2730 lines
198 KiB
Plaintext
2730 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000100 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.568164 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.1022605387
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------------------
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Nuclear repulsion energy = 0.1959915595
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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
|
||
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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|
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Total CPU time for reading integrals = 1.120 seconds
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Lowdin orthogonalization
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8376019790 | -0.4183702468 | 1.000000 |
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| 2 | -0.8825607788 | -0.4109903988 | 0.061998 |
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| 3 | -0.9370771178 | -0.4769311732 | 0.073524 |
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||
| 4 | -0.9821710710 | -0.5529033886 | 0.046772 |
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||
| 5 | -0.9967340479 | -0.5935156827 | 0.020603 |
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||
| 6 | -0.9996763595 | -0.6108462073 | 0.008122 |
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||
| 7 | -1.0001922686 | -0.6181244449 | 0.003246 |
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||
| 8 | -1.0002799345 | -0.6212018372 | 0.001338 |
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||
| 9 | -1.0002947997 | -0.6225042597 | 0.000572 |
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||
| 10 | -1.0002973309 | -0.6230541342 | 0.000242 |
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||
| 11 | -1.0002977637 | -0.6232855604 | 0.000102 |
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||
| 12 | -1.0002978380 | -0.6233826847 | 0.000043 |
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||
| 13 | -1.0002978507 | -0.6234233512 | 0.000018 |
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||
| 14 | -1.0002978529 | -0.6234403476 | 0.000008 |
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||
| 15 | -1.0002978533 | -0.6234474413 | 0.000003 |
|
||
| 16 | -1.0002978534 | -0.6234503987 | 0.000001 |
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||
| 17 | -1.0002978534 | -0.6234516306 | 0.000001 |
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||
| 18 | -1.0002978534 | -0.6234521435 | 0.000000 |
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||
| 19 | -1.0002978534 | -0.6234523569 | 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: -1.3929079381 au
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One-electron a energy: -0.6964539690 au
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||
One-electron b energy: -0.6964539690 au
|
||
Kinetic energy: 0.9965707504 au
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||
Kinetic a energy: 0.4982853752 au
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||
Kinetic b energy: 0.4982853752 au
|
||
Potential energy: -2.3894786885 au
|
||
Potential a energy: -1.1947393442 au
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||
Potential b energy: -1.1947393442 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1966185252 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1966185252 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8200708821 au
|
||
Hartree aa energy: 0.3117261784 au
|
||
Hartree ab energy: 0.1966185252 au
|
||
Hartree bb energy: 0.3117261784 au
|
||
Exchange energy: -0.6234523569 au
|
||
Exchange a energy: -0.3117261784 au
|
||
Exchange b energy: -0.3117261784 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1962894129 au
|
||
Nuclear repulsion: 0.1959915595 au
|
||
UHF energy: -1.0002978534 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.601215 eV
|
||
UHF LUMO a energy: 1.358849 eV
|
||
UHF HOMOa-LUMOa gap: 14.960063 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.601215 eV
|
||
UHF LUMO b energy: 1.358849 eV
|
||
UHF HOMOb-LUMOb gap : 14.960063 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.224792
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.987425
|
||
-------------------------------------------------
|
||
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
|
||
1 0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
|
||
2 -0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
|
||
