2667 lines
195 KiB
Plaintext
2667 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.351091 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 1.7952398192
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------------------
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Nuclear repulsion energy = 0.5570286428
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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 = 1.114 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 | -0.8334484204 | -0.7386537652 | 1.000000 |
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| 2 | -0.8587363829 | -0.6803313667 | 0.015479 |
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| 3 | -0.8615036486 | -0.6610620633 | 0.005282 |
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||
| 4 | -0.8619517549 | -0.6543546130 | 0.002957 |
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||
| 5 | -0.8620509497 | -0.6518611701 | 0.001647 |
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| 6 | -0.8620767623 | -0.6508748807 | 0.000916 |
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||
| 7 | -0.8620839743 | -0.6504644763 | 0.000509 |
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||
| 8 | -0.8620860597 | -0.6502871741 | 0.000283 |
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||
| 9 | -0.8620866749 | -0.6502085564 | 0.000157 |
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||
| 10 | -0.8620868588 | -0.6501730883 | 0.000087 |
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||
| 11 | -0.8620869142 | -0.6501569071 | 0.000049 |
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||
| 12 | -0.8620869311 | -0.6501494723 | 0.000027 |
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||
| 13 | -0.8620869362 | -0.6501460409 | 0.000015 |
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||
| 14 | -0.8620869378 | -0.6501444528 | 0.000008 |
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||
| 15 | -0.8620869383 | -0.6501437165 | 0.000005 |
|
||
| 16 | -0.8620869384 | -0.6501433748 | 0.000003 |
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||
| 17 | -0.8620869385 | -0.6501432160 | 0.000001 |
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||
| 18 | -0.8620869385 | -0.6501431423 | 0.000001 |
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||
| 19 | -0.8620869385 | -0.6501431080 | 0.000000 |
|
||
| 20 | -0.8620869385 | -0.6501430921 | 0.000000 |
|
||
| 21 | -0.8620869385 | -0.6501430847 | 0.000000 |
|
||
| 22 | -0.8620869385 | -0.6501430813 | 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: -1.7824866148 au
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One-electron a energy: -1.7824866148 au
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||
One-electron b energy: 0.0000000000 au
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||
Kinetic energy: 1.1682862791 au
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||
Kinetic a energy: 1.1682862791 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.9507728939 au
|
||
Potential a energy: -2.9507728939 au
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||
Potential b energy: 0.0000000000 au
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||
-------------------------------------------------
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Two-electron energy: 0.3633710335 au
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||
Two-electron aa energy: 0.3633710335 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.0135141148 au
|
||
Hartree aa energy: 1.0135141148 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6501430813 au
|
||
Exchange a energy: -0.6501430813 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
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Electronic energy: -1.4191155813 au
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||
Nuclear repulsion: 0.5570286428 au
|
||
UHF energy: -0.8620869385 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -7.382682 eV
|
||
UHF LUMO a energy: 4.849303 eV
|
||
UHF HOMOa-LUMOa gap: 12.231985 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -1.864513 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 -0.000000 0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
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||
1 0.83236129 -0.67025981 0.04674374 -0.13930611 -0.00000033
|
||
2 -0.00177751 -0.03452739 0.15378317 0.40221269 0.00000038
|
||
3 -0.13746648 -0.09778045 -1.44531316 -1.68226752 -0.00000147
|
||
4 -0.17853406 -0.70528078 1.08043773 3.24572172 0.00000239
|
||
5 0.00000001 -0.00000012 -0.00000000 -0.00000030 0.37583636
|
||
6 -0.00000001 0.00000006 0.00000000 0.00000015 -0.21240672
|
||
7 -0.00584095 0.00710478 -0.00191159 0.06251440 0.00000006
|
||
8 -0.00000003 0.00000040 0.00000002 0.00000104 -1.33200979
|
||
9 0.00000002 -0.00000020 -0.00000001 -0.00000052 0.75279523
|
||
10 0.05072673 -0.00761335 -0.02630008 -0.07587677 -0.00000007
|
||
11 0.00000008 -0.00000028 0.00000000 -0.00000058 0.71452720
|
||
12 -0.00000004 0.00000014 -0.00000000 0.00000029 -0.40382036
|
||
13 -0.01075818 0.01282768 -0.02272152 0.50039844 0.00000050
|
||
14 0.00052873 -0.00062844 0.01334194 0.01192521 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
16 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00209375
|
||
17 0.00052873 -0.00062844 0.01334194 0.01192521 0.00000001
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118330
|
||
19 0.00303414 -0.00084601 0.01394364 0.03126606 0.00000003
|
||
20 0.00431817 -0.00786247 0.17528318 0.19543905 0.00000018
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00381742
|
||
23 0.00431817 -0.00786247 0.17528318 0.19543905 0.00000018
|
||
24 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00215744
|
||
25 0.00725874 -0.01923065 0.15446733 0.40241139 0.00000036
|
||
