2660 lines
195 KiB
Plaintext
2660 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000099 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.521712 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 2
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Number of spin-down electron 0
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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 = 1.120 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 | -0.6794010870 | -0.7515212843 | 1.000000 |
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| 2 | -0.7148285778 | -0.6727136386 | 0.011934 |
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| 3 | -0.7191534954 | -0.6486400462 | 0.005947 |
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| 4 | -0.7200313389 | -0.6403131539 | 0.003921 |
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||
| 5 | -0.7202603253 | -0.6370235243 | 0.002237 |
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| 6 | -0.7203260350 | -0.6355843852 | 0.001365 |
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||
| 7 | -0.7203458825 | -0.6349130249 | 0.000833 |
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||
| 8 | -0.7203521258 | -0.6345883512 | 0.000508 |
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||
| 9 | -0.7203541615 | -0.6344283245 | 0.000309 |
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||
| 10 | -0.7203548464 | -0.6343486762 | 0.000189 |
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| 11 | -0.7203550827 | -0.6343088365 | 0.000115 |
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||
| 12 | -0.7203551660 | -0.6342888586 | 0.000070 |
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||
| 13 | -0.7203551958 | -0.6342788277 | 0.000043 |
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||
| 14 | -0.7203552065 | -0.6342737879 | 0.000026 |
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||
| 15 | -0.7203552105 | -0.6342712550 | 0.000016 |
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||
| 16 | -0.7203552119 | -0.6342699817 | 0.000010 |
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||
| 17 | -0.7203552124 | -0.6342693416 | 0.000006 |
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||
| 18 | -0.7203552126 | -0.6342690198 | 0.000004 |
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||
| 19 | -0.7203552127 | -0.6342688580 | 0.000002 |
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||
| 20 | -0.7203552127 | -0.6342687766 | 0.000001 |
|
||
| 21 | -0.7203552127 | -0.6342687357 | 0.000001 |
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||
| 22 | -0.7203552128 | -0.6342687152 | 0.000000 |
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||
| 23 | -0.7203552128 | -0.6342687048 | 0.000000 |
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||
| 24 | -0.7203552128 | -0.6342686997 | 0.000000 |
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||
| 25 | -0.7203552128 | -0.6342686970 | 0.000000 |
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||
| 26 | -0.7203552128 | -0.6342686957 | 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: -1.9016020417 au
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One-electron a energy: -1.9016020417 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.2112945918 au
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||
Kinetic a energy: 1.2112945918 au
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||
Kinetic b energy: 0.0000000000 au
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||
Potential energy: -3.1128966335 au
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||
Potential a energy: -3.1128966335 au
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||
Potential b energy: 0.0000000000 au
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||
-------------------------------------------------
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Two-electron energy: 0.3671280432 au
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||
Two-electron aa energy: 0.3671280432 au
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||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0013967390 au
|
||
Hartree aa energy: 1.0013967390 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6342686957 au
|
||
Exchange a energy: -0.6342686957 au
|
||
Exchange b energy: 0.0000000000 au
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||
-------------------------------------------------
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||
Electronic energy: -1.5344739984 au
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||
Nuclear repulsion: 0.8141187857 au
|
||
UHF energy: -0.7203552128 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -5.144312 eV
|
||
UHF LUMO a energy: 3.652829 eV
|
||
UHF HOMOa-LUMOa gap: 8.797141 eV
|
||
-------------------------------------------------
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||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -4.642016 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
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||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
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||
Dipole moment (Debye)
|
||
X Y Z Tot.
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-0.000000 0.000000 -0.000000 0.000000
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||
-------------------------------------------------
|
||
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||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
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||
1 1.03083936 -0.48592851 0.07426860 -0.00000093 0.00000000
|
||
2 -0.01083572 -0.22371857 -0.08151644 0.00001682 -0.00000007
|
||
3 -0.29260946 -0.04263954 1.15960079 -0.00002262 0.00000010
|
||
4 -0.27029221 -1.76894967 -1.03568408 0.00004019 -0.00000017
|
||
5 -0.00000000 0.00000003 0.00000000 0.10440301 0.38978943
|
||
6 -0.00000001 0.00000013 0.00000001 0.38978943 -0.10440301
|
||
7 0.00416545 0.03030990 -0.03140643 -0.00000102 0.00000000
|
||
8 0.00000000 -0.00000012 -0.00000001 -0.36665791 -1.36892003