3 -0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
|
||
4 -0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00004867 0.00175587 0.03843167 -0.08112867 0.39138189
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00106079 -0.00618999 -0.14826930 0.29514553 -1.42791743
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00151699 0.00386417 0.09410773 -0.16116112 0.80974094
|
||
14 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
|
||
20 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00018635 0.00111256 0.02410680 -0.05264502 0.25347723
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00023005 0.00249509 0.05676109 -0.11811190 0.56958936
|
||
36 1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
|
||
37 -0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
|
||
38 -0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
|
||
39 -0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00050608 0.00545196 -0.05551003 0.06634745 -0.47634924
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00183643 -0.01384280 0.19905082 -0.25037722 1.71901035
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00096177 0.01600548 -0.11780033 0.15523372 -1.04847886
|
||
49 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
|
||
55 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00032215 0.00342640 -0.03588109 0.04182609 -0.30789698
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00074274 0.00717941 -0.08049105 0.09727004 -0.69052396
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
|
||
5 0.17348608 0.26291389 0.69316077 -0.21989323 0.00000000
|
||
6 -0.26291389 0.17348608 0.21989323 0.69316077 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.63292232
|
||
8 -0.63227873 -0.95820288 -2.52429334 0.80078828 0.00000000
|
||
9 0.95820288 -0.63227873 -0.80078828 -2.52429334 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.30308948
|
||
11 0.31743891 0.48107086 1.36975536 -0.43453113 0.00000000
|
||
12 -0.48107086 0.31743891 0.43453113 1.36975536 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.36706503
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00141658 -0.00214679 0.00111269 -0.00035298 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
||
18 0.00214679 -0.00141658 0.00035298 0.00111269 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00643395 0.00975050 -0.00513154 0.00162789 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
||
24 -0.00975050 0.00643395 -0.00162789 -0.00513154 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
|
||
26 0.25362918 0.38436878 1.01056436 -0.32058402 0.00000000
|
||
27 -0.17189495 0.11342642 0.14336953 0.45193812 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
|
||
29 0.11342642 0.17189495 0.45193812 -0.14336953 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.11406244 0.17285882 0.45146598 -0.14321975 0.00000000
|
||
32 -0.38436878 0.25362918 0.32058402 1.01056436 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.41138930
|
||
34 -0.17285882 0.11406244 0.14321975 0.45146598 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.91641385
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
|
||
40 0.37516069 0.56854681 -0.24403792 0.07741680 0.00000000
|
||
41 -0.56854681 0.37516069 -0.07741680 -0.24403792 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.48213843
|
||
43 -1.35471058 -2.05303058 0.87833020 -0.27863502 0.00000000
|
||
44 2.05303058 -1.35471058 0.27863502 0.87833020 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.73361201
|
||
46 0.76015168 1.15199119 -0.54812175 0.17388212 0.00000000
|
||
47 -1.15199119 0.76015168 -0.17388212 -0.54812175 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.11673391
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00059197 0.00089711 0.00287627 -0.00091245 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
||
53 -0.00089711 0.00059197 0.00091245 0.00287627 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00276738 -0.00419390 -0.01363312 0.00432487 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
||
59 0.00419390 -0.00276738 -0.00432487 -0.01363312 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
|
||
61 0.54615885 0.82769031 -0.35381340 0.11224116 0.00000000
|
||
62 -0.37015436 0.24424966 -0.05019577 -0.15823016 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
|
||
64 0.24424966 0.37015436 -0.15823016 0.05019577 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.24452598 0.37057312 -0.15696442 0.04979424 0.00000000
|
||
67 -0.82769031 0.54615885 -0.11224116 -0.35381340 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.31288476
