31.181279 |
|
|||
|
|
| 8 | 1.186285 | 32.280452 |
|
|||
|
|
| 9 | 1.186285 | 32.280452 |
|
|||
|
|
| 10 | 1.270899 | 34.582937 |
|
|||
|
|
| 11 | 1.386873 | 37.738738 |
|
|||
|
|
| 12 | 1.402151 | 38.154462 |
|
|||
|
|
| 13 | 1.402151 | 38.154462 |
|
|||
|
|
| 14 | 1.429463 | 38.897668 |
|
|||
|
|
| 15 | 1.429463 | 38.897668 |
|
|||
|
|
| 16 | 1.430156 | 38.916537 |
|
|||
|
|
| 17 | 1.655120 | 45.038119 |
|
|||
|
|
| 18 | 1.690802 | 46.009070 |
|
|||
|
|
| 19 | 1.700333 | 46.268411 |
|
|||
|
|
| 20 | 1.765738 | 48.048192 |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
*** Quasiparticle energies obtained by linearization ***
|
|||
|
|
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
Unrestricted one-shot G0W0 calculation (eV)
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
| | e_HF | Sig_c | Z | e_QP |
|
|||
|
|
| #| up dw | up dw | up dw | up dw |
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
| 1| -16.990855 -16.990855| -0.328941 -0.328941| 0.954362 0.954362| -17.304784 -17.304784|
|
|||
|
|
| 2| 4.170574 4.170574| -0.210865 -0.210865| 0.993743 0.993743| 3.961028 3.961028|
|
|||
|
|
| 3| 5.567885 5.567885| -0.204950 -0.204950| 0.994334 0.994334| 5.364096 5.364096|
|
|||
|
|
| 4| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568|
|
|||
|
|
| 5| 12.694758 12.694758| -0.534062 -0.534062| 0.987132 0.987132| 12.167568 12.167568|
|
|||
|
|
| 6| 14.190423 14.190423| -0.678660 -0.678660| 0.980373 0.980373| 13.525083 13.525083|
|
|||
|
|
| 7| 20.747883 20.747883| -0.704158 -0.704158| 0.961349 0.961349| 20.070941 20.070941|
|
|||
|
|
| 8| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871|
|
|||
|
|
| 9| 21.163607 21.163607| -0.552420 -0.552420| 0.980660 0.980660| 20.621871 20.621871|
|
|||
|
|
| 10| 28.047264 28.047264| -1.255048 -1.255048| 0.812794 0.812794| 27.027168 27.027168|
|
|||
|
|
| 11| 29.018215 29.018215| -0.346283 -0.346283| 0.986622 0.986622| 28.676565 28.676565|
|
|||
|
|
| 12| 37.961675 37.961675| -7.994739 -7.994739| 0.040566 0.040566| 37.637357 37.637357|
|
|||
|
|
| 13| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504|
|
|||
|
|
| 14| 46.366875 46.366875| -1.154768 -1.154768| 0.930378 0.930378| 45.292504 45.292504|
|
|||
|
|
| 15| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052|
|
|||
|
|
| 16| 53.343454 53.343454| -0.615503 -0.615503| 0.895855 0.895855| 52.792052 52.792052|
|
|||
|
|
| 17| 56.906893 56.906893| -1.138887 -1.138887| 0.830112 0.830112| 55.961489 55.961489|
|
|||
|
|
| 18| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432|
|
|||
|
|
| 19| 60.229573 60.229573| -1.349462 -1.349462| 0.754479 0.754479| 59.211432 59.211432|
|
|||
|
|
| 20| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628|
|
|||
|
|
| 21| 70.127136 70.127136| -1.171641 -1.171641| 0.914536 0.914536| 69.055628 69.055628|
|
|||
|
|
| 22| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579|
|
|||
|
|
| 23| 70.518533 70.518533| -0.461831 -0.461831| 0.235918 0.235918| 70.409579 70.409579|
|
|||
|
|
| 24| 72.957356 72.957356| -1.602775 -1.602775| 0.857979 0.857979| 71.582209 71.582209|
|
|||
|
|
| 25| 78.799753 78.799753| 24.812262 24.812262| 0.007770 0.007770| 78.992541 78.992541|
|
|||
|
|
| 26| 89.562007 89.562007| -0.450302 -0.450302| 0.394532 0.394532| 89.384349 89.384349|
|
|||
|
|
| 27| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006|
|
|||
|
|
| 28| 92.394881 92.394881| -3.731287 -3.731287| 0.060267 0.060267| 92.170006 92.170006|
|
|||
|
|
| 29| 94.540724 94.540724| -4.386127 -4.386127| 0.188284 0.188284| 93.714885 93.714885|
|
|||
|
|
