2722 lines
198 KiB
Plaintext
2722 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000135 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.620588 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 3.4959933321
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------------------
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Nuclear repulsion energy = 0.2860417355
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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 = 1.211 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 | -0.9215282147 | -0.4974340875 | 1.000000 |
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| 2 | -0.9534157872 | -0.4587842586 | 0.029148 |
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| 3 | -0.9621682453 | -0.4620669010 | 0.032557 |
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||
| 4 | -0.9730732547 | -0.4819814783 | 0.037017 |
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||
| 5 | -0.9855040511 | -0.5105699900 | 0.036128 |
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||
| 6 | -0.9958637900 | -0.5402140585 | 0.029694 |
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||
| 7 | -1.0021716322 | -0.5645440504 | 0.021069 |
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||
| 8 | -1.0051611230 | -0.5815172058 | 0.013500 |
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||
| 9 | -1.0063559006 | -0.5922491788 | 0.008132 |
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||
| 10 | -1.0067858664 | -0.5986729724 | 0.004732 |
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||
| 11 | -1.0069314143 | -0.6024046409 | 0.002702 |
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||
| 12 | -1.0069789962 | -0.6045368706 | 0.001528 |
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||
| 13 | -1.0069942487 | -0.6057439273 | 0.000859 |
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||
| 14 | -1.0069990842 | -0.6064236335 | 0.000482 |
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||
| 15 | -1.0070006078 | -0.6068052218 | 0.000270 |
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||
| 16 | -1.0070010861 | -0.6070190719 | 0.000151 |
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||
| 17 | -1.0070012360 | -0.6071387977 | 0.000084 |
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||
| 18 | -1.0070012830 | -0.6072057885 | 0.000047 |
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||
| 19 | -1.0070012976 | -0.6072432599 | 0.000026 |
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||
| 20 | -1.0070013022 | -0.6072642156 | 0.000015 |
|
||
| 21 | -1.0070013037 | -0.6072759337 | 0.000008 |
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||
| 22 | -1.0070013041 | -0.6072824859 | 0.000005 |
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||
| 23 | -1.0070013043 | -0.6072861494 | 0.000003 |
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||
| 24 | -1.0070013043 | -0.6072881978 | 0.000001 |
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||
| 25 | -1.0070013043 | -0.6072893430 | 0.000001 |
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||
| 26 | -1.0070013043 | -0.6072899834 | 0.000000 |
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||
| 27 | -1.0070013043 | -0.6072903414 | 0.000000 |
|
||
| 28 | -1.0070013043 | -0.6072905416 | 0.000000 |
|
||
| 29 | -1.0070013043 | -0.6072906535 | 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: -1.5903305805 au
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||
One-electron a energy: -0.7951652902 au
|
||
One-electron b energy: -0.7951652902 au
|
||
Kinetic energy: 0.9627001948 au
|
||
Kinetic a energy: 0.4813500974 au
|
||
Kinetic b energy: 0.4813500974 au
|
||
Potential energy: -2.5530307752 au
|
||
Potential a energy: -1.2765153876 au
|
||
Potential b energy: -1.2765153876 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2972875407 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.2972875407 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9045781941 au
|
||
Hartree aa energy: 0.3036453267 au
|
||
Hartree ab energy: 0.2972875407 au
|
||
Hartree bb energy: 0.3036453267 au
|
||
Exchange energy: -0.6072906535 au
|
||
Exchange a energy: -0.3036453267 au
|
||
Exchange b energy: -0.3036453267 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2930430398 au
|
||
Nuclear repulsion: 0.2860417355 au
|
||
UHF energy: -1.0070013043 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.547943 eV
|
||
UHF LUMO a energy: 1.653443 eV
|
||
UHF HOMOa-LUMOa gap: 15.201385 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.547943 eV
|
||
UHF LUMO b energy: 1.653443 eV
|
||
UHF HOMOb-LUMOb gap : 15.201385 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.097120
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.849478
|
||
-------------------------------------------------
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||
Dipole moment (Debye)
|
||
X Y Z Tot.
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||
0.000000 0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.98925633 -0.23426122 -0.09914974 0.11730129 0.00000000
|
||
2 0.00723485 -0.01057461 -0.25189830 -0.06836699 0.00000000
|
||
3 0.00692227 0.03387384 2.58492779 0.58937693 0.00000000
|
||
4 0.00066055 -0.35937198 -2.16958702 -1.01787889 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.49581559
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.27576028
|
||
7 -0.00056183 -0.00933692 0.03880518 -0.15022838 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.78613357
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.99340299
|
||
10 0.00148475 0.04558860 -0.13198605 0.53904748 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 1.00169503
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.55711781
|
||
13 -0.00517096 0.01520790 0.07720318 -0.29313983 0.00000000
|
||
14 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00088272
|
||
17 -0.00080131 -0.00007513 -0.02313940 -0.00287867 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00049095
|
||
19 -0.00066035 -0.00090216 -0.02089294 -0.00666041 0.00000000
|
||
20 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00254363
|
||
23 -0.00041295 -0.00702831 -0.26706790 -0.06099387 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00141470
|
||
25 -0.00175047 0.00093717 -0.28532184 -0.03758661 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.72322327
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.17988664
|
||
28 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.32343528
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.32078154
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.40223876