|
||
9 0.00000001 -0.00000045 -0.00000002 -1.36892003 0.36665791
|
||
10 0.03714796 -0.15233318 0.16790331 0.00001113 -0.00000005
|
||
11 -0.00000002 0.00000008 0.00000001 0.19912302 0.74342729
|
||
12 -0.00000007 0.00000029 0.00000006 0.74342729 -0.19912302
|
||
13 -0.01459022 0.01025352 -0.02365172 0.00000447 -0.00000002
|
||
14 -0.00012061 -0.00063292 -0.01170767 0.00000005 -0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000000 0.00000000 0.00000000 -0.00036058 -0.00134623
|
||
17 -0.00012061 -0.00063292 -0.01170767 0.00000005 -0.00000000
|
||
18 -0.00000000 -0.00000000 0.00000000 -0.00134623 0.00036058
|
||
19 0.00423718 -0.00394916 -0.02237103 0.00000058 -0.00000000
|
||
20 0.00636512 -0.03361072 -0.15254493 0.00000306 -0.00000001
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00000000 0.00000000 0.00000000 0.00316445 0.01181448
|
||
23 0.00636512 -0.03361072 -0.15254493 0.00000306 -0.00000001
|
||
24 -0.00000001 0.00000001 0.00000000 0.01181448 -0.00316445
|
||
25 0.00426776 -0.07364574 -0.18407991 0.00000659 -0.00000003
|
||
26 -0.00000000 0.00000005 0.00000000 0.15229639 0.56859969
|
||
27 -0.00000000 0.00000008 0.00000000 0.25428551 -0.06810901
|
||
28 -0.00351207 0.01522359 -0.02520100 -0.00000074 0.00000000
|
||
29 -0.00000000 0.00000002 0.00000000 0.06810901 0.25428551
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000000 0.00000002 0.00000000 0.06781947 0.25320451
|
||
32 -0.00000001 0.00000019 0.00000001 0.56859969 -0.15229639
|
||
33 -0.00351207 0.01522359 -0.02520100 -0.00000074 0.00000000
|
||
34 -0.00000000 0.00000008 0.00000000 0.25320451 -0.06781947
|
||
35 -0.00642323 0.03162504 -0.09045673 -0.00000134 0.00000001
|
||
36 1.03083936 0.48592851 0.07426860 0.00000093 -0.00000000
|
||
37 -0.01083572 0.22371857 -0.08151644 -0.00001682 0.00000007
|
||
38 -0.29260946 0.04263954 1.15960079 0.00002262 -0.00000010
|
||
39 -0.27029221 1.76894967 -1.03568408 -0.00004019 0.00000017
|
||
40 0.00000000 0.00000003 -0.00000000 0.10440301 0.38978943
|
||
41 0.00000001 0.00000013 -0.00000001 0.38978943 -0.10440301
|
||
42 -0.00416545 0.03030990 0.03140643 -0.00000102 0.00000000
|
||
43 -0.00000000 -0.00000012 0.00000001 -0.36665791 -1.36892003
|
||
44 -0.00000001 -0.00000045 0.00000002 -1.36892003 0.36665791
|
||
45 -0.03714796 -0.15233318 -0.16790331 0.00001113 -0.00000005
|
||
46 0.00000002 0.00000008 -0.00000001 0.19912302 0.74342729
|
||
47 0.00000007 0.00000029 -0.00000006 0.74342729 -0.19912302
|
||
48 0.01459022 0.01025352 0.02365172 0.00000447 -0.00000002
|
||
49 -0.00012061 0.00063292 -0.01170767 -0.00000005 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 0.00000000 0.00000000 0.00036058 0.00134623
|
||
52 -0.00012061 0.00063292 -0.01170767 -0.00000005 0.00000000
|
||
53 -0.00000000 0.00000000 0.00000000 0.00134623 -0.00036058
|
||
54 0.00423718 0.00394916 -0.02237103 -0.00000058 0.00000000
|
||
55 0.00636512 0.03361072 -0.15254493 -0.00000306 0.00000001
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
57 -0.00000000 -0.00000000 0.00000000 -0.00316445 -0.01181448
|
||
58 0.00636512 0.03361072 -0.15254493 -0.00000306 0.00000001
|
||
59 -0.00000001 -0.00000001 0.00000000 -0.01181448 0.00316445
|
||
60 0.00426776 0.07364574 -0.18407991 -0.00000659 0.00000003
|
||
61 0.00000000 0.00000005 -0.00000000 0.15229639 0.56859969
|
||
62 0.00000000 0.00000008 -0.00000000 0.25428551 -0.06810901
|
||
63 0.00351207 0.01522359 0.02520100 -0.00000074 0.00000000
|
||
64 0.00000000 0.00000002 -0.00000000 0.06810901 0.25428551
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000002 -0.00000000 0.06781947 0.25320451
|
||
67 0.00000001 0.00000019 -0.00000001 0.56859969 -0.15229639
|
||
68 0.00351207 0.01522359 0.02520100 -0.00000074 0.00000000
|
||
69 0.00000000 0.00000008 -0.00000000 0.25320451 -0.06781947
|
||
70 0.00642323 0.03162504 0.09045673 -0.00000134 0.00000001
|
||
6 7 8 9 10
|
||
1 -0.11852075 -0.24649541 0.00000000 -0.00000000 -1.62236837
|
||
2 1.81553397 0.18842362 -0.00000014 0.00000002 -0.79170075
|
||
3 -2.43672662 1.49155037 -0.00000046 0.00000008 3.86769078
|
||
4 4.24888862 -0.56363691 0.00000022 -0.00000004 -0.32092827
|
||
5 -0.00000096 -0.00000006 -0.05116087 0.54672937 0.00000000
|
||
6 -0.00000365 -0.00000022 -0.54672937 -0.05116087 0.00000001
|
||
7 -0.10851680 -0.42046972 0.00000019 -0.00000003 0.04350047
|
||
8 0.00000337 0.00000018 0.16098262 -1.72033680 -0.00000001
|
||
9 0.00001282 0.00000067 1.72033680 0.16098262 -0.00000003
|
||
10 1.19924446 1.59286497 -0.00000071 0.00000012 -0.16941092
|
||
11 -0.00000183 -0.00000028 -0.22465750 2.40079683 0.00000003
|
||
12 -0.00000693 -0.00000106 -2.40079683 -0.22465750 0.00000012
|
||
13 0.48891952 -1.84665384 0.00000088 -0.00000015 0.64739072
|
||
14 0.00585216 -0.01476369 0.00000001 -0.00000000 -0.02706426
|
||
15 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 -0.00223571 0.02389189 0.00000000
|
||
17 0.00585216 -0.01476369 0.00000000 -0.00000000 -0.02706426
|
||
18 0.00000001 -0.00000001 -0.02389189 -0.00223571 0.00000000
|
||
19 0.06209844 -0.02444302 0.00000001 -0.00000000 -0.07798711
|
||
20 0.32970424 -0.04901907 -0.00000002 -0.00000000 -0.65896899
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
22 -0.00000003 -0.00000004 -0.03024399 0.32320160 0.00000001
|
||
23 0.32970424 -0.04901907 -0.00000001 0.00000000 -0.65896899
|
||
24 -0.00000011 -0.00000016 -0.32320160 -0.03024399 0.00000003
|
||
25 0.71140324 -0.43367204 0.00000019 -0.00000003 -0.61933922
|
||
26 -0.00000140 -0.00000008 -0.07066893 0.75520173 0.00000000
|
||
27 -0.00000238 -0.00000014 -0.33773648 -0.03160410 0.00000001
|
||
28 -0.07963266 -0.27177808 0.00000012 -0.00000002 0.02906649
|
||
29 -0.00000063 -0.00000004 -0.03160410 0.33773648 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 -0.00000062 -0.00000005 -0.03854235 0.41188183 0.00000000
|
||
32 -0.00000532 -0.00000031 -0.75520173 -0.07066893 0.00000001
|
||
33 -0.07963266 -0.27177808 0.00000012 -0.00000002 0.02906649
|
||
34 -0.00000237 -0.00000017 -0.41188183 -0.03854235 0.00000001
|
||
35 -0.14391776 -0.73649720 0.00000033 -0.00000005 -0.02504998
|
||