|
||
69 -0.37057312 0.24452598 -0.04979424 -0.15696442 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.69483642
|
||
11 12 13 14 15
|
||
1 1.10004154 2.77845384 0.00000000 0.00000000 0.24387987
|
||
2 0.44068559 1.21085872 0.00000000 0.00000000 -0.00547950
|
||
3 -2.37148207 -6.26839280 0.00000000 0.00000000 -0.37579801
|
||
4 0.07535534 0.64894217 0.00000000 0.00000000 -0.16965529
|
||
5 0.00000000 0.00000000 -0.14755170 -0.77673962 0.00000000
|
||
6 0.00000000 0.00000000 -0.77673962 0.14755170 0.00000000
|
||
7 0.05815256 -0.03569688 0.00000000 0.00000000 0.04409768
|
||
8 0.00000000 0.00000000 0.55626656 2.92829066 0.00000000
|
||
9 0.00000000 0.00000000 2.92829066 -0.55626656 0.00000000
|
||
10 -0.20039880 0.12716520 0.00000000 0.00000000 -0.20388393
|
||
11 0.00000000 0.00000000 -0.09346576 -0.49202118 0.00000000
|
||
12 0.00000000 0.00000000 -0.49202118 0.09346576 0.00000000
|
||
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69 0.22172748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -4.66995587 1.04113269 -0.07645978 -0.06688321
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.00896717 0.11044904 -0.09733691 0.03590844 -0.11186844
|
||
2 0.00512848 -0.00598740 -0.25708447 0.01119731 -0.03681204
|
||
3 0.00677681 0.07758274 2.70013789 0.00993282 0.09382381
|
||
4 0.00231571 0.03888105 -2.13060601 -0.30437308 0.03747692
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00050608 -0.00545196 0.05551003 -0.06634745 0.47634924
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00183643 0.01384280 -0.19905082 0.25037722 -1.71901035
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00096177 -0.01600548 0.11780033 -0.15523372 1.04847886
|
||
14 -0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00071954 -0.00035013 -0.02414733 -0.00203048 0.00096156
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00068188 -0.00163059 -0.02470109 0.00498127 -0.00236405
|
||
20 -0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00072615 -0.01034776 -0.28625521 0.01826739 -0.02154152
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00090079 -0.00577636 -0.28264232 -0.01508921 -0.00154498
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00032215 -0.00342640 0.03588109 -0.04182609 0.30789698
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -0.00032215 -0.00342640 0.03588109 -0.04182609 0.30789698
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00074274 -0.00717941 0.08049105 -0.09727004 0.69052396
|
||
36 -0.02237164 -0.73285702 0.05424890 -0.00141903 -0.15122104
|
||
37 0.00224566 -0.02102607 -0.01299234 0.38325630 -0.01352382
|
||
38 0.00806884 0.77761291 0.00234278 -3.13885466 -0.01645726
|
||
39 0.00257091 -0.88772552 0.30585678 1.98311672 0.00912445
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00004867 -0.00175587 -0.03843167 0.08112867 -0.39138189
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00106079 0.00618999 0.14826930 -0.29514553 1.42791743
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00151699 -0.00386417 -0.09410773 0.16116112 -0.80974094
|
||
49 -0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00015950 -0.00875484 0.00171266 0.02593292 0.00251207
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00004534 -0.00875373 -0.00406710 0.02681542 -0.00275766
|
||
55 -0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00004815 -0.07842034 -0.01540561 0.34220334 -0.01060586
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00102585 -0.07830316 0.01099704 0.33715697 0.01844821
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00018635 -0.00111256 -0.02410680 0.05264502 -0.25347723
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -0.00018635 -0.00111256 -0.02410680 0.05264502 -0.25347723
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00023005 -0.00249509 -0.05676109 0.11811190 -0.56958936
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14849220
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.12728951
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.81045688
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.66735690
|
||
5 -0.28706895 -0.61772359 0.25601311 -0.00227016 0.00000000
|
||
6 -0.61772359 0.28706895 0.00227016 0.25601311 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.48213843
|
||
8 1.03661004 2.23060865 -0.92143077 0.00817065 0.00000000
|
||
9 2.23060865 -1.03661004 -0.00817065 -0.92143077 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.73361201
|
||
11 -0.58165993 -1.25163334 0.57501864 -0.00509889 0.00000000
|
||