|
||
33 -0.00023194 -0.00770105 0.02432660 -0.09939049 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.17841070
|
||
35 -0.00078960 -0.01501062 0.05181350 -0.21393651 0.00000000
|
||
36 -0.12119799 0.74367335 -0.05104923 -0.05110164 0.00000000
|
||
37 0.01045061 0.02497792 -0.05265240 0.36289380 0.00000000
|
||
38 0.03106399 -0.77416069 0.55518752 -2.90614752 0.00000000
|
||
39 0.02004644 1.02112205 0.14161135 2.22213180 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.36066120
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.20059078
|
||
42 0.00090744 -0.01218323 -0.10732677 0.00829207 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.30869876
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.72786564
|
||
45 0.00168146 0.04741966 0.38996941 -0.02482328 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.67148308
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.37346216
|
||
48 0.00900234 -0.02161499 -0.18134085 0.00749660 0.00000000
|
||
49 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00060936
|
||
52 -0.00047033 0.00852181 -0.00651716 0.02337416 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00033891
|
||
54 -0.00047387 0.00821088 -0.00275242 0.02209540 0.00000000
|
||
55 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00115621
|
||
58 -0.00046928 0.07733684 -0.05640025 0.30756982 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00064305
|
||
60 -0.00257240 0.07921839 -0.08319953 0.32159284 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.52897230
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13157078
|
||
63 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.23656360
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.23295162
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.29420121
|
||
68 -0.00002886 -0.00848945 -0.07162937 0.00388663 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.12956189
|
||
70 0.00042832 -0.01875269 -0.15247497 0.00847840 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04787356 0.00000000 0.00000000 0.47080160
|
||
2 0.00000000 0.05307611 0.00000000 0.00000000 0.06005132
|
||
3 0.00000000 -0.63123777 0.00000000 0.00000000 -0.57493677
|
||
4 0.00000000 0.28260890 0.00000000 0.00000000 0.93506415
|
||
5 -0.27576028 0.00000000 -0.44789368 -0.05569337 0.00000000
|
||
6 0.49581559 0.00000000 -0.05569337 0.44789368 0.00000000
|
||
7 0.00000000 0.47986333 0.00000000 0.00000000 0.67967452
|
||
8 0.99340299 0.00000000 1.62239579 0.20173692 0.00000000
|
||
9 -1.78613357 0.00000000 0.20173692 -1.62239579 0.00000000
|
||
10 0.00000000 -1.72187886 0.00000000 0.00000000 -2.50156651
|
||
11 -0.55711781 0.00000000 -0.99492814 -0.12371441 0.00000000
|
||
12 1.00169503 0.00000000 -0.12371441 0.99492814 0.00000000
|
||
13 0.00000000 1.01097588 0.00000000 0.00000000 1.85685008
|
||
14 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00049095 0.00000000 -0.00167905 -0.00020878 0.00000000
|
||
17 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
|
||
18 0.00088272 0.00000000 -0.00020878 0.00167905 0.00000000
|
||
19 0.00000000 0.00991179 0.00000000 0.00000000 0.00430153
|
||
20 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00141470 0.00000000 0.01281129 0.00159302 0.00000000
|
||
23 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
|
||
24 -0.00254363 0.00000000 0.00159302 -0.01281129 0.00000000
|
||
25 0.00000000 0.02124498 0.00000000 0.00000000 0.11295505
|
||
26 -0.40223876 0.00000000 -0.64672743 -0.08041737 0.00000000
|
||
27 0.32343528 0.00000000 -0.03596374 0.28922530 0.00000000
|
||
28 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
|
||
29 -0.17988664 0.00000000 -0.28922530 -0.03596374 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.17841070 0.00000000 -0.29341864 -0.03648516 0.00000000
|
||
32 0.72322327 0.00000000 -0.08041737 0.64672743 0.00000000
|
||
33 0.00000000 0.30910273 0.00000000 0.00000000 0.43259520
|
||
34 0.32078154 0.00000000 -0.03648516 0.29341864 0.00000000
|
||
35 0.00000000 0.68619947 0.00000000 0.00000000 0.99073565
|
||
36 0.00000000 -0.02660455 0.00000000 0.00000000 -0.30107809
|
||
37 0.00000000 0.11517644 0.00000000 0.00000000 0.02934529
|
||
38 0.00000000 -0.96815202 0.00000000 0.00000000 0.14807727
|
||
39 0.00000000 0.37792247 0.00000000 0.00000000 -0.88450386
|
||
40 -0.20059078 0.00000000 0.66452730 0.08263070 0.00000000
|
||
41 0.36066120 0.00000000 0.08263070 -0.66452730 0.00000000
|
||
42 0.00000000 -0.43401633 0.00000000 0.00000000 0.78765030
|
||
43 0.72786564 0.00000000 -2.42368114 -0.30137281 0.00000000
|
||
44 -1.30869876 0.00000000 -0.30137281 2.42368114 0.00000000
|
||
45 0.00000000 1.56856446 0.00000000 0.00000000 -2.90716932
|
||
46 -0.37346216 0.00000000 1.36245281 0.16941430 0.00000000
|
||
47 0.67148308 0.00000000 0.16941430 -1.36245281 0.00000000
|
||
48 0.00000000 -0.82294975 0.00000000 0.00000000 2.01279014
|
||
49 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00033891 0.00000000 -0.00134910 -0.00016775 0.00000000
|
||
52 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
|
||
53 -0.00060936 0.00000000 -0.00016775 0.00134910 0.00000000
|
||
54 0.00000000 0.01228084 0.00000000 0.00000000 -0.00202916
|
||
55 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00064305 0.00000000 0.00874860 0.00108784 0.00000000
|
||
58 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
|
||
59 0.00115621 0.00000000 0.00108784 -0.00874860 0.00000000
|
||
60 0.00000000 0.05407521 0.00000000 0.00000000 -0.04777947
|
||
61 -0.29420121 0.00000000 0.96516215 0.12001316 0.00000000
|
||
62 0.23656360 0.00000000 0.05367152 -0.43163363 0.00000000
|
||
63 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
|
||
64 -0.13157078 0.00000000 0.43163363 0.05367152 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.12956189 0.00000000 0.43468019 0.05405034 0.00000000
|
||
67 0.52897230 0.00000000 0.12001316 -0.96516215 0.00000000
|
||
68 0.00000000 -0.28115224 0.00000000 0.00000000 0.50363473
|
||
69 0.23295162 0.00000000 0.05405034 -0.43468019 0.00000000
|
||
70 0.00000000 -0.62111848 0.00000000 0.00000000 1.14603024
|
||
11 12 13 14 15
|
||
1 2.77211916 -0.62611577 -0.03346764 0.00000000 0.00000000
|
||
2 1.36030087 -0.50469166 -0.05337153 0.00000000 0.00000000
|
||
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58 0.00000000 0.13917828 -0.27411006 3.25013413 -3.42021967
|
||
59 -0.00645995 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.32523134 -0.74446213 3.17638185 -3.55890987
|
||
61 0.34141202 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 2.09322035 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
|
||