36 0.11852075 -0.24649541 0.00000000 -0.00000000 -1.62236837
|
||
37 -1.81553397 0.18842362 -0.00000014 0.00000002 -0.79170075
|
||
38 2.43672662 1.49155037 -0.00000046 0.00000008 3.86769078
|
||
39 -4.24888862 -0.56363691 0.00000022 -0.00000004 -0.32092827
|
||
40 -0.00000096 0.00000006 0.05116087 -0.54672937 -0.00000000
|
||
41 -0.00000365 0.00000022 0.54672937 0.05116087 -0.00000001
|
||
42 -0.10851680 0.42046972 -0.00000019 0.00000003 -0.04350047
|
||
43 0.00000337 -0.00000018 -0.16098262 1.72033680 0.00000001
|
||
44 0.00001282 -0.00000067 -1.72033680 -0.16098262 0.00000003
|
||
45 1.19924446 -1.59286497 0.00000071 -0.00000012 0.16941092
|
||
46 -0.00000183 0.00000028 0.22465750 -2.40079683 -0.00000003
|
||
47 -0.00000693 0.00000106 2.40079683 0.22465750 -0.00000012
|
||
48 0.48891952 1.84665384 -0.00000088 0.00000015 -0.64739072
|
||
49 -0.00585216 -0.01476369 0.00000001 -0.00000000 -0.02706426
|
||
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000000 -0.00223571 0.02389189 0.00000000
|
||
52 -0.00585216 -0.01476369 0.00000000 -0.00000000 -0.02706426
|
||
53 -0.00000001 -0.00000001 -0.02389189 -0.00223571 0.00000000
|
||
54 -0.06209844 -0.02444302 0.00000001 -0.00000000 -0.07798711
|
||
55 -0.32970424 -0.04901907 -0.00000002 -0.00000000 -0.65896899
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000001 0.00000000
|
||
57 0.00000003 -0.00000004 -0.03024399 0.32320160 0.00000001
|
||
58 -0.32970424 -0.04901907 -0.00000001 0.00000000 -0.65896899
|
||
59 0.00000011 -0.00000016 -0.32320160 -0.03024399 0.00000003
|
||
60 -0.71140324 -0.43367204 0.00000019 -0.00000003 -0.61933922
|
||
61 -0.00000140 0.00000008 0.07066893 -0.75520173 -0.00000000
|
||
62 -0.00000238 0.00000014 0.33773648 0.03160410 -0.00000001
|
||
63 -0.07963266 0.27177808 -0.00000012 0.00000002 -0.02906649
|
||
64 -0.00000063 0.00000004 0.03160410 -0.33773648 -0.00000000
|
||
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57 0.00356592 -0.67340428 -0.00000000 -0.00000002 0.00000000
|
||
58 -0.00000001 0.00000001 -0.27807248 0.83326230 -4.99470952
|
||
59 0.67340428 0.00356592 -0.00000000 -0.00000006 0.00000000
|
||
60 0.00000005 -0.00000000 -1.84749002 2.66232322 -21.85847426
|
||
61 0.02844288 -5.37127830 0.00000001 -0.00000000 -0.00000000
|
||
62 2.40210868 0.01272004 0.00000001 -0.00000001 -0.00000000
|
||
63 0.00000008 -0.00000002 -0.22165780 0.27373741 -12.57545231
|
||
64 0.01272004 -2.40210868 0.00000000 -0.00000000 -0.00000000
|
||
65 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.01182630 -2.23332978 0.00000000 0.00000001 -0.00000000
|
||
67 5.37127830 0.02844288 0.00000003 -0.00000001 -0.00000001
|
||
68 0.00000008 -0.00000002 -0.22165780 0.27373741 -12.57545231
|
||
69 2.23332978 0.01182630 0.00000002 0.00000005 -0.00000001
|
||
70 0.00000016 -0.00000003 1.11726923 -1.27495200 -24.05524950
|
||
66 67 68 69 70
|
||
1 0.00000001 0.00000008 -8.39011563 60.92197580 62.68838140
|
||
2 -0.00000002 -0.00000019 -29.75862522 -26.77223618 -39.02733182
|
||
3 -0.00000001 -0.00000008 9.72407135 -33.82637668 -42.77838373
|
||
4 -0.00000000 -0.00000002 1.16023511 -17.59121739 -17.16807087
|
||
5 1.03644127 0.18384568 0.00000000 0.00000000 0.00000000
|
||
6 -0.18384568 1.03644127 0.00000000 0.00000000 0.00000000
|
||
7 -0.00000000 -0.00000003 15.99511303 0.41920798 3.10430882
|
||
8 2.61570501 0.46397811 0.00000000 -0.00000000 -0.00000000
|
||
9 -0.46397811 2.61570501 0.00000000 -0.00000001 -0.00000000
|
||
10 0.00000000 0.00000004 -64.35540918 -0.26864529 -12.10221938
|
||
11 0.77723821 0.13786781 0.00000000 0.00000000 0.00000000
|
||
12 -0.13786781 0.77723821 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000001 -0.62170519 -0.66161298 -2.60697646
|
||
14 0.00000000 0.00000003 -0.88212295 3.69315143 3.59875242
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 2.29966051 0.40791761 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000003 -0.88212295 3.69315143 3.59875242
|
||
18 -0.40791761 2.29966051 0.00000000 0.00000000 0.00000000
|
||
19 0.00000001 0.00000006 0.35852292 2.83594047 4.47200807
|
||
20 0.00000000 0.00000002 -5.61719933 2.92964722 2.76206432
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 1.90360374 0.33766440 0.00000000 -0.00000000 0.00000000
|
||
23 0.00000000 0.00000002 -5.61719933 2.92964722 2.76206432
|
||
24 -0.33766440 1.90360374 0.00000000 -0.00000000 0.00000000
|
||
25 0.00000001 0.00000008 -13.35410783 1.51305505 0.14694486
|
||
26 -0.06809425 -0.01207867 -0.00000000 0.00000000 0.00000000
|
||
27 0.00540175 -0.03045267 -0.00000000 0.00000000 0.00000000
|
||
28 -0.00000000 -0.00000001 9.61240258 0.16765997 1.06236586
|
||
29 -0.03045267 -0.00540175 0.00000000 0.00000000 0.00000000
|
||
30 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.84560858 0.32737713 0.00000000 0.00000000 0.00000000
|
||
32 0.01207867 -0.06809425 -0.00000000 0.00000001 0.00000000
|
||
33 -0.00000000 -0.00000001 9.61240258 0.16765997 1.06236586
|
||
34 -0.32737713 1.84560858 -0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000004 20.90184589 -1.24653284 3.06193746
|
||
36 0.00000001 0.00000008 8.39011563 60.92197579 -62.68838140
|
||
37 -0.00000002 -0.00000019 29.75862522 -26.77223618 39.02733182
|
||
38 -0.00000001 -0.00000008 -9.72407136 -33.82637668 42.77838373
|
||
39 -0.00000000 -0.00000002 -1.16023511 -17.59121739 17.16807087
|
||
40 -1.03644127 -0.18384568 0.00000000 -0.00000000 0.00000000
|
||
41 0.18384568 -1.03644127 0.00000000 -0.00000000 0.00000000
|
||
42 0.00000000 0.00000003 15.99511303 -0.41920798 3.10430882
|
||
43 -2.61570501 -0.46397811 0.00000000 0.00000000 -0.00000000
|
||
44 0.46397811 -2.61570501 0.00000000 0.00000001 -0.00000000
|
||
45 -0.00000000 -0.00000004 -64.35540918 0.26864529 -12.10221938
|
||
46 -0.77723821 -0.13786781 0.00000000 -0.00000000 0.00000000
|
||
47 0.13786781 -0.77723821 0.00000000 -0.00000000 0.00000000
|
||
48 -0.00000000 -0.00000001 -0.62170519 0.66161298 -2.60697646
|
||
49 0.00000000 0.00000003 0.88212295 3.69315143 -3.59875242
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 2.29966051 0.40791761 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000003 0.88212295 3.69315143 -3.59875242