26 0.00000002 -0.00000017 -0.00000001 -0.00000043 0.54484353
|
||
27 -0.00000000 0.00000004 0.00000000 0.00000010 -0.13770707
|
||
28 -0.00677568 0.00196435 0.00078148 0.03698377 0.00000004
|
||
29 0.00000001 -0.00000007 -0.00000000 -0.00000019 0.24366143
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000001 -0.00000007 -0.00000000 -0.00000019 0.24465646
|
||
32 -0.00000001 0.00000008 0.00000000 0.00000021 -0.30792237
|
||
33 -0.00677568 0.00196435 0.00078148 0.03698377 0.00000004
|
||
34 -0.00000000 0.00000004 0.00000000 0.00000010 -0.13826941
|
||
35 -0.01403898 0.00141670 0.00490115 0.13969629 0.00000013
|
||
36 0.83236129 0.67025981 0.04674374 0.13930611 0.00000033
|
||
37 -0.00177751 0.03452739 0.15378317 -0.40221269 -0.00000038
|
||
38 -0.13746648 0.09778045 -1.44531316 1.68226752 0.00000147
|
||
39 -0.17853406 0.70528078 1.08043773 -3.24572172 -0.00000239
|
||
40 -0.00000001 -0.00000012 0.00000000 -0.00000030 0.37583636
|
||
41 0.00000001 0.00000006 -0.00000000 0.00000015 -0.21240672
|
||
42 0.00584095 0.00710478 0.00191159 0.06251440 0.00000006
|
||
43 0.00000003 0.00000040 -0.00000002 0.00000104 -1.33200979
|
||
44 -0.00000002 -0.00000020 0.00000001 -0.00000052 0.75279523
|
||
45 -0.05072673 -0.00761335 0.02630008 -0.07587677 -0.00000007
|
||
46 -0.00000008 -0.00000028 -0.00000000 -0.00000058 0.71452720
|
||
47 0.00000004 0.00000014 0.00000000 0.00000029 -0.40382036
|
||
48 0.01075818 0.01282768 0.02272152 0.50039844 0.00000050
|
||
49 0.00052873 0.00062844 0.01334194 -0.01192521 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00209375
|
||
52 0.00052873 0.00062844 0.01334194 -0.01192521 -0.00000001
|
||
53 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00118330
|
||
54 0.00303414 0.00084601 0.01394364 -0.03126606 -0.00000003
|
||
55 0.00431817 0.00786247 0.17528318 -0.19543905 -0.00000018
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
|
||
57 0.00000000 0.00000001 -0.00000000 0.00000001 -0.00381742
|
||
58 0.00431817 0.00786247 0.17528318 -0.19543905 -0.00000018
|
||
59 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00215744
|
||
60 0.00725874 0.01923065 0.15446733 -0.40241139 -0.00000036
|
||
61 -0.00000002 -0.00000017 0.00000001 -0.00000043 0.54484353
|
||
62 0.00000000 0.00000004 -0.00000000 0.00000010 -0.13770707
|
||
63 0.00677568 0.00196435 -0.00078148 0.03698377 0.00000004
|
||
64 -0.00000001 -0.00000007 0.00000000 -0.00000019 0.24366143
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00000001 -0.00000007 0.00000000 -0.00000019 0.24465646
|
||
67 0.00000001 0.00000008 -0.00000000 0.00000021 -0.30792237
|
||
68 0.00677568 0.00196435 -0.00078148 0.03698377 0.00000004
|
||
69 0.00000000 0.00000004 -0.00000000 0.00000010 -0.13826941
|
||
70 0.01403898 0.00141670 -0.00490115 0.13969629 0.00000013
|
||
6 7 8 9 10
|
||
1 -0.00000002 -0.20723648 -0.00000001 0.00000001 1.81110701
|
||
2 0.00000002 -0.03601224 -0.00000001 0.00000001 0.94338004
|
||
3 -0.00000007 1.13529580 -0.00000020 0.00000019 -4.22817184
|
||
4 0.00000012 -0.44395050 0.00000009 -0.00000009 0.33598352
|
||
5 0.21240672 0.00000015 0.20414534 -0.57163862 -0.00000000
|
||
6 0.37583636 -0.00000008 -0.57163862 -0.20414534 0.00000000
|
||
7 0.00000000 -0.57641209 0.00000013 -0.00000013 -0.20924005
|
||
8 -0.75279523 -0.00000054 -0.74603087 2.08900217 0.00000000
|
||
9 -1.33200979 0.00000027 2.08900217 0.74603087 -0.00000000
|
||
10 -0.00000000 2.09247350 -0.00000049 0.00000047 0.79750156
|
||
11 0.40382036 0.00000046 0.58548630 -1.63945248 0.00000003
|
||
12 0.71452720 -0.00000023 -1.63945248 -0.58548630 -0.00000001
|
||
13 0.00000002 -1.38376402 0.00000032 -0.00000030 -0.39340497
|
||
14 0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00118330 -0.00000000 -0.00252260 0.00706366 -0.00000000
|
||
17 0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
|
||
18 0.00209375 0.00000000 0.00706366 0.00252260 0.00000000
|
||
19 0.00000000 0.01633783 -0.00000001 0.00000000 0.05307730
|
||
20 0.00000001 -0.02774659 -0.00000000 -0.00000000 0.69637484
|
||
21 -0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
22 0.00215744 0.00000003 0.02271839 -0.06361503 0.00000001
|
||
23 0.00000001 -0.02774659 -0.00000000 0.00000001 0.69637484
|
||
24 0.00381742 -0.00000001 -0.06361503 -0.02271839 -0.00000000
|
||
25 0.00000002 -0.11342053 0.00000002 -0.00000002 0.59931902
|
||
26 0.30792237 0.00000022 0.29398103 -0.82319250 -0.00000000
|
||
27 0.24366143 -0.00000005 -0.36814288 -0.13147231 0.00000000
|
||
28 0.00000000 -0.37779743 0.00000009 -0.00000008 -0.14145668
|
||
29 0.13770707 0.00000010 0.13147231 -0.36814288 -0.00000000
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
31 0.13826941 0.00000010 0.13782855 -0.38594131 -0.00000000
|
||
32 0.54484353 -0.00000011 -0.82319250 -0.29398103 0.00000000
|
||
33 0.00000000 -0.37779743 0.00000009 -0.00000008 -0.14145668
|
||
34 0.24465646 -0.00000005 -0.38594131 -0.13782855 0.00000000
|
||
35 0.00000001 -0.84836941 0.00000020 -0.00000019 -0.30639082
|
||
36 0.00000002 -0.20723648 -0.00000001 0.00000001 1.81110701
|
||
37 -0.00000002 -0.03601224 -0.00000001 0.00000001 0.94338004
|
||
38 0.00000007 1.13529580 -0.00000020 0.00000019 -4.22817184
|
||
39 -0.00000012 -0.44395050 0.00000009 -0.00000009 0.33598352
|
||
40 0.21240672 -0.00000015 -0.20414534 0.57163862 0.00000000
|
||
41 0.37583636 0.00000008 0.57163862 0.20414534 -0.00000000
|
||
42 0.00000000 0.57641209 -0.00000013 0.00000013 0.20924005
|
||
43 -0.75279523 0.00000054 0.74603087 -2.08900217 -0.00000000
|
||
44 -1.33200979 -0.00000027 -2.08900217 -0.74603087 0.00000000
|
||
45 -0.00000000 -2.09247350 0.00000049 -0.00000047 -0.79750156
|
||
46 0.40382036 -0.00000046 -0.58548630 1.63945248 -0.00000003
|
||
47 0.71452720 0.00000023 1.63945248 0.58548630 0.00000001
|
||
48 0.00000002 1.38376402 -0.00000032 0.00000030 0.39340497
|
||
49 -0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