64 0.15268410 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.15159764 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 4.68058300 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.17807154 -2.05993080 -0.02489451 -0.28684776
|
||
69 2.07832562 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -2.89162711 -4.16620045 0.08506267 -0.42742629
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.12119799 0.74367335 0.05104923 -0.05110164 0.00000000
|
||
2 -0.01045061 0.02497792 0.05265240 0.36289380 0.00000000
|
||
3 -0.03106399 -0.77416069 -0.55518752 -2.90614752 0.00000000
|
||
4 -0.02004644 1.02112205 -0.14161135 2.22213180 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.32309988
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.25674819
|
||
7 0.00090744 0.01218323 -0.10732677 -0.00829207 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.17240337
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.93163898
|
||
10 0.00168146 -0.04741966 0.38996941 0.02482328 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.60155098
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.47801666
|
||
13 0.00900234 0.02161499 -0.18134085 -0.00749660 0.00000000
|
||
14 0.00047033 0.00852181 0.00651716 0.02337416 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00054590
|
||
17 0.00047033 0.00852181 0.00651716 0.02337416 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00043379
|
||
19 0.00047387 0.00821088 0.00275242 0.02209540 0.00000000
|
||
20 0.00046928 0.07733684 0.05640025 0.30756982 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00103579
|
||
23 0.00046928 0.07733684 0.05640025 0.30756982 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082308
|
||
25 0.00257240 0.07921839 0.08319953 0.32159284 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.47388209
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.16840535
|
||
28 -0.00002886 0.00848945 -0.07162937 -0.00388663 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.21192651
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.20869070
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.37656581
|
||
33 -0.00002886 0.00848945 -0.07162937 -0.00388663 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.16583405
|
||
35 0.00042832 0.01875269 -0.15247497 -0.00847840 0.00000000
|
||
36 0.98925633 -0.23426122 0.09914974 0.11730129 0.00000000
|
||
37 -0.00723485 -0.01057461 0.25189830 -0.06836699 0.00000000
|
||
38 -0.00692227 0.03387384 -2.58492779 0.58937693 0.00000000
|
||
39 -0.00066055 -0.35937198 2.16958702 -1.01787889 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.44417851
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.35296215
|
||
42 -0.00056183 0.00933692 0.03880518 0.15022838 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.60011538
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.27151618
|
||
45 0.00148475 -0.04558860 -0.13198605 -0.53904748 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.89737276
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.71308857
|
||
48 -0.00517096 -0.01520790 0.07720318 0.29313983 0.00000000
|
||
49 0.00080131 -0.00007513 0.02313940 -0.00287867 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079079
|
||
52 0.00080131 -0.00007513 0.02313940 -0.00287867 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00062839
|
||
54 0.00066035 -0.00090216 0.02089294 -0.00666041 0.00000000
|
||
55 0.00041295 -0.00702831 0.26706790 -0.06099387 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00227872
|
||
58 0.00041295 -0.00702831 0.26706790 -0.06099387 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00181076
|
||
60 0.00175047 0.00093717 0.28532184 -0.03758661 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.64790265
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.23024772
|
||
63 -0.00023194 0.00770105 0.02432660 0.09939049 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.28975087
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.28737351
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.51484956
|
||
68 -0.00023194 0.00770105 0.02432660 0.09939049 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22835858
|
||
70 -0.00078960 0.01501062 0.05181350 0.21393651 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.02660455 0.00000000 0.00000000 -0.30107809
|
||
2 0.00000000 0.11517644 0.00000000 0.00000000 0.02934529
|
||
3 0.00000000 -0.96815202 0.00000000 0.00000000 0.14807727
|
||
4 0.00000000 0.37792247 0.00000000 0.00000000 -0.88450386
|
||
5 0.25674819 0.00000000 -0.40971456 -0.52967759 0.00000000
|
||
6 -0.32309988 0.00000000 -0.52967759 0.40971456 0.00000000
|
||
7 0.00000000 0.43401633 0.00000000 0.00000000 -0.78765030
|
||
8 -0.93163898 0.00000000 1.49432153 1.93185378 0.00000000
|
||
9 1.17240337 0.00000000 1.93185378 -1.49432153 0.00000000
|
||
10 0.00000000 -1.56856446 0.00000000 0.00000000 2.90716932
|
||
11 0.47801666 0.00000000 -0.84002080 -1.08597603 0.00000000
|
||
12 -0.60155098 0.00000000 -1.08597603 0.84002080 0.00000000
|
||
13 0.00000000 0.82294975 0.00000000 0.00000000 -2.01279014
|
||
14 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00043379 0.00000000 -0.00083179 -0.00107533 0.00000000
|
||
17 0.00000000 0.00609111 0.00000000 0.00000000 -0.00529189
|
||
18 -0.00054590 0.00000000 -0.00107533 0.00083179 0.00000000
|
||
19 0.00000000 0.01228084 0.00000000 0.00000000 -0.00202916
|
||
20 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00082308 0.00000000 0.00539395 0.00697328 0.00000000
|
||
23 0.00000000 0.11216027 0.00000000 0.00000000 -0.01346257
|
||
24 0.00103579 0.00000000 0.00697328 -0.00539395 0.00000000
|
||
25 0.00000000 0.05407521 0.00000000 0.00000000 -0.04777947
|
||
26 0.37656581 0.00000000 -0.59507109 -0.76930588 0.00000000
|
||
27 -0.21192651 0.00000000 -0.34404405 0.26612388 0.00000000
|
||
28 0.00000000 0.28115224 0.00000000 0.00000000 -0.50363473
|
||
29 0.16840535 0.00000000 -0.26612388 -0.34404405 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.16583405 0.00000000 -0.26800224 -0.34647238 0.00000000
|
||
32 -0.47388209 0.00000000 -0.76930588 0.59507109 0.00000000
|
||
33 0.00000000 0.28115224 0.00000000 0.00000000 -0.50363473
|
||
34 -0.20869070 0.00000000 -0.34647238 0.26800224 0.00000000
|
||
35 0.00000000 0.62111848 0.00000000 0.00000000 -1.14603024
|
||
36 0.00000000 0.04787356 0.00000000 0.00000000 0.47080160
|
||
37 0.00000000 0.05307611 0.00000000 0.00000000 0.06005132
|
||
38 0.00000000 -0.63123777 0.00000000 0.00000000 -0.57493677
|
||
39 0.00000000 0.28260890 0.00000000 0.00000000 0.93506415
|
||
40 0.35296215 0.00000000 0.27614902 0.35700451 0.00000000
|
||
41 -0.44417851 0.00000000 0.35700451 -0.27614902 0.00000000