|
||
53 -0.40791761 2.29966051 0.00000000 0.00000000 0.00000000
|
||
54 0.00000001 0.00000006 -0.35852292 2.83594047 -4.47200807
|
||
55 0.00000000 0.00000002 5.61719933 2.92964722 -2.76206432
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 1.90360374 0.33766440 0.00000000 -0.00000000 0.00000000
|
||
58 0.00000000 0.00000002 5.61719933 2.92964722 -2.76206432
|
||
59 -0.33766440 1.90360374 0.00000000 -0.00000000 0.00000000
|
||
60 0.00000001 0.00000008 13.35410783 1.51305505 -0.14694486
|
||
61 0.06809425 0.01207867 -0.00000000 -0.00000000 0.00000000
|
||
62 -0.00540175 0.03045267 -0.00000000 -0.00000000 0.00000000
|
||
63 0.00000000 0.00000001 9.61240258 -0.16765998 1.06236586
|
||
64 0.03045267 0.00540175 0.00000000 -0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.84560858 -0.32737713 0.00000000 -0.00000000 0.00000000
|
||
67 -0.01207867 0.06809425 -0.00000000 -0.00000001 0.00000000
|
||
68 0.00000000 0.00000001 9.61240258 -0.16765998 1.06236586
|
||
69 0.32737713 -1.84560858 0.00000000 -0.00000000 0.00000000
|
||
70 -0.00000000 -0.00000004 20.90184589 1.24653284 3.06193746
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.80265942 -0.34367534 0.15231124 0.00000000 0.00000002
|
||
2 -0.06156484 -0.97081152 -0.11715587 0.00000001 0.00000056
|
||
3 -0.23174556 0.17147947 1.44612019 -0.00000004 -0.00000172
|
||
4 -0.03634272 -3.28597460 -1.13334106 0.00000003 0.00000126
|
||
5 0.00000000 -0.00000001 -0.00000001 -0.43492640 -0.10406749
|
||
6 0.00000000 -0.00000004 -0.00000002 0.10406749 -0.43492640
|
||
7 0.01136550 0.07378630 -0.06949713 -0.00000000 -0.00000003
|
||
8 -0.00000000 0.00000004 0.00000002 1.55839775 0.37288734
|
||
9 -0.00000000 0.00000014 0.00000008 -0.37288734 1.55839775
|
||
10 -0.01380205 -0.67568318 0.31232280 0.00000001 0.00000034
|
||
11 0.00000001 -0.00000002 -0.00000002 -0.78674129 -0.18824839
|
||
12 0.00000006 -0.00000007 -0.00000008 0.18824839 -0.78674129
|
||
13 0.04561453 -0.41597009 -0.16966249 -0.00000000 -0.00000014
|
||
14 0.00224337 -0.00234213 -0.01308783 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00000000 -0.00000000 0.00300634 0.00071934
|
||
17 0.00224337 -0.00234213 -0.01308783 -0.00000000 0.00000000
|
||
18 0.00000000 -0.00000000 -0.00000000 -0.00071934 0.00300634
|
||
19 0.00401570 -0.03199986 -0.02688858 0.00000000 0.00000002
|
||
20 0.00612523 -0.15230555 -0.17882095 -0.00000001 0.00000013
|
||
21 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
22 0.00000000 0.00000000 -0.00000000 -0.01754244 -0.00419749
|
||
23 0.00612523 -0.15230555 -0.17882095 0.00000001 0.00000010
|
||
24 0.00000001 0.00000001 -0.00000001 0.00419749 -0.01754244
|
||
25 0.01074766 -0.36543102 -0.24769386 0.00000000 0.00000022
|
||
26 0.00000000 -0.00000002 -0.00000001 -0.63794432 -0.15264483
|
||
27 0.00000000 -0.00000003 -0.00000002 0.06826484 -0.28529737
|
||
28 0.00409027 0.05058961 -0.04997895 -0.00000000 -0.00000002
|
||
29 0.00000000 -0.00000001 -0.00000000 -0.28529737 -0.06826484
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
31 0.00000000 -0.00000001 -0.00000000 -0.28479382 -0.06814436
|
||
32 0.00000001 -0.00000006 -0.00000003 0.15264483 -0.63794432
|
||
33 0.00409027 0.05058961 -0.04997895 0.00000000 -0.00000002
|
||
34 0.00000000 -0.00000003 -0.00000002 0.06814436 -0.28479382
|
||
35 0.01119396 0.09152041 -0.16258118 -0.00000000 -0.00000004
|
||
36 0.80265942 0.34367534 0.15231124 -0.00000000 -0.00000002
|
||
37 -0.06156484 0.97081152 -0.11715587 -0.00000001 -0.00000056
|
||
38 -0.23174556 -0.17147947 1.44612019 0.00000004 0.00000172
|
||
39 -0.03634272 3.28597460 -1.13334106 -0.00000003 -0.00000126
|
||
40 -0.00000000 -0.00000001 0.00000001 -0.43492640 -0.10406749
|
||
41 -0.00000000 -0.00000004 0.00000002 0.10406749 -0.43492640
|
||
42 -0.01136550 0.07378630 0.06949713 -0.00000000 -0.00000003
|
||
43 0.00000000 0.00000004 -0.00000002 1.55839775 0.37288734
|
||
44 0.00000000 0.00000014 -0.00000008 -0.37288734 1.55839775
|
||
45 0.01380205 -0.67568318 -0.31232280 0.00000001 0.00000034
|
||
46 -0.00000001 -0.00000002 0.00000002 -0.78674129 -0.18824839
|
||
47 -0.00000006 -0.00000007 0.00000008 0.18824839 -0.78674129
|
||
48 -0.04561453 -0.41597009 0.16966249 -0.00000000 -0.00000014
|
||
49 0.00224337 0.00234213 -0.01308783 -0.00000000 -0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
51 0.00000000 0.00000000 -0.00000000 -0.00300634 -0.00071934
|
||
52 0.00224337 0.00234213 -0.01308783 0.00000000 -0.00000000
|
||
53 0.00000000 0.00000000 -0.00000000 0.00071934 -0.00300634
|
||
54 0.00401570 0.03199986 -0.02688858 -0.00000000 -0.00000002
|
||
55 0.00612523 0.15230555 -0.17882095 0.00000001 -0.00000013
|
||
56 0.00000000 0.00000000 0.00000000 0.00000002 0.00000001
|
||
57 0.00000000 -0.00000000 -0.00000000 0.01754244 0.00419749
|
||
58 0.00612523 0.15230555 -0.17882095 -0.00000001 -0.00000010
|
||
59 0.00000001 -0.00000001 -0.00000001 -0.00419749 0.01754244
|
||
60 0.01074766 0.36543102 -0.24769386 -0.00000000 -0.00000022
|
||
61 -0.00000000 -0.00000002 0.00000001 -0.63794432 -0.15264483
|
||
62 -0.00000000 -0.00000003 0.00000002 0.06826484 -0.28529737
|
||
63 -0.00409027 0.05058961 0.04997895 -0.00000000 -0.00000002
|
||
64 -0.00000000 -0.00000001 0.00000000 -0.28529737 -0.06826484
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
66 -0.00000000 -0.00000001 0.00000000 -0.28479382 -0.06814436
|
||
67 -0.00000001 -0.00000006 0.00000003 0.15264483 -0.63794432
|
||
68 -0.00409027 0.05058961 0.04997895 0.00000000 -0.00000002
|
||
69 -0.00000000 -0.00000003 0.00000002 0.06814436 -0.28479382
|
||
70 -0.01119396 0.09152041 0.16258118 -0.00000000 -0.00000004
|
||
6 7 8 9 10
|
||
1 -0.05869543 -0.00000045 -0.00000004 0.12733817 1.74312849
|
||
2 2.12428729 0.00000064 0.00000006 -0.29696000 0.77364525
|
||
3 -3.18070979 0.00000279 0.00000027 -1.09672143 -4.04166714
|
||
4 3.41585301 -0.00000102 -0.00000010 0.44073869 0.29719604
|
||
5 0.00000004 0.08989045 0.55328071 0.00000031 0.00000002
|
||
6 0.00000014 0.55328071 -0.08989045 0.00000118 0.00000008
|
||
7 -0.11630957 -0.00000094 -0.00000009 0.43608723 0.00723025