12 -1.25163334 0.58165993 0.00509889 0.57501864 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.11673391
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00045297 0.00097471 0.00301741 -0.00002676 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00025852
|
||
18 0.00097471 -0.00045297 0.00002676 0.00301741 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01304818
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00211757 -0.00455665 -0.01430211 0.00012682 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10665239
|
||
24 -0.00455665 0.00211757 -0.00012682 -0.01430211 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03613244
|
||
26 -0.41791490 -0.89928186 0.37117538 -0.00329134 0.00000000
|
||
27 -0.40217107 0.18689723 0.00147193 0.16599468 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.31288476
|
||
29 -0.18689723 -0.40217107 0.16599468 -0.00147193 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.18710867 -0.40262605 0.16466683 -0.00146016 0.00000000
|
||
32 -0.89928186 0.41791490 0.00329134 0.37117538 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.31288476
|
||
34 -0.40262605 0.18710867 0.00146016 0.16466683 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.69483642
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09153835
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10536423
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.71232598
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.65680063
|
||
40 -0.13274969 -0.28565478 -0.72717488 0.00644811 0.00000000
|
||
41 -0.28565478 0.13274969 -0.00644811 -0.72717488 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.63292232
|
||
43 0.48381292 1.04108319 2.64816301 -0.02348219 0.00000000
|
||
44 1.04108319 -0.48381292 0.02348219 2.64816301 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.30308948
|
||
46 -0.24290085 -0.52268136 -1.43697066 0.01274212 0.00000000
|
||
47 -0.52268136 0.24290085 -0.01274212 -1.43697066 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.36706503
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00108395 -0.00233248 0.00116729 -0.00001035 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00044225
|
||
53 -0.00233248 0.00108395 0.00001035 0.00116729 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01049741
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00492319 0.01059387 -0.00538335 0.00004774 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.08667231
|
||
59 0.01059387 -0.00492319 -0.00004774 -0.00538335 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03334111
|
||
61 -0.19407433 -0.41761499 -1.06015380 0.00940075 0.00000000
|
||
62 -0.18676310 0.08679268 -0.00420415 -0.47411519 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.41138930
|
||
64 -0.08679268 -0.18676310 -0.47411519 0.00420415 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.08727936 -0.18781034 -0.47361988 0.00419975 0.00000000
|
||
67 -0.41761499 0.19407433 -0.00940075 -1.06015380 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.41138930
|
||
69 -0.18781034 0.08727936 -0.00419975 -0.47361988 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.91641385
|
||
11 12 13 14 15
|
||
1 -2.67618585 1.10140562 0.00000000 0.00000000 0.06150439
|
||
2 -1.20387524 0.53074305 0.00000000 0.00000000 0.15399418
|
||
3 6.25195615 -2.65003216 0.00000000 0.00000000 -0.40972699
|
||
4 -0.64667205 0.42844882 0.00000000 0.00000000 0.21404912
|
||
5 0.00000000 0.00000000 0.44896329 -2.01816329 0.00000000
|
||
6 0.00000000 0.00000000 2.01816329 0.44896329 0.00000000
|
||
7 -0.00827774 -0.04993699 0.00000000 0.00000000 2.06165637
|
||
8 0.00000000 0.00000000 -1.70423539 7.66081633 0.00000000
|
||
9 0.00000000 0.00000000 -7.66081633 -1.70423539 0.00000000
|
||
10 0.02281876 0.16874722 0.00000000 0.00000000 -7.83813725
|
||
11 0.00000000 0.00000000 0.32134317 -1.44449001 0.00000000
|
||
12 0.00000000 0.00000000 1.44449001 0.32134317 0.00000000
|
||
13 -0.04610546 -0.03525073 0.00000000 0.00000000 1.54850716
|
||
14 -0.05337601 0.02928187 0.00000000 0.00000000 -0.00523889
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00178309 0.00801527 0.00000000
|
||
17 -0.05337601 0.02928187 0.00000000 0.00000000 -0.00523889
|
||
18 0.00000000 0.00000000 -0.00801527 -0.00178309 0.00000000
|
||
19 -0.06121617 0.00839425 0.00000000 0.00000000 0.00427502
|
||
20 -0.90998242 0.33458258 0.00000000 0.00000000 0.05352620
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01164028 -0.05232495 0.00000000
|
||
23 -0.90998242 0.33458258 0.00000000 0.00000000 0.05352620
|
||
24 0.00000000 0.00000000 0.05232495 0.01164028 0.00000000
|
||