|
||
42 0.00000000 -0.47986333 0.00000000 0.00000000 -0.67967452
|
||
43 -1.27151618 0.00000000 -1.00028874 -1.29316987 0.00000000
|
||
44 1.60011538 0.00000000 -1.29316987 1.00028874 0.00000000
|
||
45 0.00000000 1.72187886 0.00000000 0.00000000 2.50156651
|
||
46 0.71308857 0.00000000 0.61342332 0.79303158 0.00000000
|
||
47 -0.89737276 0.00000000 0.79303158 -0.61342332 0.00000000
|
||
48 0.00000000 -1.01097588 0.00000000 0.00000000 -1.85685008
|
||
49 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00062839 0.00000000 -0.00103522 -0.00133833 0.00000000
|
||
52 0.00000000 0.00445620 0.00000000 0.00000000 0.00887941
|
||
53 0.00079079 0.00000000 -0.00133833 0.00103522 0.00000000
|
||
54 0.00000000 0.00991179 0.00000000 0.00000000 0.00430153
|
||
55 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00181076 0.00000000 0.00789880 0.01021155 0.00000000
|
||
58 0.00000000 0.07519038 0.00000000 0.00000000 0.07015772
|
||
59 -0.00227872 0.00000000 0.01021155 -0.00789880 0.00000000
|
||
60 0.00000000 0.02124498 0.00000000 0.00000000 0.11295505
|
||
61 0.51484956 0.00000000 0.39874004 0.51548977 0.00000000
|
||
62 -0.28975087 0.00000000 0.23053403 -0.17832197 0.00000000
|
||
63 0.00000000 -0.30910273 0.00000000 0.00000000 -0.43259520
|
||
64 0.23024772 0.00000000 0.17832197 0.23053403 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.22835858 0.00000000 0.18090737 0.23387644 0.00000000
|
||
67 -0.64790265 0.00000000 0.51548977 -0.39874004 0.00000000
|
||
68 0.00000000 -0.30910273 0.00000000 0.00000000 -0.43259520
|
||
69 -0.28737351 0.00000000 0.23387644 -0.18090737 0.00000000
|
||
70 0.00000000 -0.68619947 0.00000000 0.00000000 -0.99073565
|
||
11 12 13 14 15
|
||
1 0.81638675 2.84015232 -0.03876473 0.00000000 0.00000000
|
||
2 0.18832975 1.41988423 -0.04933289 0.00000000 0.00000000
|
||
3 -1.24722253 -6.95423894 0.36351926 0.00000000 0.00000000
|
||
4 -0.03776983 0.65659728 -0.12510438 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.85934171 0.05832275
|
||
6 0.00000000 0.00000000 0.00000000 0.05832275 0.85934171
|
||
7 0.11731930 -0.18353681 1.27678068 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 3.22172506 -0.21865557
|
||
9 0.00000000 0.00000000 0.00000000 -0.21865557 -3.22172506
|
||
10 -0.46355479 0.69771936 -4.77902891 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.50205889 0.03407428
|
||
12 0.00000000 0.00000000 0.00000000 0.03407428 0.50205889
|
||
13 0.49828481 -0.52090134 0.89454038 0.00000000 0.00000000
|
||
14 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.01861154 0.00126315
|
||
17 0.02050024 0.05898921 -0.02414022 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00126315 0.01861154
|
||
19 0.00573777 0.05804097 0.03908926 0.00000000 0.00000000
|
||
20 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.11678184 -0.00792588
|
||
23 0.18229703 1.01813800 0.05918589 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00792588 -0.11678184
|
||
25 0.29102318 1.03051308 -0.49768032 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -1.28343345 0.08710547
|
||
27 0.00000000 0.00000000 0.00000000 0.03895475 0.57396889
|
||
28 0.06701556 -0.11232423 0.84234775 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.57396889 0.03895475
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.55391323 0.03759359
|
||
32 0.00000000 0.00000000 0.00000000 0.08710547 1.28343345
|
||
33 0.06701556 -0.11232423 0.84234775 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.03759359 0.55391323
|
||
35 0.18525680 -0.26726919 1.84258797 0.00000000 0.00000000
|
||
36 2.77211916 -0.62611577 -0.03346764 0.00000000 0.00000000
|
||
37 1.36030087 -0.50469166 -0.05337153 0.00000000 0.00000000
|
||
38 -6.77022254 2.17714594 0.35247269 0.00000000 0.00000000
|
||
39 0.63154406 -0.37390016 -0.05148583 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -2.07334178 0.14071583
|
||
41 0.00000000 0.00000000 0.00000000 0.14071583 2.07334178
|
||
42 0.14636736 -0.14599297 -1.42934333 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 7.86201530 -0.53358788
|
||
44 0.00000000 0.00000000 0.00000000 -0.53358788 -7.86201530
|
||
45 -0.54150925 0.57750939 5.38652407 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -1.49317992 0.10134077
|
||
47 0.00000000 0.00000000 0.00000000 0.10134077 1.49317992
|
||
48 0.34833477 -0.58554755 -1.09519430 0.00000000 0.00000000
|
||
49 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.02532138 -0.00171854
|
||
52 0.05886046 -0.00913489 -0.02379999 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00171854 -0.02532138
|
||
54 0.05153281 -0.02187724 0.03887714 0.00000000 0.00000000
|
||
55 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.16795026 0.01139863
|
||
58 0.95129970 -0.31014926 0.06112793 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.01139863 0.16795026
|
||
60 1.01147205 -0.21964811 -0.50189989 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -3.06950761 0.20832471
|
||
62 0.00000000 0.00000000 0.00000000 0.09316564 1.37272554
|
||
63 0.09270935 -0.08349277 -0.94160505 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -1.37272554 0.09316564
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -1.36184513 0.09242720
|
||
67 0.00000000 0.00000000 0.00000000 0.20832471 3.06950761
|
||
68 0.09270935 -0.08349277 -0.94160505 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.09242720 1.36184513
|
||
70 0.20630118 -0.22636826 -2.06965125 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.06035879 0.20233937 -1.97733174 -0.74681435 0.00000000
|
||
6 -0.20233937 0.06035879 -0.74681435 1.97733174 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -0.22211992 -0.74460746 7.48691010 2.82771566 0.00000000
|
||
9 0.74460746 -0.22211992 2.82771566 -7.48691010 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.07136853 0.23924707 -1.44658230 -0.54635669 0.00000000
|
||
12 -0.23924707 0.07136853 -0.54635669 1.44658230 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.07370374
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002806
|
||
16 0.02898544 0.09716721 0.00038966 0.00014717 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.07370374
|
||
18 -0.09716721 0.02898544 0.00014717 -0.00038966 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.51220209
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00019499
|
||
22 -0.19663238 -0.65916618 -0.00273400 -0.00103260 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.51220209
|
||
24 0.65916618 -0.19663238 -0.00103260 0.00273400 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.09089542 0.30470662 -2.91179775 -1.09975089 0.00000000
|
||