|
||
50 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 -0.00118330 -0.00000000 -0.00252260 0.00706366 -0.00000000
|
||
52 -0.00000000 -0.01113166 0.00000000 -0.00000000 0.03328517
|
||
53 -0.00209375 0.00000000 0.00706366 0.00252260 0.00000000
|
||
54 -0.00000000 0.01633783 -0.00000001 0.00000000 0.05307730
|
||
55 -0.00000001 -0.02774659 -0.00000000 -0.00000000 0.69637484
|
||
56 0.00000000 0.00000000 -0.00000001 0.00000000 0.00000000
|
||
57 -0.00215744 0.00000003 0.02271839 -0.06361503 0.00000001
|
||
58 -0.00000001 -0.02774659 -0.00000000 0.00000001 0.69637484
|
||
59 -0.00381742 -0.00000001 -0.06361503 -0.02271839 -0.00000000
|
||
60 -0.00000002 -0.11342053 0.00000002 -0.00000002 0.59931902
|
||
61 0.30792237 -0.00000022 -0.29398103 0.82319250 0.00000000
|
||
62 0.24366143 0.00000005 0.36814288 0.13147231 -0.00000000
|
||
63 0.00000000 0.37779743 -0.00000009 0.00000008 0.14145668
|
||
64 0.13770707 -0.00000010 -0.13147231 0.36814288 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
66 0.13826941 -0.00000010 -0.13782855 0.38594131 0.00000000
|
||
67 0.54484353 0.00000011 0.82319250 0.29398103 -0.00000000
|
||
68 0.00000000 0.37779743 -0.00000009 0.00000008 0.14145668
|
||
69 0.24465646 0.00000005 0.38594131 0.13782855 -0.00000000
|
||
70 0.00000001 0.84836941 -0.00000020 0.00000019 0.30639082
|
||
11 12 13 14 15
|
||
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68 0.00000000 0.00000010 -0.00000006 -7.11302699 -0.00000000
|
||
69 0.57522307 0.17609828 1.53638689 -0.00000001 -1.29739942
|
||
70 0.00000001 0.00000017 -0.00000011 -13.75953979 -0.00000002
|
||
66 67 68 69 70
|
||
1 0.00000012 0.93061286 1.50739484 54.71827170 -60.55573925
|
||
2 -0.00000009 -1.31026239 2.98333243 -26.57351461 29.11920520
|
||
3 -0.00000010 -0.95065984 0.60068764 -31.72783397 39.52090759
|
||
4 -0.00000003 -0.17355504 0.00864755 -15.55894571 16.77355911
|
||
5 0.07685234 -0.00000001 0.00000000 -0.00000000 0.00000000
|
||
6 -0.06345974 0.00000000 -0.00000000 0.00000000 -0.00000000
|
||
7 -0.00000003 -0.68776184 -1.60501210 0.39554654 1.70204307
|
||
8 -0.91300485 0.00000006 -0.00000001 0.00000001 -0.00000001
|
||
9 0.75390085 -0.00000003 0.00000000 -0.00000001 0.00000000
|
||
10 -0.00000010 -1.80152868 10.12582816 -0.69847930 -4.72597512
|
||
11 0.26330497 -0.00000002 0.00000000 -0.00000000 0.00000000
|
||
12 -0.21742036 0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
13 0.00000002 0.48833710 1.96146621 0.03706228 2.20857545
|
||
14 0.00000000 0.05417075 0.30921836 3.53264180 -3.85249141
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.64960045 -0.00000004 -0.00000000 -0.00000000 0.00000000
|
||
17 0.00000000 0.05417075 0.30921836 3.53264180 -3.85249141
|
||
18 -0.53639839 0.00000002 0.00000000 0.00000000 0.00000000
|
||
19 -0.00000000 -0.16054313 2.34639442 3.60549848 -3.03343193
|
||
20 0.00000001 0.04567044 0.65739054 3.19430061 -3.94431870
|
||
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.56583405 -0.00000003 0.00000000 0.00000000 0.00000000
|
||
23 0.00000001 0.04567044 0.65739054 3.19430061 -3.94431870
|
||
24 -0.46722947 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
25 0.00000007 1.23447505 4.54813944 3.08345021 -3.02970999
|
||
26 0.55547148 -0.00000003 0.00000000 -0.00000001 0.00000000
|
||
27 -0.20512468 0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
28 0.00000001 0.16861209 -1.31640092 0.20693773 1.02753613
|
||
29 0.24841440 -0.00000002 0.00000000 -0.00000000 0.00000000
|
||
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.29739942 -0.00000007 0.00000000 -0.00000000 0.00000000
|
||
32 -0.45867272 0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
33 0.00000001 0.16861209 -1.31640092 0.20693773 1.02753613
|
||
34 -1.07130923 0.00000004 -0.00000000 0.00000000 -0.00000000
|
||
35 0.00000010 2.09111580 -0.46620875 0.11420819 3.18533510
|
||
36 0.00000012 0.93061286 -1.50739484 54.71827170 60.55573925
|
||
37 -0.00000009 -1.31026239 -2.98333243 -26.57351461 -29.11920520
|
||
38 -0.00000010 -0.95065984 -0.60068764 -31.72783397 -39.52090759
|
||
39 -0.00000003 -0.17355504 -0.00864755 -15.55894571 -16.77355911
|
||
40 -0.07685234 0.00000001 0.00000000 0.00000000 0.00000000
|
||
41 0.06345974 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
42 0.00000003 0.68776184 -1.60501210 -0.39554654 1.70204307
|
||
43 0.91300485 -0.00000006 -0.00000001 -0.00000001 -0.00000001
|
||
44 -0.75390085 0.00000003 0.00000000 0.00000001 0.00000000
|
||
45 0.00000010 1.80152868 10.12582816 0.69847930 -4.72597512
|
||
46 -0.26330497 0.00000002 0.00000000 0.00000000 0.00000000
|
||
47 0.21742036 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
48 -0.00000002 -0.48833710 1.96146621 -0.03706228 2.20857545
|
||
49 0.00000000 0.05417075 -0.30921836 3.53264180 3.85249141
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.64960045 -0.00000004 0.00000000 -0.00000000 0.00000000
|
||
52 0.00000000 0.05417075 -0.30921836 3.53264180 3.85249141
|
||
53 -0.53639839 0.00000002 -0.00000000 0.00000000 0.00000000
|
||
54 -0.00000000 -0.16054313 -2.34639442 3.60549848 3.03343193
|
||
55 0.00000001 0.04567044 -0.65739054 3.19430061 3.94431870
|
||
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.56583405 -0.00000003 -0.00000000 0.00000000 0.00000000
|
||
58 0.00000001 0.04567044 -0.65739054 3.19430061 3.94431870
|
||
59 -0.46722947 0.00000002 0.00000000 -0.00000000 0.00000000
|
||
60 0.00000007 1.23447505 -4.54813944 3.08345021 3.02970999
|
||
61 -0.55547148 0.00000003 0.00000000 0.00000001 0.00000000
|
||
62 0.20512468 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
63 -0.00000001 -0.16861209 -1.31640092 -0.20693773 1.02753613
|
||
64 -0.24841440 0.00000002 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.29739942 0.00000007 0.00000000 0.00000000 0.00000000
|
||