25 -0.86751450 0.45280142 0.00000000 0.00000000 -0.01477171
|
||
26 0.00000000 0.00000000 0.66366298 -2.98327346 0.00000000
|
||
27 0.00000000 0.00000000 1.33416045 0.29679911 0.00000000
|
||
28 -0.00616245 -0.03671867 0.00000000 0.00000000 1.36027520
|
||
29 0.00000000 0.00000000 0.29679911 -1.33416045 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.29703968 -1.33524185 0.00000000
|
||
32 0.00000000 0.00000000 2.98327346 0.66366298 0.00000000
|
||
33 -0.00616245 -0.03671867 0.00000000 0.00000000 1.36027520
|
||
34 0.00000000 0.00000000 1.33524185 0.29703968 0.00000000
|
||
35 -0.01071447 -0.07303330 0.00000000 0.00000000 3.04105065
|
||
36 -1.10004154 -2.77845384 0.00000000 0.00000000 0.24387987
|
||
37 -0.44068559 -1.21085872 0.00000000 0.00000000 -0.00547950
|
||
38 2.37148207 6.26839280 0.00000000 0.00000000 -0.37579801
|
||
39 -0.07535534 -0.64894217 0.00000000 0.00000000 -0.16965529
|
||
40 0.00000000 0.00000000 0.17168759 -0.77176376 0.00000000
|
||
41 0.00000000 0.00000000 0.77176376 0.17168759 0.00000000
|
||
42 0.05815256 -0.03569688 0.00000000 0.00000000 -0.04409768
|
||
43 0.00000000 0.00000000 -0.64725832 2.90953181 0.00000000
|
||
44 0.00000000 0.00000000 -2.90953181 -0.64725832 0.00000000
|
||
45 -0.20039880 0.12716520 0.00000000 0.00000000 0.20388393
|
||
46 0.00000000 0.00000000 0.10875450 -0.48886925 0.00000000
|
||
47 0.00000000 0.00000000 0.48886925 0.10875450 0.00000000
|
||
48 0.09033766 0.00652390 0.00000000 0.00000000 0.12543375
|
||
49 -0.01718840 -0.06065081 0.00000000 0.00000000 0.03878178
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00415066 -0.01865789 0.00000000
|
||
52 -0.01718840 -0.06065081 0.00000000 0.00000000 0.03878178
|
||
53 0.00000000 0.00000000 0.01865789 0.00415066 0.00000000
|
||
54 -0.03583603 -0.05370468 0.00000000 0.00000000 -0.04913808
|
||
55 -0.39264417 -0.92206950 0.00000000 0.00000000 -0.11491742
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.02614373 0.11752035 0.00000000
|
||
58 -0.39264417 -0.92206950 0.00000000 0.00000000 -0.11491742
|
||
59 0.00000000 0.00000000 -0.11752035 -0.02614373 0.00000000
|
||
60 -0.29320887 -0.96095308 0.00000000 0.00000000 0.47111569
|
||
61 0.00000000 0.00000000 0.25390025 -1.14132309 0.00000000
|
||
62 0.00000000 0.00000000 0.51041520 0.11354764 0.00000000
|
||
63 0.04126434 -0.02555151 0.00000000 0.00000000 -0.02532310
|
||
64 0.00000000 0.00000000 0.11354764 -0.51041520 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.11419550 -0.51332741 0.00000000
|
||
67 0.00000000 0.00000000 1.14132309 0.25390025 0.00000000
|
||
68 0.04126434 -0.02555151 0.00000000 0.00000000 -0.02532310
|
||
69 0.00000000 0.00000000 0.51332741 0.11419550 0.00000000
|
||
70 0.08403293 -0.05353916 0.00000000 0.00000000 -0.06926732
|
||
16 17 18 19 20
|
||
1 0.21766896 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -0.02582281 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -0.30650820 0.00000000 0.00000000 0.00000000 0.00000000
|
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4 -0.17213378 0.00000000 0.00000000 0.00000000 0.00000000
|
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5 0.00000000 -0.18721201 -0.82180348 0.00000000 0.00000000
|
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6 0.00000000 -0.82180348 0.18721201 0.00000000 0.00000000
|
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7 -0.34360302 0.00000000 0.00000000 0.00000000 0.00000000
|
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8 0.00000000 0.71226304 3.12661702 0.00000000 0.00000000
|
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9 0.00000000 3.12661702 -0.71226304 0.00000000 0.00000000
|
||
10 1.26517570 0.00000000 0.00000000 0.00000000 0.00000000
|
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11 0.00000000 -0.14572867 -0.63970430 0.00000000 0.00000000
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12 0.00000000 -0.63970430 0.14572867 0.00000000 0.00000000
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13 -0.38151199 0.00000000 0.00000000 0.00000000 0.00000000
|
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14 0.04824531 0.00000000 0.00000000 -0.12720771 0.00007580
|
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15 0.00000000 0.00000000 0.00000000 -0.00008753 -0.14688681
|
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16 0.00000000 -0.00707235 -0.03104544 0.00000000 0.00000000
|
||
17 0.04824531 0.00000000 0.00000000 0.12720771 -0.00007580
|
||
18 0.00000000 -0.03104544 0.00707235 0.00000000 0.00000000
|
||