27 -0.13626894 0.04064967 -0.49182355 1.30219554 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00483742
|
||
29 0.04064967 0.13626894 -1.30219554 -0.49182355 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000184
|
||
31 0.03576143 0.11988222 -1.30963548 -0.49463353 0.00000000
|
||
32 -0.30470662 0.09089542 -1.09975089 2.91179775 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00483742
|
||
34 -0.11988222 0.03576143 -0.49463353 1.30963548 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -0.10006070 -0.33543119 0.77132211 0.29131906 0.00000000
|
||
41 0.33543119 -0.10006070 0.29131906 -0.77132211 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.38853101 1.30246354 -2.95155386 -1.11476630 0.00000000
|
||
44 -1.30246354 0.38853101 -1.11476630 2.95155386 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 -0.07271232 -0.33767941 0.00000000
|
||
45 0.00000000 -1.22145029 0.00000000 0.00000000 -0.73007274
|
||
46 0.00000000 0.00000000 0.13812723 -0.02974286 0.00000000
|
||
47 0.00000000 0.00000000 0.02974286 0.13812723 0.00000000
|
||
48 0.00000000 0.18400136 0.00000000 0.00000000 0.73156783
|
||
49 0.51395734 -0.41591134 0.00000000 0.00000000 -0.51066565
|
||
50 -0.02713843 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.82088021 -0.17675969 0.00000000
|
||
52 -0.51395734 -0.41591134 0.00000000 0.00000000 -0.51066565
|
||
53 0.00000000 0.00000000 0.17675969 0.82088021 0.00000000
|
||
54 0.00000000 0.91516075 0.00000000 0.00000000 0.82583224
|
||
55 -0.26033693 0.26294777 0.00000000 0.00000000 0.67025528
|
||
56 0.01374654 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.48637141 0.10473009 0.00000000
|
||
58 0.26033693 0.26294777 0.00000000 0.00000000 0.67025528
|
||
59 0.00000000 0.00000000 -0.10473009 -0.48637141 0.00000000
|
||
60 0.00000000 -0.39057629 0.00000000 0.00000000 -0.55853351
|
||
61 0.00000000 0.00000000 0.07405368 -0.01594594 0.00000000
|
||
62 0.00000000 0.00000000 0.00713124 0.03311781 0.00000000
|
||
63 0.01562952 0.24891604 0.00000000 0.00000000 0.01381617
|
||
64 0.00000000 0.00000000 0.03311781 -0.00713124 0.00000000
|
||
65 -0.00082528 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.16119269 -0.03470954 0.00000000
|
||
67 0.00000000 0.00000000 0.01594594 0.07405368 0.00000000
|
||
68 -0.01562952 0.24891604 0.00000000 0.00000000 0.01381617
|
||
69 0.00000000 0.00000000 0.03470954 0.16119269 0.00000000
|
||
70 0.00000000 0.53787516 0.00000000 0.00000000 0.58707577
|
||
61 62 63 64 65
|
||
1 7.45283634 0.00000000 0.00000000 -9.90027764 0.00000000
|
||
2 -1.71670132 0.00000000 0.00000000 2.09765338 0.00000000
|
||
3 -4.85177892 0.00000000 -0.00000000 6.69945982 0.00000000
|
||
4 -2.06264939 0.00000000 0.00000000 2.44966697 0.00000000
|
||
5 0.00000000 0.50811449 0.01685050 0.00000000 -1.14232863
|
||
6 0.00000000 0.01685050 -0.50811449 0.00000000 -0.61229662
|
||
7 -0.14194138 0.00000000 0.00000000 -0.80083423 0.00000000
|
||
8 0.00000000 -3.60834951 -0.11966298 0.00000000 7.40539154
|
||
9 0.00000000 -0.11966298 3.60834951 0.00000000 3.96934481
|
||
10 0.97643823 0.00000000 -0.00000000 4.68258727 0.00000000
|
||
11 0.00000000 0.22920233 0.00760099 0.00000000 -0.57786385
|
||
12 0.00000000 0.00760099 -0.22920233 0.00000000 -0.30973931
|
||
13 -0.09057069 0.00000000 0.00000000 -0.40849746 0.00000000
|
||
14 -0.31711621 0.00000000 0.00000000 0.43605557 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00915410 -0.00030358 0.00000000 0.00282334
|
||
17 -0.31711621 0.00000000 0.00000000 0.43605557 0.00000000
|
||
18 0.00000000 -0.00030358 0.00915410 0.00000000 0.00151333
|
||
19 -0.21433694 0.00000000 0.00000000 0.40055151 0.00000000
|
||
20 0.50378734 0.00000000 0.00000000 -0.68947448 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00347074 0.00011510 0.00000000 -0.00570875
|
||
23 0.50378734 0.00000000 0.00000000 -0.68947448 0.00000000
|
||
24 0.00000000 0.00011510 -0.00347074 0.00000000 -0.00305993
|
||
25 0.42627204 0.00000000 0.00000000 -0.59852711 0.00000000
|
||
26 0.00000000 2.03683646 0.06754721 0.00000000 -4.13629669
|
||
27 0.00000000 0.03020803 -0.91090096 0.00000000 -0.99151087
|
||
28 -0.20734160 0.00000000 0.00000000 -1.17269529 0.00000000
|
||
29 0.00000000 0.91090096 0.03020803 0.00000000 -1.84980811
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.94379873 0.03129901 0.00000000 -1.83664543
|
||
32 0.00000000 0.06754721 -2.03683646 0.00000000 -2.21708571
|
||
33 -0.20734160 0.00000000 0.00000000 -1.17269529 0.00000000
|
||
34 0.00000000 0.03129901 -0.94379873 0.00000000 -0.98445558
|
||
35 -0.57302932 0.00000000 0.00000000 -2.49572037 0.00000000
|
||
36 12.47488361 0.00000000 -0.00000000 3.53031627 0.00000000
|
||
37 -2.77194364 0.00000000 0.00000000 -0.68211655 0.00000000
|
||
38 -8.25801765 0.00000000 0.00000000 -2.52814967 0.00000000
|
||
39 -3.28193810 0.00000000 0.00000000 -0.73732859 0.00000000
|
||
40 0.00000000 1.23089465 0.04081992 0.00000000 0.60418397
|
||
41 0.00000000 0.04081992 -1.23089465 0.00000000 0.32384709
|
||
42 -0.25171052 0.00000000 0.00000000 -0.90098891 0.00000000
|
||
43 0.00000000 -8.16614965 -0.27081241 0.00000000 -3.72051453
|
||
44 0.00000000 -0.27081241 8.16614965 0.00000000 -1.99422339
|
||
45 1.51450668 0.00000000 -0.00000000 5.34941524 0.00000000
|
||
46 0.00000000 0.59756379 0.01981689 0.00000000 0.31962880
|
||
47 0.00000000 0.01981689 -0.59756379 0.00000000 0.17132341
|
||
48 -0.15192625 0.00000000 0.00000000 -0.45325900 0.00000000
|
||
49 -0.52052730 0.00000000 0.00000000 -0.16226824 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00885327 0.00029360 0.00000000 -0.00273836
|
||
52 -0.52052730 0.00000000 0.00000000 -0.16226824 0.00000000
|
||
53 0.00000000 0.00029360 -0.00885327 0.00000000 -0.00146778
|
||
54 -0.48852900 0.00000000 0.00000000 -0.16440707 0.00000000
|
||
55 0.83355950 0.00000000 0.00000000 0.26724081 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00667029 -0.00022121 0.00000000 -0.00255844
|
||
58 0.83355950 0.00000000 0.00000000 0.26724081 0.00000000
|
||
59 0.00000000 -0.00022121 0.00667029 0.00000000 -0.00137134
|
||
60 0.80160633 0.00000000 0.00000000 0.21639000 0.00000000
|
||
61 0.00000000 4.57510585 0.15172333 0.00000000 2.06505606
|
||
62 0.00000000 0.06785274 -2.04604953 0.00000000 0.49501419
|
||
63 -0.39826058 0.00000000 0.00000000 -1.31589650 0.00000000
|
||
64 0.00000000 2.04604953 0.06785274 0.00000000 0.92352115
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 2.06167849 0.06837104 0.00000000 0.89545884
|
||
67 0.00000000 0.15172333 -4.57510585 -0.00000000 1.10688537
|
||
68 -0.39826058 0.00000000 0.00000000 -1.31589650 0.00000000
|
||
69 0.00000000 0.06837104 -2.06167849 0.00000000 0.47997258
|
||