|
||
8 -0.00000014 -0.28130192 -1.73142884 -0.00000095 -0.00000007
|
||
9 -0.00000052 -1.73142884 0.28130192 -0.00000362 -0.00000026
|
||
10 1.31725389 0.00000361 0.00000035 -1.67447282 -0.03203786
|
||
11 0.00000006 0.39502694 2.43141268 0.00000140 0.00000005
|
||
12 0.00000023 2.43141268 -0.39502694 0.00000532 0.00000020
|
||
13 0.43132004 -0.00000430 -0.00000042 1.95398719 -0.47443317
|
||
14 0.00547946 -0.00000003 -0.00000000 0.01342080 0.03087571
|
||
15 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
16 -0.00000000 0.00416950 0.02566352 0.00000002 0.00000000
|
||
17 0.00547946 -0.00000003 -0.00000000 0.01342080 0.03087571
|
||
18 -0.00000000 0.02566352 -0.00416950 0.00000006 0.00000000
|
||
19 0.06623123 -0.00000005 -0.00000000 0.01824796 0.08325409
|
||
20 0.38475139 -0.00000003 0.00000000 -0.01459288 0.69530404
|
||
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
22 0.00000001 0.05787502 0.35622395 0.00000022 0.00000000
|
||
23 0.38475139 -0.00000001 -0.00000001 -0.01459288 0.69530404
|
||
24 0.00000002 0.35622395 -0.05787502 0.00000084 0.00000001
|
||
25 0.81429982 -0.00000103 -0.00000010 0.42296304 0.68434050
|
||
26 0.00000005 0.12417289 0.76429100 0.00000043 0.00000003
|
||
27 0.00000009 0.34180133 -0.05553180 0.00000073 0.00000005
|
||
28 -0.08364602 -0.00000061 -0.00000006 0.28298388 0.00485534
|
||
29 0.00000002 0.05553180 0.34180133 0.00000019 0.00000001
|
||
30 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.00000002 0.06844165 0.42126216 0.00000024 0.00000001
|
||
32 0.00000021 0.76429100 -0.12417289 0.00000162 0.00000011
|
||
33 -0.08364602 -0.00000061 -0.00000006 0.28298388 0.00485534
|
||
34 0.00000009 0.42126216 -0.06844165 0.00000091 0.00000005
|
||
35 -0.15163042 -0.00000167 -0.00000016 0.76341489 0.11579666
|
||
36 0.05869543 -0.00000045 -0.00000004 0.12733817 1.74312849
|
||
37 -2.12428729 0.00000064 0.00000006 -0.29696000 0.77364525
|
||
38 3.18070979 0.00000279 0.00000027 -1.09672143 -4.04166714
|
||
39 -3.41585301 -0.00000102 -0.00000010 0.44073869 0.29719604
|
||
40 0.00000004 -0.08989045 -0.55328071 -0.00000031 -0.00000002
|
||
41 0.00000014 -0.55328071 0.08989045 -0.00000118 -0.00000008
|
||
42 -0.11630957 0.00000094 0.00000009 -0.43608723 -0.00723025
|
||
43 -0.00000014 0.28130192 1.73142884 0.00000095 0.00000007
|
||
44 -0.00000052 1.73142884 -0.28130192 0.00000362 0.00000026
|
||
45 1.31725389 -0.00000361 -0.00000035 1.67447282 0.03203786
|
||
46 0.00000006 -0.39502694 -2.43141268 -0.00000140 -0.00000005
|
||
47 0.00000023 -2.43141268 0.39502694 -0.00000532 -0.00000020
|
||
48 0.43132004 0.00000430 0.00000042 -1.95398719 0.47443317
|
||
49 -0.00547946 -0.00000003 -0.00000000 0.01342080 0.03087571
|
||
50 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00416950 0.02566352 0.00000002 0.00000000
|
||
52 -0.00547946 -0.00000003 -0.00000000 0.01342080 0.03087571
|
||
53 0.00000000 0.02566352 -0.00416950 0.00000006 0.00000000
|
||
54 -0.06623123 -0.00000005 -0.00000000 0.01824796 0.08325409
|
||
55 -0.38475139 -0.00000003 0.00000000 -0.01459288 0.69530404
|
||
56 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
|
||
57 -0.00000001 0.05787502 0.35622395 0.00000022 0.00000000
|
||
58 -0.38475139 -0.00000001 -0.00000001 -0.01459288 0.69530404
|
||
59 -0.00000002 0.35622395 -0.05787502 0.00000084 0.00000001
|
||
60 -0.81429982 -0.00000103 -0.00000010 0.42296304 0.68434050
|
||
61 0.00000005 -0.12417289 -0.76429100 -0.00000043 -0.00000003
|
||
62 0.00000009 -0.34180133 0.05553180 -0.00000073 -0.00000005
|
||
63 -0.08364602 0.00000061 0.00000006 -0.28298388 -0.00485534
|
||
64 0.00000002 -0.05553180 -0.34180133 -0.00000019 -0.00000001
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000002 -0.06844165 -0.42126216 -0.00000024 -0.00000001
|
||
67 0.00000021 -0.76429100 0.12417289 -0.00000162 -0.00000011
|
||
68 -0.08364602 0.00000061 0.00000006 -0.28298388 -0.00485534
|
||
69 0.00000009 -0.42126216 0.06844165 -0.00000091 -0.00000005
|
||
70 -0.15163042 0.00000167 0.00000016 -0.76341489 -0.11579666
|
||
11 12 13 14 15
|
||
1 0.13559381 -1.81136006 0.00000007 0.00000020 0.00000000
|
||
2 -8.39823195 -6.26600557 0.00000023 0.00000065 0.00000000
|
||
3 -37.36326194 2.92972019 -0.00000015 -0.00000043 0.00000000
|
||
4 0.44063712 -2.08476429 0.00000006 0.00000017 0.00000000
|
||
5 -0.00000000 0.00000003 -1.11171709 0.74836102 -0.00000003
|
||
6 -0.00000001 0.00000013 0.74836102 1.11171709 0.00000012
|
||
7 0.35519973 0.33060412 -0.00000001 -0.00000004 0.00000000
|
||
8 0.00000001 -0.00000013 4.21742417 -2.83899195 0.00000010
|
||
9 0.00000003 -0.00000051 -2.83899195 -4.21742417 -0.00000039
|
||
10 -5.69136942 -3.55521789 0.00000013 0.00000038 0.00000000
|
||
11 0.00000000 0.00000002 -0.76881924 0.51753667 -0.00000006
|
||
12 0.00000001 0.00000009 0.51753667 0.76881924 0.00000021
|
||
13 -14.00795031 -1.74732900 0.00000004 0.00000012 0.00000000
|
||
14 0.04968166 -0.00805376 0.00000000 0.00000000 -0.07978236
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00011716
|
||
16 0.00000000 0.00000000 0.00628144 -0.00422840 -0.00000000
|
||
17 0.04968166 -0.00805376 -0.00000000 0.00000000 0.07978236
|
||
18 0.00000000 0.00000000 -0.00422840 -0.00628144 0.00000000
|
||
19 -0.27635292 -0.15930754 0.00000001 0.00000002 0.00000000
|
||
20 -0.19173818 -1.06807277 0.00000005 0.00000011 0.52537137
|
||
21 0.00000000 0.00000000 0.00000001 -0.00000001 0.00077151
|
||
22 -0.00000000 -0.00000000 0.00543389 -0.00365786 -0.00000002
|
||
23 -0.19173818 -1.06807277 0.00000002 0.00000009 -0.52537137
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|
||
8 -2.62133730 0.44082674 0.00000000 -0.00000000 -0.00000000
|
||
9 0.44082674 2.62133730 0.00000000 -0.00000001 -0.00000000
|
||
10 -0.00000000 0.00000005 -64.04895801 -0.27029399 -12.11509090
|
||
11 -0.77563933 0.13043821 0.00000000 0.00000000 0.00000000
|
||
12 0.13043821 0.77563933 0.00000000 0.00000000 0.00000000
|
||
13 -0.00000000 0.00000002 -0.60205177 -0.66204879 -2.60641717
|
||
14 -0.00000000 0.00000003 -0.88744003 3.69217337 3.59780637
|
||
15 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -2.30175922 0.38708373 0.00000000 0.00000000 0.00000000