67 0.45867272 -0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
68 -0.00000001 -0.16861209 -1.31640092 -0.20693773 1.02753613
|
||
69 1.07130923 -0.00000004 -0.00000000 -0.00000000 -0.00000000
|
||
70 -0.00000010 -2.09111580 -0.46620875 -0.11420819 3.18533510
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.64282048 0.40246866 0.02647895 -0.00000005 -0.00000011
|
||
2 -0.03321519 0.18421242 -0.22925629 0.00000024 0.00000055
|
||
3 -0.28064654 -0.55876636 1.73307502 -0.00000097 -0.00000224
|
||
4 0.15443634 2.30461126 -1.12734160 0.00000112 0.00000259
|
||
5 -0.00000001 -0.00000004 0.00000003 -0.02678502 0.48255559
|
||
6 0.00000001 0.00000002 -0.00000001 -0.48255559 -0.02678502
|
||
7 0.01251452 0.02372586 -0.02400740 0.00000003 0.00000007
|
||
8 0.00000004 0.00000014 -0.00000011 0.09634961 -1.73582242
|
||
9 -0.00000002 -0.00000007 0.00000005 1.73582242 0.09634961
|
||
10 -0.02967415 -0.02541297 0.12025384 -0.00000004 -0.00000010
|
||
11 -0.00000006 -0.00000008 0.00000004 -0.04778268 0.86084666
|
||
12 0.00000003 0.00000004 -0.00000002 -0.86084666 -0.04778268
|
||
13 0.04206940 0.28458740 -0.04050040 0.00000019 0.00000043
|
||
14 0.00345527 0.00652975 -0.01477597 0.00000000 0.00000001
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000
|
||
16 0.00000000 -0.00000000 -0.00000000 -0.00009263 0.00166886
|
||
17 0.00345527 0.00652975 -0.01477597 0.00000001 0.00000001
|
||
18 -0.00000000 0.00000000 0.00000000 -0.00166886 -0.00009263
|
||
19 0.00396964 0.01536616 -0.01443288 0.00000001 0.00000003
|
||
20 0.01983173 0.08993933 -0.20855489 0.00000011 0.00000022
|
||
21 0.00000000 0.00000000 0.00000000 0.00000002 0.00000001
|
||
22 -0.00000000 0.00000001 0.00000000 -0.00038061 0.00685696
|
||
23 0.01983173 0.08993933 -0.20855489 0.00000010 0.00000025
|
||
24 0.00000000 -0.00000000 -0.00000000 -0.00685696 -0.00038061
|
||
25 0.02188521 0.19840630 -0.18923259 0.00000020 0.00000047
|
||
26 -0.00000002 -0.00000006 0.00000004 -0.03899812 0.70258530
|
||
27 0.00000000 0.00000001 -0.00000001 -0.31420570 -0.01744049
|
||
28 0.00657914 0.01560960 -0.01786992 0.00000002 0.00000004
|
||
29 -0.00000001 -0.00000003 0.00000002 -0.01744049 0.31420570
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00000001 -0.00000003 0.00000002 -0.01748361 0.31498249
|
||
32 0.00000001 0.00000003 -0.00000002 -0.70258530 -0.03899812
|
||
33 0.00657914 0.01560960 -0.01786992 0.00000002 0.00000004
|
||
34 0.00000000 0.00000001 -0.00000001 -0.31498249 -0.01748361
|
||
35 0.01556081 0.06408035 -0.04386676 0.00000007 0.00000016
|
||
36 0.64282048 -0.40246866 0.02647895 0.00000005 0.00000011
|
||
37 -0.03321519 -0.18421242 -0.22925629 -0.00000024 -0.00000055
|
||
38 -0.28064654 0.55876636 1.73307502 0.00000097 0.00000224
|
||
39 0.15443634 -2.30461126 -1.12734160 -0.00000112 -0.00000259
|
||
40 0.00000001 -0.00000004 -0.00000003 -0.02678502 0.48255559
|
||
41 -0.00000001 0.00000002 0.00000001 -0.48255559 -0.02678502
|
||
42 -0.01251452 0.02372586 0.02400740 0.00000003 0.00000007
|
||
43 -0.00000004 0.00000014 0.00000011 0.09634961 -1.73582242
|
||
44 0.00000002 -0.00000007 -0.00000005 1.73582242 0.09634961
|
||
45 0.02967415 -0.02541297 -0.12025384 -0.00000004 -0.00000010
|
||
46 0.00000006 -0.00000008 -0.00000004 -0.04778268 0.86084666
|
||
47 -0.00000003 0.00000004 0.00000002 -0.86084666 -0.04778268
|
||
48 -0.04206940 0.28458740 0.04050040 0.00000019 0.00000043
|
||
49 0.00345527 -0.00652975 -0.01477597 -0.00000000 -0.00000001
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00000000 0.00009263 -0.00166886
|
||
52 0.00345527 -0.00652975 -0.01477597 -0.00000001 -0.00000001
|
||
53 -0.00000000 -0.00000000 0.00000000 0.00166886 0.00009263
|
||
54 0.00396964 -0.01536616 -0.01443288 -0.00000001 -0.00000003
|
||
55 0.01983173 -0.08993933 -0.20855489 -0.00000011 -0.00000022
|
||
56 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00000001
|
||
57 -0.00000000 -0.00000001 0.00000000 0.00038061 -0.00685696
|
||
58 0.01983173 -0.08993933 -0.20855489 -0.00000010 -0.00000025
|
||
59 0.00000000 0.00000000 -0.00000000 0.00685696 0.00038061
|
||
60 0.02188521 -0.19840630 -0.18923259 -0.00000020 -0.00000047
|
||
61 0.00000002 -0.00000006 -0.00000004 -0.03899812 0.70258530
|
||
62 -0.00000000 0.00000001 0.00000001 -0.31420570 -0.01744049
|
||
63 -0.00657914 0.01560960 0.01786992 0.00000002 0.00000004
|
||
64 0.00000001 -0.00000003 -0.00000002 -0.01744049 0.31420570
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000001 -0.00000003 -0.00000002 -0.01748361 0.31498249
|
||
67 -0.00000001 0.00000003 0.00000002 -0.70258530 -0.03899812
|
||
68 -0.00657914 0.01560960 0.01786992 0.00000002 0.00000004
|
||
69 -0.00000000 0.00000001 0.00000001 -0.31498249 -0.01748361
|
||
70 -0.01556081 0.06408035 0.04386676 0.00000007 0.00000016
|
||
6 7 8 9 10
|
||
1 0.18273728 0.15362671 0.00000004 -0.00000105 0.08540639
|
||
2 -0.55920777 -0.00306696 -0.00000000 0.00000006 0.54523036
|
||
3 1.97672066 -0.94563559 -0.00000029 0.00000715 10.17974985
|
||
4 -2.56837158 0.36611613 0.00000012 -0.00000284 0.82648679
|
||
5 0.00000047 0.00000453 0.26495447 0.58594560 0.00000002
|
||
6 -0.00000023 -0.00000227 0.58594560 -0.26495447 -0.00000001
|
||
7 -0.08159333 0.63880587 0.00000021 -0.00000505 0.23612803
|
||
8 -0.00000170 -0.00001666 -0.97470984 -2.15556635 -0.00000007
|
||
9 0.00000085 0.00000837 -2.15556635 0.97470984 0.00000004
|
||
10 0.10981628 -2.35039518 -0.00000076 0.00001856 -0.32466963
|
||
11 0.00000080 0.00001257 0.73807292 1.63224489 0.00000003
|
||
12 -0.00000040 -0.00000631 1.63224489 -0.73807292 -0.00000002
|
||
13 -0.62971875 1.46487715 0.00000047 -0.00001152 6.34981728
|
||
14 -0.01206450 0.01049451 0.00000001 -0.00000008 0.00687219
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
16 0.00000000 -0.00000006 -0.00338196 -0.00747918 0.00000000
|
||
17 -0.01206450 0.01049451 0.00000000 -0.00000008 0.00687219
|
||