| 30| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461|
|
|||
|
|
| 31| 114.743788 114.743788| -1.208678 -1.208678| 0.567006 0.567006| 114.058461 114.058461|
|
|||
|
|
| 32| 125.663558 125.663558| 0.023248 0.023248| 0.349705 0.349705| 125.671688 125.671688|
|
|||
|
|
| 33| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833|
|
|||
|
|
| 34| 138.508298 138.508298| 0.424589 0.424589| 0.111955 0.111955| 138.555833 138.555833|
|
|||
|
|
| 35| 141.838196 141.838196| -1.140159 -1.140159| 0.545062 0.545062| 141.216739 141.216739|
|
|||
|
|
| 36| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866|
|
|||
|
|
| 37| 155.314812 155.314812| -0.470018 -0.470018| 0.914744 0.914744| 154.884866 154.884866|
|
|||
|
|
| 38| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383|
|
|||
|
|
| 39| 176.536795 176.536795| -2.129993 -2.129993| 0.749022 0.749022| 174.941383 174.941383|
|
|||
|
|
| 40| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740|
|
|||
|
|
| 41| 187.484153 187.484153| -4.188393 -4.188393| 0.311913 0.311913| 186.177740 186.177740|
|
|||
|
|
| 42| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944|
|
|||
|
|
| 43| 198.388424 198.388424| -1.697572 -1.697572| 0.895090 0.895090| 196.868944 196.868944|
|
|||
|
|
| 44| 199.845229 199.845229| -5.836394 -5.836394| 0.092288 0.092288| 199.306599 199.306599|
|
|||
|
|
| 45| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181|
|
|||
|
|
| 46| 200.970565 200.970565| -2.129460 -2.129460| 0.673121 0.673121| 199.537181 199.537181|
|
|||
|
|
| 47| 205.615112 205.615112| 7.104331 7.104331| 0.030241 0.030241| 205.829955 205.829955|
|
|||
|
|
| 48| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405|
|
|||
|
|
| 49| 212.556695 212.556695| -1.734730 -1.734730| 0.702294 0.702294| 211.338405 211.338405|
|
|||
|
|
| 50| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982|
|
|||
|
|
| 51| 216.344010 216.344010| -5.630539 -5.630539| 0.178674 0.178674| 215.337982 215.337982|
|
|||
|
|
| 52| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282|
|
|||
|
|
| 53| 233.486435 233.486435| 2.663869 2.663869| 0.105804 0.105804| 233.768282 233.768282|
|
|||
|
|
| 54| 241.421975 241.421975| -1.694684 -1.694684| 0.510098 0.510098| 240.557520 240.557520|
|
|||
|
|
| 55| 257.399679 257.399679| -2.378541 -2.378541| 0.777117 0.777117| 255.551273 255.551273|
|
|||
|
|
| 56| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437|
|
|||
|
|
| 57| 268.645004 268.645004| 0.197177 0.197177| 0.276060 0.276060| 268.699437 268.699437|
|
|||
|
|
| 58| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226|
|
|||
|
|
| 59| 269.739920 269.739920| -0.239808 -0.239808| 0.624225 0.624225| 269.590226 269.590226|
|
|||
|
|
| 60| 269.895264 269.895264| -1.983820 -1.983820| 0.869901 0.869901| 268.169537 268.169537|
|
|||
|
|
| 61| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190|
|
|||
|
|
| 62| 270.849561 270.849561| -4.820641 -4.820641| 0.106287 0.106287| 270.337190 270.337190|
|
|||
|
|
| 63| 281.031723 281.031723| -2.450771 -2.450771| 0.390624 0.390624| 280.074392 280.074392|
|
|||
|
|
| 64| 359.354090 359.354090| -1.567694 -1.567694| 0.532649 0.532649| 358.519060 358.519060|
|
|||
|
|
| 65| 366.338174 366.338174| -1.227576 -1.227576| 0.576922 0.576922| 365.629959 365.629959|
|
|||
|
|
| 66| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251|
|
|||
|
|
| 67| 374.656099 374.656099| -0.938970 -0.938970| 0.476957 0.476957| 374.208251 374.208251|
|
|||
|
|
| 68| 468.878955 468.878955| 5.292432 5.292432| 0.035925 0.035925| 469.069086 469.069086|
|
|||
|
|