|
||
17 -0.00000000 0.00000003 -0.88744003 3.69217337 3.59780637
|
||
18 0.38708373 2.30175922 0.00000000 0.00000000 0.00000000
|
||
19 -0.00000001 0.00000008 0.36804762 2.83384523 4.47230797
|
||
20 -0.00000000 0.00000003 -5.60306783 2.92869897 2.76016362
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -1.90178283 0.31982024 0.00000000 -0.00000000 0.00000000
|
||
23 -0.00000000 0.00000003 -5.60306783 2.92869897 2.76016362
|
||
24 0.31982024 1.90178283 0.00000000 -0.00000000 0.00000000
|
||
25 -0.00000001 0.00000010 -13.29221529 1.51060545 0.14366589
|
||
26 0.07239617 -0.01217477 -0.00000000 0.00000000 0.00000000
|
||
27 -0.00544472 -0.03237655 -0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -0.00000001 9.57156495 0.16808094 1.06410447
|
||
29 0.03237655 -0.00544472 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.84334969 0.30999362 0.00000000 0.00000000 0.00000000
|
||
32 -0.01217477 -0.07239617 -0.00000000 0.00000001 0.00000000
|
||
33 0.00000000 -0.00000001 9.57156495 0.16808094 1.06410447
|
||
34 0.30999362 1.84334969 -0.00000000 0.00000000 0.00000000
|
||
35 -0.00000000 0.00000005 20.82091005 -1.24733730 3.06653961
|
||
36 -0.00000001 0.00000011 8.41502764 60.92020266 -62.68768024
|
||
37 0.00000002 -0.00000024 29.52467396 -26.76628618 39.03094850
|
||
38 0.00000001 -0.00000010 -9.76931183 -33.82392192 42.77379689
|
||
39 0.00000000 -0.00000002 -1.16943043 -17.59088987 17.16860688
|
||
40 1.03713158 -0.17441301 0.00000000 -0.00000000 0.00000000
|
||
41 -0.17441301 -1.03713158 0.00000000 -0.00000000 0.00000000
|
||
42 -0.00000000 0.00000004 15.94631598 -0.42005956 3.10879658
|
||
43 2.62133730 -0.44082674 0.00000000 0.00000000 -0.00000000
|
||
44 -0.44082674 -2.62133730 0.00000000 0.00000001 -0.00000000
|
||
45 0.00000001 -0.00000005 -64.04895801 0.27029399 -12.11509090
|
||
46 0.77563933 -0.13043821 0.00000000 -0.00000000 0.00000000
|
||
47 -0.13043821 -0.77563933 0.00000000 -0.00000000 0.00000000
|
||
48 0.00000000 -0.00000002 -0.60205177 0.66204879 -2.60641717
|
||
49 -0.00000000 0.00000003 0.88744003 3.69217337 -3.59780637
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -2.30175922 0.38708373 0.00000000 0.00000000 0.00000000
|
||
52 -0.00000000 0.00000003 0.88744003 3.69217337 -3.59780637
|
||
53 0.38708373 2.30175922 0.00000000 0.00000000 0.00000000
|
||
54 -0.00000001 0.00000008 -0.36804762 2.83384523 -4.47230797
|
||
55 -0.00000000 0.00000003 5.60306783 2.92869897 -2.76016362
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -1.90178283 0.31982024 0.00000000 -0.00000000 0.00000000
|
||
58 -0.00000000 0.00000003 5.60306783 2.92869897 -2.76016362
|
||
59 0.31982024 1.90178283 0.00000000 -0.00000000 0.00000000
|
||
60 -0.00000001 0.00000010 13.29221529 1.51060545 -0.14366589
|
||
61 -0.07239617 0.01217477 -0.00000000 -0.00000000 0.00000000
|
||
62 0.00544472 0.03237655 -0.00000000 -0.00000000 0.00000000
|
||
63 -0.00000000 0.00000001 9.57156495 -0.16808095 1.06410447
|
||
64 -0.03237655 0.00544472 0.00000000 -0.00000000 0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.84334969 -0.30999362 0.00000000 -0.00000000 0.00000000
|
||
67 0.01217477 0.07239617 -0.00000000 -0.00000001 0.00000000
|
||
68 -0.00000000 0.00000001 9.57156495 -0.16808095 1.06410447
|
||
69 -0.30999362 -1.84334969 -0.00000000 -0.00000000 0.00000000
|
||
70 0.00000000 -0.00000005 20.82091005 1.24733730 3.06653961
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.97829599
|
||
2 -0.18904997
|
||
3 0.13423900
|
||
4 0.35426927
|
||
5 0.35426927
|
||
6 0.36061916
|
||
7 0.66034651
|
||
8 0.68926581
|
||
9 0.68926581
|
||
10 0.90175667
|
||
11 1.02339066
|
||
12 1.23715191
|
||
13 1.52806633
|
||
14 1.52806633
|
||
15 1.79400982
|
||
16 1.79400982
|
||
17 1.96394105
|
||
18 2.09100240
|
||
19 2.09100240
|
||
20 2.44362069
|
||
21 2.44362069
|
||
22 2.45572634
|
||
23 2.45572634
|
||
24 2.58891334
|
||
25 2.70033839
|
||
26 3.10010259
|
||
27 3.28181699
|
||
28 3.28181699
|
||
29 3.35305220
|
||
30 4.00637016
|
||
31 4.00637016
|
||
32 4.45043367
|
||
33 4.92877627
|
||
34 4.92877627
|
||
35 5.07036693
|
||
36 5.48212619
|
||
37 5.48212619
|
||
38 6.24291344
|
||
39 6.24291344
|
||
40 6.69137765
|
||
41 6.69137765
|
||
42 7.14360476
|
||
43 7.14360476
|
||
44 7.16893117
|
||
45 7.22155984
|
||
46 7.22155984
|
||
47 7.39693332
|
||
48 7.61025855
|
||
49 7.61025855
|
||
50 7.70647888
|
||
51 7.70647888
|
||
52 8.32599702
|
||
53 8.32599702
|
||
54 8.56158836
|
||
55 9.23600873
|
||
56 9.61308953
|
||
57 9.61308953
|
||
58 9.65372487
|
||
59 9.65372487
|
||
60 9.70847760
|
||
61 9.71011402
|
||
62 9.71011402
|
||
63 10.05289100
|
||
64 12.93636373
|
||
65 13.29496422
|
||
66 13.50527199
|
||
67 13.50527199
|
||
68 16.97389987
|
||
69 26.57090717
|
||
70 28.05744272
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.17059095
|
||
2 0.16708334
|
||
3 0.20863473
|
||
4 0.42319921
|
||
5 0.42319921
|
||
6 0.52304555
|
||
7 0.74869824
|
||
8 0.74869824
|
||
9 0.75893608
|
||
10 0.97610009
|
||
11 1.05430085
|
||
12 1.35790756
|
||
13 1.61012519
|
||
14 1.61012519
|
||
15 1.83732812
|
||
16 1.83732812
|
||
17 2.05139023
|
||
18 2.14847401
|
||
19 2.14847401
|
||
20 2.47822981
|
||
21 2.47822981
|
||
22 2.50556157
|
||
23 2.50556157
|
||
24 2.64121166
|
||
25 2.77263224
|
||
26 3.17741992
|
||
27 3.31538072
|
||
28 3.31538072
|
||
29 3.39509009
|
||
30 4.06536069
|
||
31 4.06536069
|
||
32 4.51519103
|
||
33 4.97252890
|
||
34 4.97252890
|
||
35 5.12231614
|
||
36 5.51568376
|
||
37 5.51568376
|
||
38 6.28700234
|
||
39 6.28700234
|
||
40 6.71889409
|
||
41 6.71889409
|
||
42 7.17592214
|
||
43 7.17592214
|
||
44 7.21546464
|
||
45 7.25333140
|
||
46 7.25333140
|
||
47 7.43306624
|
||
48 7.65859052
|
||
49 7.65859052
|
||
50 7.75199528
|
||
51 7.75199528
|
||
52 8.37014807
|
||
53 8.37014807
|
||
54 8.62829179
|
||
55 9.28435334
|
||
56 9.65181260
|
||
57 9.65181260
|
||
58 9.70054116
|
||
59 9.70054116
|
||
60 9.75478822
|
||
61 9.75478822
|
||
62 9.75924854
|
||
63 10.10843038
|
||
64 12.98450004
|
||
65 13.31887898
|
||
66 13.54279678
|
||
67 13.54279678
|
||