18 -0.00000000 0.00000003 -0.00747918 0.00338196 -0.00000000
|
||
19 -0.03556635 -0.02167166 -0.00000001 0.00000017 0.02521100
|
||
20 -0.23709862 -0.00557670 -0.00000002 0.00000007 -0.19520600
|
||
21 0.00000000 0.00000000 -0.00000001 0.00000001 0.00000000
|
||
22 0.00000002 0.00000055 0.03389921 0.07496796 -0.00000000
|
||
23 -0.23709862 -0.00557670 0.00000001 0.00000009 -0.19520600
|
||
24 -0.00000001 -0.00000027 0.07496796 -0.03389921 0.00000000
|
||
25 -0.49383312 0.10473743 0.00000003 -0.00000077 1.00470564
|
||
26 0.00000068 0.00000653 0.38215382 0.84513144 0.00000003
|
||
27 -0.00000015 -0.00000147 0.37795427 -0.17090439 -0.00000001
|
||
28 -0.04779017 0.42006533 0.00000014 -0.00000332 0.13740976
|
||
29 0.00000031 0.00000292 0.17090439 0.37795427 0.00000001
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
31 0.00000031 0.00000307 0.17966444 0.39732709 0.00000001
|
||
32 -0.00000034 -0.00000328 0.84513144 -0.38215382 -0.00000001
|
||
33 -0.04779017 0.42006533 0.00000013 -0.00000332 0.13740976
|
||
34 -0.00000015 -0.00000154 0.39732709 -0.17966444 -0.00000001
|
||
35 -0.17705948 0.94439049 0.00000030 -0.00000746 0.52859330
|
||
36 -0.18273728 0.15362671 0.00000004 -0.00000105 -0.08540639
|
||
37 0.55920777 -0.00306696 -0.00000000 0.00000006 -0.54523036
|
||
38 -1.97672066 -0.94563559 -0.00000029 0.00000715 -10.17974985
|
||
39 2.56837158 0.36611613 0.00000012 -0.00000284 -0.82648679
|
||
40 0.00000047 -0.00000453 -0.26495447 -0.58594560 0.00000002
|
||
41 -0.00000023 0.00000227 -0.58594560 0.26495447 -0.00000001
|
||
42 -0.08159333 -0.63880587 -0.00000021 0.00000505 0.23612803
|
||
43 -0.00000170 0.00001666 0.97470984 2.15556635 -0.00000007
|
||
44 0.00000085 -0.00000837 2.15556635 -0.97470984 0.00000004
|
||
45 0.10981628 2.35039518 0.00000076 -0.00001856 -0.32466963
|
||
46 0.00000080 -0.00001257 -0.73807292 -1.63224489 0.00000003
|
||
47 -0.00000040 0.00000631 -1.63224489 0.73807292 -0.00000002
|
||
48 -0.62971875 -1.46487715 -0.00000047 0.00001152 6.34981728
|
||
49 0.01206450 0.01049451 0.00000001 -0.00000008 -0.00687219
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
|
||
51 -0.00000000 -0.00000006 -0.00338196 -0.00747918 -0.00000000
|
||
52 0.01206450 0.01049451 0.00000000 -0.00000008 -0.00687219
|
||
53 0.00000000 0.00000003 -0.00747918 0.00338196 0.00000000
|
||
54 0.03556635 -0.02167166 -0.00000001 0.00000017 -0.02521100
|
||
55 0.23709862 -0.00557670 -0.00000002 0.00000007 0.19520600
|
||
56 0.00000000 0.00000000 -0.00000001 0.00000001 0.00000000
|
||
57 -0.00000002 0.00000055 0.03389921 0.07496796 0.00000000
|
||
58 0.23709862 -0.00557670 0.00000001 0.00000009 0.19520600
|
||
59 0.00000001 -0.00000027 0.07496796 -0.03389921 -0.00000000
|
||
60 0.49383312 0.10473743 0.00000003 -0.00000077 -1.00470564
|
||
61 0.00000068 -0.00000653 -0.38215382 -0.84513144 0.00000003
|
||
62 -0.00000015 0.00000147 -0.37795427 0.17090439 -0.00000001
|
||
63 -0.04779017 -0.42006533 -0.00000014 0.00000332 0.13740976
|
||
64 0.00000031 -0.00000292 -0.17090439 -0.37795427 0.00000001
|
||
65 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
|
||
66 0.00000031 -0.00000307 -0.17966444 -0.39732709 0.00000001
|
||
67 -0.00000034 0.00000328 -0.84513144 0.38215382 -0.00000001
|
||
68 -0.04779017 -0.42006533 -0.00000013 0.00000332 0.13740976
|
||
69 -0.00000015 0.00000154 -0.39732709 0.17966444 -0.00000001
|
||
70 -0.17705948 -0.94439049 -0.00000030 0.00000746 0.52859330
|
||
11 12 13 14 15
|
||
1 -1.89916145 -1.95569421 0.00000004 0.00000018 0.00000000
|
||
2 -0.93785208 -1.60348559 0.00000003 0.00000015 0.00000000
|
||
3 4.27091809 8.05258669 -0.00000008 -0.00000035 0.00000000
|
||
4 -0.27874769 -1.29114673 0.00000001 0.00000006 0.00000000
|
||
5 0.00000006 -0.00000008 -0.90814652 -1.08978779 -0.00000022
|
||
6 -0.00000003 0.00000004 -1.08978779 0.90814652 -0.00000011
|
||
7 0.18945820 -0.08933160 0.00000000 0.00000001 0.00000000
|
||
8 -0.00000019 0.00000032 3.41841596 4.10214419 0.00000085
|
||
9 0.00000010 -0.00000016 4.10214419 -3.41841596 0.00000043
|
||
10 -0.72283865 0.07804112 0.00000000 0.00000001 0.00000000
|
||
11 0.00000009 -0.00000006 -0.61584007 -0.73901620 -0.00000024
|
||
12 -0.00000005 0.00000003 -0.73901620 0.61584007 -0.00000012
|
||
13 0.34502035 1.16442809 0.00000001 0.00000005 0.00000000
|
||
14 -0.03547808 -0.02608067 0.00000000 0.00000000 0.08405991
|
||
15 0.00000000 0.00000000 0.00000000 -0.00000000 0.00015703
|
||
16 0.00000000 -0.00000000 -0.00805311 -0.00966384 0.00000000
|
||
17 -0.03547808 -0.02608067 0.00000000 0.00000000 -0.08405991
|
||
18 -0.00000000 0.00000000 -0.00966384 0.00805311 0.00000000
|
||
19 -0.05455539 -0.07816661 0.00000000 0.00000001 0.00000000
|
||
20 -0.72547729 -0.81362814 -0.00000001 0.00000003 -0.57040250
|
||
21 0.00000000 0.00000000 -0.00000001 0.00000002 -0.00106552
|
||
22 -0.00000001 0.00000001 0.04946628 0.05936018 -0.00000003
|
||
23 -0.72547729 -0.81362814 0.00000003 0.00000005 0.57040250
|
||
24 0.00000000 -0.00000000 0.05936018 -0.04946628 -0.00000001
|
||
25 -0.62010241 -1.02319206 0.00000003 0.00000011 0.00000000
|
||
26 0.00000008 -0.00000012 -1.34404736 -1.61287454 -0.00000032
|
||
27 -0.00000002 0.00000003 -0.72129942 0.60107625 -0.00000008
|
||
28 0.12811505 -0.05934245 0.00000000 0.00000000 0.00979962
|
||
29 0.00000004 -0.00000005 -0.60107625 -0.72129942 -0.00000015
|
||
30 0.00000000 0.00000000 -0.00000000 0.00000000 0.00001831
|
||
31 0.00000004 -0.00000005 -0.60387919 -0.72466298 -0.00000015
|
||
32 -0.00000004 0.00000006 -1.61287454 1.34404736 -0.00000016
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|
||
20 -0.00000001 0.04587902 0.65699856 3.19398586 -3.94383515
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.57275011 -0.00000004 0.00000000 0.00000000 0.00000000
|
||
23 -0.00000001 0.04587902 0.65699856 3.19398586 -3.94383515
|
||
24 0.44837272 0.00000002 -0.00000000 -0.00000000 0.00000000