70 -0.80148383 0.00000000 0.00000000 -2.89593053 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.71604771 -6.44150290 53.75001898 56.07555624
|
||
2 0.00000000 0.71186473 1.34465333 -26.07935731 -27.03490998
|
||
3 0.00000000 1.82250309 4.07721776 -31.53747085 -33.39207775
|
||
4 0.00000000 0.72172991 1.81159299 -15.21128930 -15.59249395
|
||
5 -0.61229662 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 1.14232863 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.68482219 1.53688147 0.01673747 -0.32313471
|
||
8 3.96934481 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -7.40539154 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 4.91802541 -8.08489508 0.03436115 1.09968234
|
||
11 -0.30973931 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.57786385 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.39168059 0.57825576 0.03590440 -0.17550878
|
||
14 0.00000000 0.05002078 0.22819601 3.48690346 3.60608354
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00151333 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.05002078 0.22819601 3.48690346 3.60608354
|
||
18 -0.00282334 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.14247136 0.62023919 3.50184608 3.55216304
|
||
20 0.00000000 -0.13917828 -0.27411006 3.25013413 3.42021967
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00305993 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.13917828 -0.27411006 3.25013413 3.42021967
|
||
24 0.00570875 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.32523134 -0.74446213 3.17638185 3.55890987
|
||
26 -2.21708571 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.84980811 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.17807154 2.05993080 0.02489451 -0.28684776
|
||
29 -0.99151087 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.98445558 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 4.13629669 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.17807154 2.05993080 0.02489451 -0.28684776
|
||
34 1.83664543 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -2.89162711 4.16620045 -0.08506267 -0.42742629
|
||
36 0.00000000 1.49732415 5.58144110 54.89337437 -54.95334122
|
||
37 0.00000000 -0.18466917 -1.22425014 -26.63109868 26.49115393
|
||
38 0.00000000 -0.88779828 -3.55787691 -32.21911234 32.73415130
|
||
39 0.00000000 -0.42797308 -1.57025614 -15.52902141 15.27486048
|
||
40 0.32384709 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.60418397 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 1.30648195 0.99233129 -0.00989818 -0.32354918
|
||
43 -1.99422339 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 3.72051453 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -7.88216086 -4.54123928 -0.05756639 1.09929869
|
||
46 0.17132341 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.31962880 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.58574250 0.30982814 -0.03223732 -0.17627267
|
||
49 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00146778 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09470007 -0.16680040 3.56059510 -3.53352125
|
||
53 0.00273836 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.23075391 -0.54737466 3.57438773 -3.47932326
|
||
55 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00137134 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.05473290 0.22243965 3.32019371 -3.35268711
|
||
59 0.00255844 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.14639620 0.72239847 3.24938370 -3.49284520
|
||
61 1.10688537 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.92352115 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
|
||
64 0.49501419 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.47997258 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -2.06505606 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 1.94934566 1.19577675 -0.01883371 -0.28739483
|
||
69 -0.89545884 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 4.34761350 2.15635130 0.09406849 -0.42589053
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49787772
|
||
2 0.06076290
|
||
3 0.24734898
|
||
4 0.34754831
|
||
5 0.43748692
|
||
6 0.43748692
|
||
7 0.53340274
|
||
8 0.61601147
|
||
9 0.61601147
|
||
10 0.87373515
|
||
11 1.15163585
|
||
12 1.24419940
|
||
13 1.62154928
|
||
14 1.82608122
|
||
15 1.82608122
|
||
16 1.89312308
|
||
17 1.89312308
|
||
18 1.91606771
|
||
19 1.91606771
|
||
20 2.03589538
|
||
21 2.03589538
|
||
22 2.09243971
|
||
23 2.14407092
|
||
24 2.14407092
|
||
25 2.26592973
|
||
26 2.44365098
|
||
27 2.44365098
|
||
28 3.03898725
|
||
29 3.07930179
|
||
30 3.20091050
|
||
31 4.39702449
|
||
32 4.39702449
|
||
33 4.48357991
|
||
34 4.53200065
|
||
35 4.53200065
|
||
36 4.73611397
|
||
37 5.94015202
|
||
38 5.94015202
|
||
39 6.00511299
|
||
40 6.03303664
|
||
41 6.03303664
|
||
42 6.05370735
|
||
43 6.05370735
|
||
44 6.08387876
|
||
45 6.08387876
|
||
46 6.10490088
|
||
47 6.10490088
|
||
48 6.25830406
|
||
49 6.25830406
|
||
50 6.70305759
|
||
51 8.04893705
|
||
52 8.04893705
|
||
53 8.10249378
|
||
54 8.10249378
|
||
55 8.18011165
|
||
56 8.18011165
|
||
57 8.28314837
|
||
58 8.40645554
|
||
59 8.40645554
|
||
60 9.06445151
|
||
61 9.63252128
|
||
62 9.69632360
|
||
63 9.69632360
|
||
64 9.70410543
|
||
65 9.75992634
|
||
66 9.75992634
|
||
67 9.92744876
|
||
68 9.97750967
|
||
69 22.58887939
|
||
70 23.12351722
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49787772
|
||
2 0.06076290
|
||
3 0.24734898
|
||
4 0.34754831
|
||
5 0.43748692
|
||
6 0.43748692
|
||
7 0.53340274
|
||
8 0.61601147
|
||
9 0.61601147
|
||
10 0.87373515
|
||
11 1.15163585
|
||
12 1.24419940
|
||
13 1.62154928
|
||
14 1.82608122
|
||
15 1.82608122
|
||
16 1.89312308
|
||
17 1.89312308
|
||
18 1.91606771
|
||
19 1.91606771
|
||
20 2.03589538
|
||
21 2.03589538
|
||
22 2.09243971
|
||
23 2.14407092
|
||
24 2.14407092
|
||
25 2.26592973
|
||
26 2.44365098
|
||
27 2.44365098
|
||
28 3.03898725
|
||
29 3.07930179
|
||
30 3.20091050
|
||
31 4.39702449
|
||
32 4.39702449
|
||
33 4.48357991
|
||
34 4.53200065
|
||
35 4.53200065
|
||
36 4.73611397
|
||
37 5.94015202
|
||
38 5.94015202
|
||
39 6.00511299
|
||
40 6.03303664
|
||
41 6.03303664
|
||
42 6.05370735
|
||
43 6.05370735
|
||
44 6.08387876
|
||
45 6.08387876
|
||
46 6.10490088
|
||
47 6.10490088
|
||
48 6.25830406
|
||
49 6.25830406
|
||
50 6.70305759
|
||
51 8.04893705
|
||
52 8.04893705
|
||
53 8.10249378
|
||
54 8.10249378
|
||
55 8.18011165
|
||
56 8.18011165
|
||
57 8.28314837
|
||
58 8.40645554
|
||
59 8.40645554
|
||
60 9.06445151
|
||
61 9.63252128
|
||
62 9.69632360
|
||
63 9.69632360
|
||
64 9.70410543
|
||
65 9.75992634
|
||
66 9.75992634
|
||
67 9.92744876
|
||
68 9.97750967
|
||