68 17.00737258
|
||
69 26.59351828
|
||
70 28.07843723
|
||
|
||
Total CPU time for UHF = 2.055 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.422 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 | 0.352354 | 9.588029 |
|
||
| 2 | 0.562394 | 15.303532 |
|
||
| 3 | 0.562394 | 15.303532 |
|
||
| 4 | 0.604681 | 16.454199 |
|
||
| 5 | 0.916149 | 24.929675 |
|
||
| 6 | 0.921287 | 25.069490 |
|
||
| 7 | 0.921287 | 25.069490 |
|
||
| 8 | 1.098987 | 29.904971 |
|
||
| 9 | 1.136010 | 30.912395 |
|
||
| 10 | 1.238542 | 33.702455 |
|
||
| 11 | 1.381412 | 37.590140 |
|
||
| 12 | 1.381412 | 37.590140 |
|
||
| 13 | 1.385056 | 37.689303 |
|
||
| 14 | 1.465564 | 39.880036 |
|
||
| 15 | 1.662384 | 45.235763 |
|
||
| 16 | 1.678764 | 45.681501 |
|
||
| 17 | 1.678764 | 45.681501 |
|
||
| 18 | 1.727444 | 47.006150 |
|
||
| 19 | 1.727444 | 47.006150 |
|
||
| 20 | 1.930642 | 52.535442 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -26.620790 -4.642016| 1.385711 -2.246731| 0.835828 0.937121| -25.462574 -6.747474|
|
||
| 2| -5.144312 4.546569| -0.249328 -1.152340| 0.969371 0.417203| -5.386003 4.065810|
|
||
| 3| 3.652829 5.677240| -0.169626 -0.812721| 0.989126 0.949627| 3.485048 4.905459|
|
||
| 4| 9.640158 11.515837| -0.723000 -1.022768| 0.971749 0.955351| 8.937583 10.538735|
|
||
| 5| 9.640158 11.515837| -0.723000 -1.022768| 0.971749 0.955351| 8.937583 10.538735|
|
||
| 6| 9.812947 14.232794| -0.461363 -1.796587| 0.961190 0.847517| 9.369490 12.710157|
|
||
| 7| 17.968944 20.373117| -0.690594 -1.606957| 0.914812 0.442865| 17.337180 19.661451|
|
||
| 8| 18.755878 20.373117| -2.313586 -1.606957| 0.168341 0.442865| 18.366408 19.661451|
|
||
| 9| 18.755878 20.651703| -2.313586 -1.237884| 0.168341 0.874919| 18.366408 19.568655|
|
||
| 10| 24.538049 26.561036| -0.734509 0.934745| 0.925119 0.132761| 23.858541 26.685134|
|
||
| 11| 27.847878 28.688987| 1.395197 -0.896762| 0.140840 0.734806| 28.044378 28.030041|
|
||
| 12| 33.664618 36.950547| -1.158846 -1.202906| 0.681391 0.689980| 32.874991 36.120566|
|
||
| 13| 41.580803 43.813738| 0.647576 0.367788| 0.187555 0.224642| 41.702259 43.896359|
|
||
| 14| 41.580803 43.813738| 0.647576 0.367788| 0.187555 0.224642| 41.702259 43.896359|
|
||
| 15| 48.817494 49.996245| 0.901132 2.175849| 0.430064 0.208463| 49.205038 50.449829|
|
||
| 16| 48.817494 49.996245| 0.901132 2.175849| 0.430064 0.208463| 49.205038 50.449829|
|
||
| 17| 53.441558 55.821172| -1.402925 -1.575172| 0.819483 0.768819| 52.291886 54.610149|
|
||
| 18| 56.899073 58.462956| -1.509162 -1.521809| 0.771189 0.801488| 55.735224 57.243244|
|
||
| 19| 56.899073 58.462956| -1.509162 -1.521809| 0.771189 0.801488| 55.735224 57.243244|
|
||
| 20| 66.494306 67.436068| -1.014032 -1.026452| 0.908531 0.906065| 65.573026 66.506035|
|
||
| 21| 66.494306 67.436068| -1.014032 -1.026452| 0.908531 0.906065| 65.573026 66.506035|
|
||
| 22| 66.823717 68.179803| -0.348641 0.372724| 0.278941 0.109288| 66.726467 68.220537|
|
||
| 23| 66.823717 68.179803| -0.348641 0.372724| 0.278941 0.109288| 66.726467 68.220537|
|
||
| 24| 70.447920 71.871030| -1.662607 -1.536869| 0.815003 0.812540| 69.092890 70.622262|
|
||
| 25| 73.479950 75.447166| -1.429352 -1.951383| 0.575569 0.496010| 72.657260 74.479261|
|
||
| 26| 84.358088 86.462000| -1.946191 -2.261118| 0.434382 0.494080| 83.512698 85.344826|
|
||
| 27| 89.302789 90.216105| -2.151596 -1.756362| 0.527275 0.434898| 88.168307 89.452266|
|
||
| 28| 89.302789 90.216105| -2.151596 -1.756362| 0.527275 0.434898| 88.168307 89.452266|
|
||
| 29| 91.241198 92.385107| -3.254153 -2.700959| 0.224579 0.396866| 90.510382 91.313187|
|
||
| 30| 109.018885 110.624099| -1.540403 -1.532300| 0.762972 0.766066| 107.843600 109.450256|
|
||
| 31| 109.018885 110.624099| -1.540403 -1.532300| 0.762972 0.766066| 107.843600 109.450256|
|
||
| 32| 121.102469 122.864606| -1.847289 -1.648066| 0.380773 0.344240| 120.399070 122.297277|
|
||
| 33| 134.118834 135.309403| 1.976190 -4.118077| 0.062588 0.089144| 134.242520 134.942301|
|
||
| 34| 134.118834 135.309403| 1.976190 -4.118077| 0.062588 0.089144| 134.242520 134.942301|
|
||
| 35| 137.971712 139.385322| -1.016772 -0.134047| 0.655449 0.232977| 137.305270 139.354092|
|
||
| 36| 149.176252 150.089400| -1.491692 -1.447106| 0.667304 0.705529| 148.180840 149.068425|
|
||
| 37| 149.176252 150.089400| -1.491692 -1.447106| 0.667304 0.705529| 148.180840 149.068425|
|
||
| 38| 169.878328 171.078048| -1.409507 -1.436110| 0.791058 0.796711| 168.763327 169.933884|
|
||
| 39| 169.878328 171.078048| -1.409507 -1.436110| 0.791058 0.796711| 168.763327 169.933884|
|
||
| 40| 182.081660 182.830421| -1.654258 -1.615561| 0.817086 0.818916| 180.729988 181.507411|
|
||
| 41| 182.081660 182.830421| -1.654258 -1.615561| 0.817086 0.818916| 180.729988 181.507411|
|
||
| 42| 194.387387 195.266787| -1.305876 -1.775563| 0.537376 0.247606| 193.685641 194.827148|
|
||
| 43| 194.387387 195.266787| -1.305876 -1.775563| 0.537376 0.247606| 193.685641 194.827148|
|
||
| 44| 195.076553 196.342794| -3.199651 -3.008814| 0.512731 0.581197| 193.435994 194.594081|
|
||
| 45| 196.508652 197.373201| -4.804289 -2.216954| 0.058301 0.202653| 196.228555 196.923929|
|
||
| 46| 196.508652 197.373201| -4.804289 -2.216954| 0.058301 0.202653| 196.228555 196.923929|
|
||
| 47| 201.280808 202.264035| -1.464126 -1.069812| 0.708960 0.361581| 200.242802 201.877211|
|
||
| 48| 207.085683 208.400863| -2.662721 -2.933589| 0.308613 0.214761| 206.263933 207.770842|
|
||
| 49| 207.085683 208.400863| -2.662721 -2.933589| 0.308613 0.214761| 206.263933 207.770842|
|
||
| 50| 209.703972 210.942536| -2.551649 -2.595845| 0.587484 0.716766| 208.204918 209.081922|
|
||
| 51| 209.703972 210.942536| -2.551649 -2.595845| 0.587484 0.716766| 208.204918 209.081922|
|
||
| 52| 226.561919 227.763330| -1.759000 -1.954642| 0.627203 0.647716| 225.458670 226.497277|
|
||
| 53| 226.561919 227.763330| -1.759000 -1.954642| 0.627203 0.647716| 225.458670 226.497277|
|
||
| 54| 232.972686 234.787779| -2.126832 -2.281136| 0.823001 0.826110| 231.222301 232.903309|
|
||
| 55| 251.324599 252.640123| -1.743950 -2.096590| 0.317423 0.265214| 250.771030 252.084077|
|
||