|
||
25 -0.00000008 1.22561253 4.52797553 3.08315560 -3.02753094
|
||
26 -0.57257010 -0.00000004 0.00000000 -0.00000001 0.00000000
|
||
27 0.20045535 0.00000001 -0.00000000 0.00000000 -0.00000000
|
||
28 -0.00000002 0.17308854 -1.30784422 0.20669514 1.02700383
|
||
29 -0.25606113 -0.00000002 0.00000000 -0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.32251716 -0.00000009 0.00000000 -0.00000000 0.00000000
|
||
32 0.44823180 0.00000002 -0.00000000 0.00000000 -0.00000000
|
||
33 -0.00000002 0.17308854 -1.30784422 0.20669514 1.02700383
|
||
34 1.03532169 0.00000005 -0.00000000 0.00000000 -0.00000000
|
||
35 -0.00000013 2.09208389 -0.45522714 0.11351937 3.18526243
|
||
36 -0.00000014 0.91196651 -1.52157199 54.72031427 60.55685053
|
||
37 0.00000011 -1.30208880 -2.94661160 -26.57370544 -29.12054739
|
||
38 0.00000012 -0.93785231 -0.58239038 -31.72814087 -39.52162664
|
||
39 0.00000003 -0.16884733 -0.00316364 -15.55967283 -16.77421348
|
||
40 0.07933775 0.00000001 0.00000000 0.00000000 0.00000000
|
||
41 -0.06210890 -0.00000000 -0.00000000 -0.00000000 -0.00000000
|
||
42 -0.00000004 0.68530505 -1.59172506 -0.39540457 1.70138119
|
||
43 -0.94263344 -0.00000007 -0.00000001 -0.00000001 -0.00000001
|
||
44 0.73793285 0.00000003 0.00000000 0.00000001 0.00000000
|
||
45 -0.00000013 1.81106637 10.06452394 0.69731715 -4.72167766
|
||
46 0.26762150 0.00000002 0.00000000 0.00000000 0.00000000
|
||
47 -0.20950529 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
48 0.00000003 -0.48593295 1.95183946 -0.03690478 2.20942739
|
||
49 -0.00000000 0.05506987 -0.31247189 3.53252504 3.85218168
|
||
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.66405146 -0.00000005 0.00000000 -0.00000000 0.00000000
|
||
52 -0.00000000 0.05506987 -0.31247189 3.53252504 3.85218168
|
||
53 0.51984723 0.00000002 -0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.15593218 -2.34730381 3.60537326 3.03214171
|
||
55 -0.00000001 0.04587902 -0.65699856 3.19398586 3.94383515
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.57275011 -0.00000004 -0.00000000 0.00000000 0.00000000
|
||
58 -0.00000001 0.04587902 -0.65699856 3.19398586 3.94383515
|
||
59 0.44837272 0.00000002 0.00000000 -0.00000000 0.00000000
|
||
60 -0.00000008 1.22561253 -4.52797553 3.08315560 3.02753094
|
||
61 0.57257010 0.00000004 0.00000000 0.00000001 0.00000000
|
||
62 -0.20045535 -0.00000001 -0.00000000 -0.00000000 -0.00000000
|
||
63 0.00000002 -0.17308854 -1.30784422 -0.20669514 1.02700383
|
||
64 0.25606113 0.00000002 0.00000000 0.00000000 0.00000000
|
||
65 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.32251716 0.00000009 0.00000000 0.00000000 0.00000000
|
||
67 -0.44823180 -0.00000002 -0.00000000 -0.00000000 -0.00000000
|
||
68 0.00000002 -0.17308854 -1.30784422 -0.20669514 1.02700383
|
||
69 -1.03532169 -0.00000005 -0.00000000 -0.00000000 -0.00000000
|
||
70 0.00000013 -2.09208389 -0.45522714 -0.11351937 3.18526243
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.78443597
|
||
2 -0.27130857
|
||
3 0.17820860
|
||
4 0.30513429
|
||
5 0.37556795
|
||
6 0.37556795
|
||
7 0.63639881
|
||
8 0.67282634
|
||
9 0.67282634
|
||
10 1.00291040
|
||
11 1.00490676
|
||
12 1.19237827
|
||
13 1.59733379
|
||
14 1.59733379
|
||
15 1.82316339
|
||
16 1.82316339
|
||
17 1.85381154
|
||
18 2.04667954
|
||
19 2.04667954
|
||
20 2.25740132
|
||
21 2.25740132
|
||
22 2.38218795
|
||
23 2.38218795
|
||
24 2.44270736
|
||
25 2.85095840
|
||
26 3.10476494
|
||
27 3.10476494
|
||
28 3.12958560
|
||
29 3.27456942
|
||
30 4.21746983
|
||
31 4.24289207
|
||
32 4.24289207
|
||
33 4.61348315
|
||
34 4.61348315
|
||
35 4.63598305
|
||
36 5.65909976
|
||
37 5.65909976
|
||
38 5.67820007
|
||
39 5.67820007
|
||
40 6.35363649
|
||
41 6.35363649
|
||
42 6.44462381
|
||
43 6.57813430
|
||
44 6.57813430
|
||
45 7.53014756
|
||
46 7.53014756
|
||
47 7.71744101
|
||
48 7.78639966
|
||
49 7.78639966
|
||
50 7.95652344
|
||
51 7.95652344
|
||
52 8.24667732
|
||
53 8.24667732
|
||
54 8.33026195
|
||
55 8.33026195
|
||
56 8.71145523
|
||
57 8.96412487
|
||
58 9.36401316
|
||
59 9.50322842
|
||
60 9.56270834
|
||
61 9.56270834
|
||
62 9.65180501
|
||
63 9.65180501
|
||
64 10.41145168
|
||
65 10.52976817
|
||
66 10.52976817
|
||
67 10.94521371
|
||
68 13.53949706
|
||
69 22.68257132
|
||
70 26.17952261
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.06851958
|
||
2 0.15847795
|
||
3 0.25137276
|
||
4 0.44965949
|
||
5 0.44965949
|
||
6 0.48194074
|
||
7 0.73276967
|
||
8 0.73592483
|
||
9 0.73592483
|
||
10 1.05514240
|
||
11 1.08114445
|
||
12 1.29653101
|
||
13 1.67356845
|
||
14 1.67356845
|
||
15 1.87052511
|
||
16 1.87052511
|
||
17 1.95510108
|
||
18 2.11750492
|
||
19 2.11750492
|
||
20 2.31574156
|
||
21 2.31574156
|
||
22 2.42484017
|
||
23 2.42484017
|
||
24 2.51031743
|
||
25 2.91291423
|
||
26 3.14065022
|
||
27 3.14065022
|
||
28 3.20051051
|
||
29 3.34090324
|
||
30 4.27383847
|
||
31 4.29398143
|
||
32 4.29398143
|
||
33 4.66384960
|
||
34 4.66384960
|
||
35 4.69555966
|
||
36 5.69887391
|
||
37 5.69887391
|
||
38 5.71182810
|
||
39 5.71182810
|
||
40 6.38512040
|
||
41 6.38512040
|
||
42 6.47691392
|
||
43 6.62631437
|
||
44 6.62631437
|
||
45 7.56048979
|
||
46 7.56048979
|
||
47 7.77290740
|
||
48 7.82286575
|
||
49 7.82286575
|
||
50 8.00356158
|
||
51 8.00356158
|
||
52 8.29297737
|
||
53 8.29297737
|
||
54 8.37186624
|
||
55 8.37186624
|
||
56 8.74500296
|
||
57 9.01700563
|
||
58 9.42297598
|
||
59 9.56954762
|
||
60 9.60736004
|
||
61 9.60736004
|
||
62 9.69896807
|
||
63 9.69896807
|
||
64 10.43459094
|
||
65 10.56797715
|
||
66 10.56797715
|
||
67 10.98998859
|
||
68 13.57923857
|
||
69 22.69734156
|
||
70 26.19665473
|
||
|
||
Total CPU time for UHF = 1.681 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.895 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 | 0.466645 | 12.698056 |