69 22.58887939
|
||
70 23.12351722
|
||
|
||
Total CPU time for UHF = 2.626 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.667 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 | 0.565763 | 15.395197 |
|
||
| 2 | 0.590459 | 16.067202 |
|
||
| 3 | 0.770652 | 20.970521 |
|
||
| 4 | 0.795385 | 21.643531 |
|
||
| 5 | 0.850443 | 23.141743 |
|
||
| 6 | 0.873669 | 23.773756 |
|
||
| 7 | 0.955133 | 25.990492 |
|
||
| 8 | 0.955133 | 25.990492 |
|
||
| 9 | 1.001608 | 27.255148 |
|
||
| 10 | 1.001608 | 27.255148 |
|
||
| 11 | 1.056585 | 28.751138 |
|
||
| 12 | 1.091582 | 29.703458 |
|
||
| 13 | 1.131501 | 30.789723 |
|
||
| 14 | 1.131501 | 30.789723 |
|
||
| 15 | 1.146143 | 31.188140 |
|
||
| 16 | 1.146143 | 31.188140 |
|
||
| 17 | 1.390388 | 37.834378 |
|
||
| 18 | 1.403629 | 38.194685 |
|
||
| 19 | 1.699440 | 46.244105 |
|
||
| 20 | 1.724670 | 46.930669 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.547943 -13.547943| 0.148116 0.148116| 0.951996 0.951996| -13.406937 -13.406937|
|
||
| 2| 1.653443 1.653443| -0.909119 -0.909119| 0.974403 0.974403| 0.767594 0.767594|
|
||
| 3| 6.730709 6.730709| -0.212429 -0.212429| 0.991426 0.991426| 6.520101 6.520101|
|
||
| 4| 9.457271 9.457271| -1.026641 -1.026641| 0.964772 0.964772| 8.466797 8.466797|
|
||
| 5| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969|
|
||
| 6| 11.904625 11.904625| -0.517914 -0.517914| 0.982126 0.982126| 11.395969 11.395969|
|
||
| 7| 14.514628 14.514628| -0.930841 -0.930841| 0.915680 0.915680| 13.662276 13.662276|
|
||
| 8| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153|
|
||
| 9| 16.762526 16.762526| -0.718092 -0.718092| 0.966969 0.966969| 16.068153 16.068153|
|
||
| 10| 23.775544 23.775544| -0.749108 -0.749108| 0.681445 0.681445| 23.265069 23.265069|
|
||
| 11| 31.337608 31.337608| -0.688163 -0.688163| 0.601177 0.601177| 30.923900 30.923900|
|
||
| 12| 33.856390 33.856390| -0.318257 -0.318257| 0.396258 0.396258| 33.730278 33.730278|
|
||
| 13| 44.124604 44.124604| -2.628656 -2.628656| 0.094765 0.094765| 43.875498 43.875498|
|
||
| 14| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169|
|
||
| 15| 49.690201 49.690201| -1.414125 -1.414125| 0.385420 0.385420| 49.145169 49.145169|
|
||
| 16| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395|
|
||
| 17| 51.514503 51.514503| -0.307456 -0.307456| 0.754930 0.754930| 51.282395 51.282395|
|
||
| 18| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155|
|
||
| 19| 52.138858 52.138858| -1.117536 -1.117536| 0.830133 0.830133| 51.211155 51.211155|
|
||
| 20| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952|
|
||
| 21| 55.399535 55.399535| -0.665311 -0.665311| 0.934275 0.934275| 54.777952 54.777952|
|
||
| 22| 56.938185 56.938185| -1.820235 -1.820235| 0.589763 0.589763| 55.864677 55.864677|
|
||
| 23| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179|
|
||
| 24| 58.343142 58.343142| -0.899918 -0.899918| 0.931154 0.931154| 57.505179 57.505179|
|
||
| 25| 61.659089 61.659089| -0.064754 -0.064754| 0.190564 0.190564| 61.646749 61.646749|
|
||
| 26| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207|
|
||
| 27| 66.495130 66.495130| -3.442368 -3.442368| 0.302095 0.302095| 65.455207 65.455207|
|
||
| 28| 82.695055 82.695055| 0.838196 0.838196| 0.196717 0.196717| 82.859943 82.859943|
|
||
| 29| 83.792070 83.792070| 1.846208 1.846208| 0.178391 0.178391| 84.121416 84.121416|
|
||
| 30| 87.101211 87.101211| 2.108460 2.108460| 0.134654 0.134654| 87.385124 87.385124|
|
||
| 31| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338|
|
||
| 32| 119.649131 119.649131| -0.683708 -0.683708| 0.804134 0.804134| 119.099338 119.099338|
|
||
| 33| 122.004424 122.004424| -0.242004 -0.242004| 0.592681 0.592681| 121.860993 121.860993|
|
||
| 34| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895|
|
||
| 35| 123.322019 123.322019| -1.007270 -1.007270| 0.713934 0.713934| 122.602895 122.602895|
|
||
| 36| 128.876226 128.876226| -1.130773 -1.130773| 0.628098 0.628098| 128.165990 128.165990|
|
||
| 37| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102|
|
||
| 38| 161.639770 161.639770| -0.655370 -0.655370| 0.870757 0.870757| 161.069102 161.069102|
|
||
| 39| 163.407448 163.407448| -0.224818 -0.224818| 0.854393 0.854393| 163.215365 163.215365|
|
||
| 40| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040|
|
||
| 41| 164.167289 164.167289| -0.991705 -0.991705| 0.942063 0.942063| 163.233040 163.233040|
|
||
| 42| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055|
|
||
| 43| 164.729768 164.729768| -1.087576 -1.087576| 0.944037 0.944037| 163.703055 163.703055|
|
||
| 44| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639|
|
||
| 45| 165.550773 165.550773| -1.124289 -1.124289| 0.942048 0.942048| 164.491639 164.491639|
|
||
| 46| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234|
|
||
| 47| 166.122814 166.122814| -1.141507 -1.141507| 0.934362 0.934362| 165.056234 165.056234|
|
||
| 48| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726|
|
||
| 49| 170.297128 170.297128| -1.506555 -1.506555| 0.873783 0.873783| 168.980726 168.980726|
|
||
| 50| 182.399488 182.399488| -1.536665 -1.536665| 0.536995 0.536995| 181.574306 181.574306|
|
||
| 51| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993|
|
||
| 52| 219.022733 219.022733| -2.010797 -2.010797| 0.581730 0.581730| 217.852993 217.852993|
|
||
| 53| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451|
|
||
| 54| 220.480086 220.480086| -2.538511 -2.538511| 0.837749 0.837749| 218.353451 218.353451|
|
||
| 55| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166|
|
||
| 56| 222.592176 222.592176| -2.598121 -2.598121| 0.570801 0.570801| 221.109166 221.109166|
|
||
| 57| 225.395948 225.395948| -2.634498 -2.634498| 0.337376 0.337376| 224.507131 224.507131|
|
||
| 58| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991|
|
||
| 59| 228.751307 228.751307| -3.837222 -3.837222| 0.262512 0.262512| 227.743991 227.743991|
|
||
| 60| 246.656289 246.656289| 4.135238 4.135238| 0.039426 0.039426| 246.819324 246.819324|
|
||
| 61| 262.114255 262.114255| -3.606447 -3.606447| 0.425515 0.425515| 260.579659 260.579659|
|
||
| 62| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998|
|
||
| 63| 263.850404 263.850404| -2.019661 -2.019661| 0.847868 0.847868| 262.137998 262.137998|
|
||
| 64| 264.062159 264.062159| -2.742298 -2.742298| 0.774302 0.774302| 261.938792 261.938792|
|
||
| 65| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253|
|
||
| 66| 265.581123 265.581123| -2.202474 -2.202474| 0.852619 0.852619| 263.703253 263.703253|
|
||
| 67| 270.139641 270.139641| -2.992387 -2.992387| 0.310479 0.310479| 269.210567 269.210567|
|
||