| 56| 261.585490 262.639199| -3.044919 -3.076866| 0.576412 0.585344| 259.830364 260.838172|
|
||
| 57| 261.585490 262.639199| -3.044919 -3.076866| 0.576412 0.585344| 259.830364 260.838172|
|
||
| 58| 262.691234 263.965170| -2.727532 -2.865700| 0.513556 0.498769| 261.290495 262.535849|
|
||
| 59| 262.691234 263.965170| -2.727532 -2.865700| 0.513556 0.498769| 261.290495 262.535849|
|
||
| 60| 264.181132 265.441308| -1.796663 -2.831397| 0.459876 0.337918| 263.354890 264.484529|
|
||
| 61| 264.225661 265.441308| -3.601485 -2.831397| 0.124547 0.337918| 263.777106 264.484529|
|
||
| 62| 264.225661 265.562679| -3.601485 -1.837112| 0.124547 0.536592| 263.777106 264.576899|
|
||
| 63| 273.553098 275.064401| -3.072407 -3.942551| 0.222491 0.108981| 272.869516 274.634737|
|
||
| 64| 352.016387 353.326243| -2.827976 -2.701117| 0.360784 0.247781| 350.996099 352.656956|
|
||
| 65| 361.774403 362.425157| -0.918541 -0.780122| 0.778053 0.713795| 361.059730 361.868311|
|
||
| 66| 367.497170 368.518271| -1.136089 -2.058217| 0.324239 0.265684| 367.128805 367.971436|
|
||
| 67| 367.497170 368.518271| -1.136089 -2.058217| 0.324239 0.265684| 367.128805 367.971436|
|
||
| 68| 461.883342 462.794181| -2.446638 -3.630849| 0.228731 0.266817| 461.323721 461.825408|
|
||
| 69| 723.031212 723.646491| -2.048371 -2.055882| 0.923040 0.922676| 721.140485 721.749578|
|
||
| 70| 763.481905 764.053194| -0.442266 -0.514345| 0.556563 0.482713| 763.235756 763.804913|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -6.747474 eV
|
||
UG0W0 HOMO-LUMO gap : -6.747474 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.750814 au
|
||
RPA@UG0W0 correlation energy: -0.030459 au
|
||
GM@UG0W0 total energy : -0.777792 au
|
||
GM@UG0W0 correlation energy: -0.057437 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.426586 | -11.607998 |
|
||
| 2 | 0.019862 | 0.540481 |
|
||
| 3 | 0.098646 | 2.684298 |
|
||
| 4 | 0.118360 | 3.220740 |
|
||
| 5 | 0.264921 | 7.208873 |
|
||
| 6 | 0.264921 | 7.208873 |
|
||
| 7 | 0.357268 | 9.721757 |
|
||
| 8 | 0.578895 | 15.752524 |
|
||
| 9 | 0.601630 | 16.371195 |
|
||
| 10 | 0.601630 | 16.371195 |
|
||
| 11 | 0.764523 | 20.803731 |
|
||
| 12 | 0.809242 | 22.020588 |
|
||
| 13 | 0.871681 | 23.719657 |
|
||
| 14 | 0.909272 | 24.742559 |
|
||
| 15 | 0.909272 | 24.742559 |
|
||
| 16 | 0.922479 | 25.101935 |
|
||
| 17 | 1.026991 | 27.945839 |
|
||
| 18 | 1.181228 | 32.142846 |
|
||
| 19 | 1.301591 | 35.418084 |
|
||
| 20 | 1.304811 | 35.505713 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -11.607998 eV f = 0.0000 <S**2> = 0.0327
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.994438
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.540481 eV f = 0.0000 <S**2> = 1.9951
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.669985
|
||
1A -> 3B = -0.126266
|
||
2A -> 2B = -0.679505
|
||
2A -> 6B = -0.260469
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 2.684298 eV f = 0.0000 <S**2> = 0.0892
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.683740
|
||
1A -> 3B = 0.155552
|
||
2A -> 2B = -0.706762
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 3.220740 eV f = 0.0000 <S**2> = 0.9782
|
||
-------------------------------------------------------------
|
||
2A -> 3B = -0.992512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 7.208873 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.998781
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 7.208873 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 5B = -0.998781
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 9.721757 eV f = 0.0000 <S**2> = 0.9235
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.178467
|
||
2A -> 2B = 0.192499
|
||
2A -> 6B = -0.962254
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.752524 eV f = 0.0000 <S**2> = 0.9641
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.160424
|
||
1A -> 6B = -0.101742
|
||
2A -> 9B = 0.978710
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.371195 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.116408
|
||
2A -> 7B = 0.992538
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.371195 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.116408
|
||
2A -> 8B = -0.992538
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 20.803731 eV f = 0.0000 <S**2> = 0.0430
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.897574
|
||
1A -> 6B = -0.380889
|
||
2A -> 9B = -0.188515
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 22.020588 eV f = 0.0000 <S**2> = 1.0010
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.214642
|
||
1A -> 3B = -0.961861
|
||
1A -> 10B = -0.130593
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.719657 eV f = 0.0000 <S**2> = 0.9866
|
||
-------------------------------------------------------------
|
||
2A -> 10B = -0.993467
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.742559 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.985477
|
||
2A -> 8B = 0.116600
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.742559 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.985477
|
||
2A -> 7B = 0.116600
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 25.101935 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 11B = -0.995909
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 27.945839 eV f = 0.0000 <S**2> = 0.9984
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.400409
|
||
1A -> 6B = -0.901246
|
||
1A -> 12B = -0.145174
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 32.142846 eV f = 0.0000 <S**2> = 0.9940
|
||
-------------------------------------------------------------
|
||
2A -> 12B = 0.984018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 35.418084 eV f = 0.0000 <S**2> = 0.9985
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.984441
|
||
2A -> 12B = 0.107512
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.505713 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.996609
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.7203552128
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.477 seconds
|
||
|
||
Total CPU time for QuAcK = 19.076 seconds
|
||
|