|
||
| 2 | 0.620770 | 16.892000 |
|
||
| 3 | 0.667904 | 18.174583 |
|
||
| 4 | 0.667904 | 18.174583 |
|
||
| 5 | 0.968369 | 26.350672 |
|
||
| 6 | 0.981549 | 26.709299 |
|
||
| 7 | 0.981549 | 26.709299 |
|
||
| 8 | 0.988374 | 26.895033 |
|
||
| 9 | 1.124524 | 30.599853 |
|
||
| 10 | 1.215174 | 33.066570 |
|
||
| 11 | 1.215174 | 33.066570 |
|
||
| 12 | 1.287866 | 35.044617 |
|
||
| 13 | 1.306794 | 35.559674 |
|
||
| 14 | 1.451318 | 39.492373 |
|
||
| 15 | 1.474165 | 40.114068 |
|
||
| 16 | 1.474165 | 40.114068 |
|
||
| 17 | 1.501192 | 40.849516 |
|
||
| 18 | 1.805321 | 49.125292 |
|
||
| 19 | 1.839816 | 50.063950 |
|
||
| 20 | 1.882736 | 51.231863 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -21.345590 -1.864513| 0.851048 -1.722526| 0.918862 0.955507| -20.563594 -3.510399|
|
||
| 2| -7.382682 4.312405| -0.105106 -0.549231| 0.964529 0.982169| -7.484060 3.772967|
|
||
| 3| 4.849303 6.840201| -0.187629 -0.888460| 0.992209 0.961695| 4.663135 5.985774|
|
||
| 4| 8.303127 12.235858| -0.247957 -0.899674| 0.987255 0.967207| 8.058330 11.365687|
|
||
| 5| 10.219725 12.235858| -0.583056 -0.899674| 0.979170 0.967207| 9.648813 11.365687|
|
||
| 6| 10.219725 13.114275| -0.583056 -1.599841| 0.979170 0.937942| 9.648813 11.613717|
|
||
| 7| 17.317294 19.939678| -0.520418 -0.918250| 0.979026 0.927748| 16.807790 19.087773|
|
||
| 8| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043|
|
||
| 9| 18.308537 20.025535| -0.511632 -0.643486| 0.968180 0.940955| 17.813186 19.420043|
|
||
| 10| 27.290582 28.711887| -0.900893 -1.168447| 0.929820 0.612790| 26.452913 27.995874|
|
||
| 11| 27.344906 29.419439| -0.815746 -1.284948| 0.830320 0.860306| 26.667575 28.313990|
|
||
| 12| 32.446265 35.280406| -0.837643 -1.416852| 0.813419 0.697512| 31.764910 34.292135|
|
||
| 13| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495|
|
||
| 14| 43.465666 45.540117| -1.041388 -1.203849| 0.874510 0.848630| 42.554962 44.518495|
|
||
| 15| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125|
|
||
| 16| 49.610803 50.899581| -0.481371 -0.525467| 0.877639 0.861055| 49.188333 50.447125|
|
||
| 17| 50.444781 53.201010| -1.333121 -1.734006| 0.859902 0.691236| 49.298428 52.002402|
|
||
| 18| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860|
|
||
| 19| 55.692987 57.620244| -1.439177 -1.676162| 0.754509 0.693479| 54.607115 56.457860|
|
||
| 20| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137|
|
||
| 21| 61.427019 63.014537| -0.929857 -1.014472| 0.881140 0.773211| 60.607684 62.230137|
|
||
| 22| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192|
|
||
| 23| 64.822636 65.983262| -0.923705 -0.927074| 0.902667 0.875949| 63.988838 65.171192|
|
||
| 24| 66.469453 68.309217| -1.658374 -1.721773| 0.720496 0.670897| 65.274601 67.154084|
|
||
| 25| 77.578530 79.264433| 7.328376 -0.377306| 0.045320 0.028673| 77.910655 79.253615|
|
||
| 26| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133|
|
||
| 27| 84.484957 85.461446| -2.196319 -1.935391| 0.683593 0.682711| 82.983570 84.140133|
|
||
| 28| 85.160362 87.090327| 1.283510 0.641509| 0.065693 0.143272| 85.244679 87.182237|
|
||
| 29| 89.105572 90.910608| -3.183570 -2.462786| 0.340841 0.322234| 88.020481 90.117014|
|
||
| 30| 114.763200 116.297068| -1.530606 -1.386392| 0.563772 0.642237| 113.900287 115.406676|
|
||
| 31| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481|
|
||
| 32| 115.454974 116.845186| 0.090500 -3.084638| 0.246064 0.112397| 115.477243 116.498481|
|
||
| 33| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686|
|
||
| 34| 125.539271 126.909812| -0.909036 -1.063193| 0.522548 0.779845| 125.064256 126.080686|
|
||
| 35| 126.151524 127.772687| -0.728424 -0.699277| 0.742221 0.503120| 125.610873 127.420866|
|
||
| 36| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453|
|
||
| 37| 153.991948 155.074258| -2.155199 -1.924570| 0.125313 0.169287| 153.721873 154.748453|
|
||
| 38| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060|
|
||
| 39| 154.511694 155.426759| -0.802451 -0.826864| 0.933265 0.930866| 153.762795 154.657060|
|
||
| 40| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625|
|
||
| 41| 172.891255 173.747976| -0.761353 -1.657079| 0.341706 0.388244| 172.631096 173.104625|
|
||
| 42| 175.367146 176.245805| 0.659257 1.192353| 0.421517 0.167617| 175.645035 176.445664|
|
||
| 43| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428|
|
||
| 44| 179.000152 180.311198| -2.295897 -2.177631| 0.582558 0.559218| 177.662659 179.093428|
|
||
| 45| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630|
|
||
| 46| 204.905752 205.731406| -1.340379 -1.237751| 0.681601 0.700284| 203.992148 204.864630|
|
||
| 47| 210.002266 211.511584| -1.858168 -1.652260| 0.610583 0.476899| 208.867701 210.723622|
|
||
| 48| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678|
|
||
| 49| 211.878727 212.871020| -1.065418 -0.993594| 0.780079 0.601193| 211.047617 212.273678|
|
||
| 50| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425|
|
||
| 51| 216.508031 217.788004| -2.484091 -2.623548| 0.728091 0.699274| 214.699387 215.953425|
|
||
| 52| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733|
|
||
| 53| 224.403520 225.663408| -2.048108 -2.222901| 0.487639 0.632811| 223.404782 224.256733|
|
||
| 54| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658|
|
||
| 55| 226.677973 227.810084| -3.138480 -2.819381| 0.233000 0.458053| 225.946706 226.518658|
|
||
| 56| 237.050771 237.963651| 0.630560 0.176397| 0.282902 0.466441| 237.229158 238.045930|
|
||
| 57| 243.926262 245.365221| -1.914554 -2.531131| 0.647560 0.263332| 242.686473 244.698693|
|
||
| 58| 254.807777 256.412237| -3.112338 -3.270697| 0.815305 0.786837| 252.270273 253.838731|
|
||
| 59| 258.596017 260.400654| -3.278122 -4.083770| 0.738487 0.380199| 256.175167 258.848009|
|
||
| 60| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414|