| 69| 729.817999 729.817999| -2.084225 -2.084225| 0.943690 0.943690| 727.851138 727.851138|
|
|||
|
|
| 70| 769.692319 769.692319| -0.861219 -0.861219| 0.686626 0.686626| 769.100984 769.100984|
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
UG0W0 HOMO energy: -17.304784 eV
|
|||
|
|
UG0W0 LUMO energy: 3.961028 eV
|
|||
|
|
UG0W0 HOMO-LUMO gap : 21.265812 eV
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
RPA@UG0W0 total energy : -1.185203 au
|
|||
|
|
RPA@UG0W0 correlation energy: -0.057721 au
|
|||
|
|
GM@UG0W0 total energy : -1.235500 au
|
|||
|
|
GM@UG0W0 correlation energy: -0.108019 au
|
|||
|
|
--------------------------------------------------------------------------------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
BSE@UGW calculation: spin-conserved manifold
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
| 1 | 0.444885 | 12.105937 |
|
|||
|
|
| 2 | 0.530238 | 14.428504 |
|
|||
|
|
| 3 | 0.535730 | 14.577957 |
|
|||
|
|
| 4 | 0.611208 | 16.631803 |
|
|||
|
|
| 5 | 0.652358 | 17.751568 |
|
|||
|
|
| 6 | 0.652358 | 17.751568 |
|
|||
|
|
| 7 | 0.752280 | 20.470581 |
|
|||
|
|
| 8 | 0.770327 | 20.961674 |
|
|||
|
|
| 9 | 0.770327 | 20.961674 |
|
|||
|
|
| 10 | 0.876226 | 23.843331 |
|
|||
|
|
| 11 | 1.003956 | 27.319037 |
|
|||
|
|
| 12 | 1.024549 | 27.879406 |
|
|||
|
|
| 13 | 1.024549 | 27.879406 |
|
|||
|
|
| 14 | 1.050749 | 28.592330 |
|
|||
|
|
| 15 | 1.055867 | 28.731614 |
|
|||
|
|
| 16 | 1.055867 | 28.731614 |
|
|||
|
|
| 17 | 1.209988 | 32.925447 |
|
|||
|
|
| 18 | 1.325424 | 36.066631 |
|
|||
|
|
| 19 | 1.360206 | 37.013089 |
|
|||
|
|
| 20 | 1.370570 | 37.295101 |
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
---------------------------------------------------------------
|
|||
|
|
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 -0.000004 0.000000 0.000000
|
|||
|
|
3 -0.000000 0.000000 -1.084220 1.175534 0.419846
|
|||
|
|
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|||
|
|
5 0.000000 0.000000 0.000000 0.000000 0.000000
|
|||
|
|
6 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|||
|
|
7 0.000000 0.000000 0.000000 0.000000 0.000000
|
|||
|
|
8 0.730304 0.880335 0.000000 1.308334 0.671897
|
|||
|
|
9 0.880335 -0.730304 0.000000 1.308334 0.671897
|
|||
|
|
10 0.000000 -0.000000 -0.751799 0.565202 0.330163
|
|||
|
|
11 0.000000 0.000000 0.000000 0.000000 0.000000
|
|||
|
|
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 0.000000 0.000000 0.000000
|
|||
|
|
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 0.000000 0.000000 0.000000
|
|||
|
|
19 0.000000 -0.000000 0.000000 0.000000 0.000000
|
|||
|
|
20 0.000000 -0.000000 0.015569 0.000242 0.000221
|
|||
|
|
---------------------------------------------------------------
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 1: 12.105937 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = 0.653001
|
|||
|
|
1A -> 6A = 0.267370
|
|||
|
|
1B -> 2B = -0.653001
|
|||
|
|
1B -> 6B = -0.267370
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 2: 14.428504 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 3A = -0.698651
|
|||
|
|
1B -> 3B = 0.698651
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 3: 14.577957 eV f = 0.4198 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = -0.704553
|
|||
|
|
1B -> 2B = -0.704553
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 4: 16.631803 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 3A = -0.706966
|
|||
|
|
1B -> 3B = -0.706966
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 5: 17.751568 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = 0.675562