| 68| 271.501867 271.501867| -4.819821 -4.819821| 0.097345 0.097345| 271.032681 271.032681|
|
||
| 69| 614.674717 614.674717| -1.019669 -1.019669| 0.967592 0.967592| 613.688093 613.688093|
|
||
| 70| 629.222953 629.222953| -3.777724 -3.777724| 0.402352 0.402352| 627.702978 627.702978|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.406937 eV
|
||
UG0W0 LUMO energy: 0.767594 eV
|
||
UG0W0 HOMO-LUMO gap : 14.174531 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.039031 au
|
||
RPA@UG0W0 correlation energy: -0.032030 au
|
||
GM@UG0W0 total energy : -1.067445 au
|
||
GM@UG0W0 correlation energy: -0.060443 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.255472 | 6.951746 |
|
||
| 2 | 0.291906 | 7.943162 |
|
||
| 3 | 0.463132 | 12.602451 |
|
||
| 4 | 0.487959 | 13.278035 |
|
||
| 5 | 0.561711 | 15.284922 |
|
||
| 6 | 0.561711 | 15.284922 |
|
||
| 7 | 0.574507 | 15.633124 |
|
||
| 8 | 0.585325 | 15.927516 |
|
||
| 9 | 0.612930 | 16.678675 |
|
||
| 10 | 0.612930 | 16.678675 |
|
||
| 11 | 0.666322 | 18.131545 |
|
||
| 12 | 0.704313 | 19.165325 |
|
||
| 13 | 0.798616 | 21.731454 |
|
||
| 14 | 0.798616 | 21.731454 |
|
||
| 15 | 0.814518 | 22.164172 |
|
||
| 16 | 0.814518 | 22.164172 |
|
||
| 17 | 1.051219 | 28.605132 |
|
||
| 18 | 1.066886 | 29.031443 |
|
||
| 19 | 1.274286 | 34.675101 |
|
||
| 20 | 1.284701 | 34.958485 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.210735 1.465880 0.285266
|
||
3 0.000000 -0.000000 -0.423071 0.178989 0.055264
|
||
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 -0.000000 -0.000000 0.209082 0.043715 0.017058
|
||
9 -1.156369 -0.664099 -0.000000 1.778216 0.726615
|
||
10 -0.664099 1.156369 0.000000 1.778216 0.726615
|
||
11 -0.000000 -0.000000 0.742159 0.550800 0.244673
|
||
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.005767 -0.194941 -0.000000 0.038035 0.020250
|
||
14 -0.194941 -0.005767 0.000000 0.038035 0.020250
|
||
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 0.202113 0.040850 0.029055
|
||
19 -0.000000 -0.000000 0.057583 0.003316 0.002817
|
||
20 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 6.951746 eV f = 0.0000 <S**2> = 0.3628
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.692765
|
||
1A -> 4A = -0.133474
|
||
1B -> 2B = -0.692765
|
||
1B -> 4B = 0.133474
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 7.943162 eV f = 0.2853 <S**2> = 0.1207
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.694364
|
||
1B -> 2B = 0.694364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.602451 eV f = 0.0553 <S**2> = 1.2350
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.691450
|
||
1B -> 3B = -0.691450
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.278035 eV f = 0.0000 <S**2> = 0.9769
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697408
|
||
1B -> 3B = -0.697408
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.284922 eV f = 0.0000 <S**2> = 1.3037
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.665380
|
||
1A -> 6A = 0.208738
|
||
1B -> 5B = 0.690521
|
||
1B -> 8B = 0.113516
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.284922 eV f = 0.0000 <S**2> = 1.3037
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.208738
|
||
1A -> 6A = -0.665380
|
||
1B -> 6B = 0.690521
|
||
1B -> 9B = 0.113516
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.633124 eV f = 0.0000 <S**2> = 0.9739
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.130219
|
||
1A -> 3A = 0.106268
|
||
1A -> 4A = -0.685140
|
||
1B -> 2B = 0.130219
|
||
1B -> 3B = 0.106268
|
||
1B -> 4B = 0.685140
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.927516 eV f = 0.0171 <S**2> = 0.7177
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.690299
|
||
1B -> 4B = 0.690299
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.678675 eV f = 0.7266 <S**2> = 0.7281
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.689310
|
||
1A -> 8A = -0.144339
|
||
1B -> 5B = -0.681618
|
||
1B -> 6B = -0.103127
|
||
1B -> 8B = -0.144730
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.678675 eV f = 0.7266 <S**2> = 0.7281
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.689310
|
||
1A -> 9A = -0.144339
|
||
1B -> 5B = 0.103127
|
||
1B -> 6B = -0.681618
|
||
1B -> 9B = -0.144730
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.131545 eV f = 0.2447 <S**2> = 1.2974
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.689755
|
||
1B -> 7B = -0.689755
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.165325 eV f = 0.0000 <S**2> = 0.6309
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.699540
|
||
1B -> 7B = 0.699540
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.731454 eV f = 0.0203 <S**2> = 1.2707
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.139312
|
||
1A -> 9A = 0.685822
|
||
1B -> 6B = -0.125670
|
||
1B -> 8B = -0.532184
|
||
1B -> 9B = 0.437406
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.731454 eV f = 0.0203 <S**2> = 1.2707
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.139312
|
||
1A -> 8A = -0.685822
|
||
1B -> 5B = 0.125670
|
||
1B -> 8B = -0.437406
|
||
1B -> 9B = -0.532184
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.164172 eV f = 0.0000 <S**2> = 0.6971
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.113851
|
||
1A -> 8A = -0.304123
|
||
1A -> 9A = -0.627650
|
||
1B -> 6B = -0.113578
|
||
1B -> 8B = -0.230945
|
||
1B -> 9B = 0.658103
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.164172 eV f = 0.0000 <S**2> = 0.6971
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.113851
|
||
1A -> 8A = 0.627650
|
||
1A -> 9A = -0.304123
|
||
1B -> 5B = 0.113578
|
||
1B -> 8B = -0.658103
|
||
1B -> 9B = -0.230945
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.605132 eV f = 0.0000 <S**2> = 1.3510
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.697328
|
||
1B -> 10B = 0.697328
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.031443 eV f = 0.0291 <S**2> = 0.6502
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.698710
|
||
1B -> 10B = -0.698710
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.675101 eV f = 0.0028 <S**2> = 1.1313
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702284
|
||
1B -> 11B = 0.702284
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 34.958485 eV f = 0.0000 <S**2> = 0.9646
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.692000
|
||
1A -> 12A = -0.132845
|
||
1B -> 11B = -0.692000
|
||
1B -> 12B = 0.132845
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.127863
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0070013043
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.520 seconds
|
||
|
||
Total CPU time for QuAcK = 20.026 seconds
|
||
|