|
||
| 61| 260.214548 261.429583| -2.219071 -2.120604| 0.617160 0.445707| 258.845027 260.484414|
|
||
| 62| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636|
|
||
| 63| 262.638992 263.922364| -2.133416 -2.277837| 0.810178 0.776056| 260.910546 262.154636|
|
||
| 64| 283.310031 283.939682| -1.656067 -1.076748| 0.258905 0.494304| 282.881266 283.407442|
|
||
| 65| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362|
|
||
| 66| 286.529586 287.569306| -4.935915 -3.470421| 0.042928 0.071157| 286.317696 287.322362|
|
||
| 67| 297.834435 299.052822| -7.328584 -5.210873| 0.103327 0.142273| 297.077193 298.311453|
|
||
| 68| 368.428481 369.509903| -0.821461 -0.372003| 0.560984 0.450209| 367.967655 369.342423|
|
||
| 69| 617.224204 617.626123| -1.226080 -1.175369| 0.825481 0.931621| 616.212098 616.531125|
|
||
| 70| 712.381096 712.847284| -1.972598 -2.001550| 0.668296 0.659588| 711.062817 711.527087|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -3.510399 eV
|
||
UG0W0 HOMO-LUMO gap : -3.510399 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.893513 au
|
||
RPA@UG0W0 correlation energy: -0.031426 au
|
||
GM@UG0W0 total energy : -0.921417 au
|
||
GM@UG0W0 correlation energy: -0.059330 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.265112 | -7.214072 |
|
||
| 2 | 0.024039 | 0.654136 |
|
||
| 3 | 0.167765 | 4.565117 |
|
||
| 4 | 0.214611 | 5.839870 |
|
||
| 5 | 0.347971 | 9.468765 |
|
||
| 6 | 0.347971 | 9.468765 |
|
||
| 7 | 0.381063 | 10.369260 |
|
||
| 8 | 0.538053 | 14.641158 |
|
||
| 9 | 0.634788 | 17.273471 |
|
||
| 10 | 0.634788 | 17.273471 |
|
||
| 11 | 0.652743 | 17.762045 |
|
||
| 12 | 0.668949 | 18.203021 |
|
||
| 13 | 0.795447 | 21.645210 |
|
||
| 14 | 0.795447 | 21.645210 |
|
||
| 15 | 0.826212 | 22.482386 |
|
||
| 16 | 0.960097 | 26.125565 |
|
||
| 17 | 0.975444 | 26.543191 |
|
||
| 18 | 1.118056 | 30.423862 |
|
||
| 19 | 1.119758 | 30.470169 |
|
||
| 20 | 1.119758 | 30.470169 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -7.214072 eV f = 0.0000 <S**2> = 0.0257
|
||
-------------------------------------------------------------
|
||
2A -> 1B = 0.977823
|
||
2A -> 3B = 0.167674
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.654136 eV f = 0.0000 <S**2> = 1.9961
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.677721
|
||
1A -> 3B = 0.173533
|
||
2A -> 2B = -0.615289
|
||
2A -> 6B = -0.353163
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 4.565117 eV f = 0.0000 <S**2> = 0.1681
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.633053
|
||
1A -> 3B = -0.189610
|
||
2A -> 2B = -0.744374
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 5.839870 eV f = 0.0000 <S**2> = 0.9816
|
||
-------------------------------------------------------------
|
||
2A -> 1B = -0.175256
|
||
2A -> 3B = 0.977103
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 9.468765 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = 0.914408
|
||
2A -> 5B = -0.395591
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 9.468765 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
2A -> 4B = -0.395591
|
||
2A -> 5B = -0.914408
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 10.369260 eV f = 0.0000 <S**2> = 0.8558
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.273237
|
||
2A -> 2B = -0.250120
|
||
2A -> 6B = 0.922825
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 14.641158 eV f = 0.0000 <S**2> = 0.2623
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.776133
|
||
1A -> 6B = 0.374770
|
||
2A -> 7B = 0.491811
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 17.273471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.138799
|
||
1A -> 5B = 0.333093
|
||
2A -> 9B = -0.930423
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.273471 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = 0.333093
|
||
1A -> 5B = -0.138799
|
||
2A -> 8B = 0.930423
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.762045 eV f = 0.0000 <S**2> = 0.7701
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.477936
|
||
1A -> 6B = 0.132126
|
||
2A -> 7B = -0.862094
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.203021 eV f = 0.0000 <S**2> = 0.9995
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.249450
|
||
1A -> 3B = 0.947644
|
||
1A -> 11B = -0.118383
|
||
2A -> 6B = 0.105661
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.645210 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.352903
|
||
1A -> 5B = -0.859202
|
||
2A -> 9B = -0.362845
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.645210 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.859202
|
||
1A -> 5B = 0.352903
|
||
2A -> 8B = 0.362845
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.482386 eV f = 0.0000 <S**2> = 0.9729
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.404574
|
||
1A -> 6B = 0.887952
|
||
1A -> 12B = -0.126125
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 26.125565 eV f = 0.0000 <S**2> = 0.9941
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.323689
|
||
2A -> 10B = -0.938210
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.543191 eV f = 0.0000 <S**2> = 0.9921
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.124712
|
||
2A -> 11B = -0.985489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 30.423862 eV f = 0.0000 <S**2> = 0.9950
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.935998
|
||
2A -> 10B = 0.331224
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 30.470169 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.993535
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 30.470169 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.993535
|
||
|
||
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 = -0.8620869385
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.470 seconds
|
||
|
||
Total CPU time for QuAcK = 18.162 seconds
|
||
|