|
|||
|
|
1A -> 5A = -0.199574
|
|||
|
|
1B -> 4B = -0.702286
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 6: 17.751568 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = -0.199574
|
|||
|
|
1A -> 5A = -0.675562
|
|||
|
|
1B -> 5B = -0.702286
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 7: 20.470581 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 2A = 0.271234
|
|||
|
|
1A -> 6A = -0.645333
|
|||
|
|
1B -> 2B = -0.271234
|
|||
|
|
1B -> 6B = 0.645333
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 8: 20.961674 eV f = 0.6719 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = -0.524266
|
|||
|
|
1A -> 5A = 0.474441
|
|||
|
|
1B -> 4B = -0.659129
|
|||
|
|
1B -> 5B = -0.255926
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 9: 20.961674 eV f = 0.6719 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 4A = 0.474441
|
|||
|
|
1A -> 5A = 0.524266
|
|||
|
|
1B -> 4B = 0.255926
|
|||
|
|
1B -> 5B = -0.659129
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 10: 23.843331 eV f = 0.3302 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 6A = -0.704780
|
|||
|
|
1B -> 6B = -0.704780
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 11: 27.319037 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 7A = -0.702662
|
|||
|
|
1B -> 7B = 0.702662
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 12: 27.879406 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 8A = 0.705083
|
|||
|
|
1B -> 8B = -0.705593
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 13: 27.879406 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 9A = 0.705083
|
|||
|
|
1B -> 9B = -0.705593
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 14: 28.592330 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 7A = 0.700839
|
|||
|
|
1B -> 7B = 0.700839
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 15: 28.731614 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 8A = 0.686569
|
|||
|
|
1A -> 9A = -0.167759
|
|||
|
|
1B -> 8B = 0.698527
|
|||
|
|
1B -> 9B = -0.107615
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 16: 28.731614 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 8A = 0.167759
|
|||
|
|
1A -> 9A = 0.686569
|
|||
|
|
1B -> 8B = 0.107615
|
|||
|
|
1B -> 9B = 0.698527
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 17: 32.925447 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 10A = 0.699954
|
|||
|
|
1B -> 10B = 0.699954
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 18: 36.066631 eV f = 0.0000 <S**2> = 0.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 10A = 0.701000
|
|||
|
|
1B -> 10B = -0.701000
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 19: 37.013089 eV f = 0.0000 <S**2> = 2.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 11A = -0.706543
|
|||
|
|
1B -> 11B = -0.706543
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
Excitation n. 20: 37.295101 eV f = 0.0002 <S**2> = -.0000
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
1A -> 11A = -0.706710
|
|||
|
|
1B -> 11B = 0.706710
|
|||
|
|
|
|||
|
|
Thomas-Reiche-Kuhn sum rule = 2.094024
|
|||
|
|
|
|||
|
|
|
|||
|
|
-------------------------------------------------------------------------------
|
|||
|
|
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
|||
|
|
Tr@BSE@UG0W0 total energy = -1.1274819193
|
|||
|
|
-------------------------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Total CPU time for G0W0 = 0.559 seconds
|
|||
|
|
|
|||
|
|
Total CPU time for QuAcK = 20.291 seconds
|
|||
|
|
|