19 -0.06884162 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 -0.19973915 0.00000000 0.00000000 0.93391245 -0.00055650
|
||
21 0.00000000 0.00000000 0.00000000 0.00064259 1.07838921
|
||
22 0.00000000 0.04801048 0.21075131 0.00000000 0.00000000
|
||
23 -0.19973915 0.00000000 0.00000000 -0.93391245 0.00055650
|
||
24 0.00000000 0.21075131 -0.04801048 0.00000000 0.00000000
|
||
25 0.61723681 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -0.27629709 -1.21285977 0.00000000 0.00000000
|
||
27 0.00000000 -0.54240738 0.12356382 0.00000000 0.00000000
|
||
28 -0.23044347 0.00000000 0.00000000 -0.00002703 0.00000002
|
||
29 0.00000000 -0.12356382 -0.54240738 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 -0.00000002 -0.00003121
|
||
31 0.00000000 -0.12286865 -0.53935581 0.00000000 0.00000000
|
||
32 0.00000000 -1.21285977 0.27629709 0.00000000 0.00000000
|
||
33 -0.23044347 0.00000000 0.00000000 0.00002703 -0.00000002
|
||
34 0.00000000 -0.53935581 0.12286865 0.00000000 0.00000000
|
||
35 -0.50340922 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.03275730 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.19910567 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -0.40632016 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.23393090 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.46398871 2.03676861 0.00000000 0.00000000
|
||
41 0.00000000 2.03676861 -0.46398871 0.00000000 0.00000000
|
||
42 -1.95330558 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -1.75297835 -7.69503904 0.00000000 0.00000000
|
||
44 0.00000000 -7.69503904 1.75297835 0.00000000 0.00000000
|
||
45 7.37539559 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.32735099 1.43697075 0.00000000 0.00000000
|
||
47 0.00000000 1.43697075 -0.32735099 0.00000000 0.00000000
|
||
48 -1.41008362 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.00918410 0.00000000 0.00000000 -0.00356112 0.00000212
|
||
50 0.00000000 0.00000000 0.00000000 -0.00000245 -0.00411202
|
||
51 0.00000000 -0.00207833 -0.00912325 0.00000000 0.00000000
|
||
52 -0.00918410 0.00000000 0.00000000 0.00356112 -0.00000212
|
||
53 0.00000000 -0.00912325 0.00207833 0.00000000 0.00000000
|
||
54 0.00431891 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.05654969 0.00000000 0.00000000 0.02487713 -0.00001482
|
||
56 0.00000000 0.00000000 0.00000000 0.00001712 0.02872564
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.98473946
|
||
55 -0.00263001 -0.51380154 0.00000000 0.00000000 -0.24811028
|
||
56 -0.59328691 0.00303688 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.16739273 -0.55496491 0.00000000
|
||
58 0.00263001 0.51380154 0.00000000 0.00000000 -0.24811028
|
||
59 0.00000000 0.00000000 0.55496491 -0.16739273 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.51446280
|
||
61 0.00000000 0.00000000 0.00425698 0.01411335 0.00000000
|
||
62 0.00000000 0.00000000 -0.00631168 0.00190378 0.00000000
|
||
63 -0.00000016 -0.00003217 0.00000000 0.00000000 -0.11274311
|
||
64 0.00000000 0.00000000 0.00190378 0.00631168 0.00000000
|
||
65 -0.00003714 0.00000019 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00215267 0.00713685 0.00000000
|
||
67 0.00000000 0.00000000 -0.01411335 0.00425698 0.00000000
|
||
68 0.00000016 0.00003217 0.00000000 0.00000000 -0.11274311
|
||
69 0.00000000 0.00000000 -0.00713685 0.00215267 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.28339342
|
||
61 62 63 64 65
|
||
1 -14.24995456 0.00000000 0.00000000 3.23036158 0.00000000
|
||
2 3.19999710 0.00000000 0.00000000 -0.67290148 0.00000000
|
||
3 9.44419579 0.00000000 0.00000000 -2.22857383 0.00000000
|
||
4 3.77153260 0.00000000 0.00000000 -0.83219210 0.00000000
|
||
5 0.00000000 -0.55747520 -1.22106274 0.00000000 -0.05582527
|
||
6 0.00000000 -1.22106274 0.55747520 0.00000000 -0.33014181
|
||
7 -0.08745256 0.00000000 0.00000000 -0.68589991 0.00000000
|
||
8 0.00000000 3.68391948 8.06905285 0.00000000 0.34661462
|
||
9 0.00000000 8.06905285 -3.68391948 0.00000000 2.04982383
|
||
10 0.62344781 0.00000000 0.00000000 4.28596049 0.00000000
|
||
11 0.00000000 -0.27199240 -0.59575706 0.00000000 -0.02925569
|
||
12 0.00000000 -0.59575706 0.27199240 0.00000000 -0.17301349
|
||
13 -0.03688764 0.00000000 0.00000000 -0.37440220 0.00000000
|
||
14 0.57333567 0.00000000 0.00000000 -0.17322735 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00109360 -0.00239535 0.00000000 0.00319122
|
||
17 0.57333567 0.00000000 0.00000000 -0.17322735 0.00000000
|
||
18 0.00000000 -0.00239535 0.00109360 0.00000000 0.01887239
|
||
19 0.57011428 0.00000000 0.00000000 -0.06814888 0.00000000
|
||
20 -0.93909020 0.00000000 0.00000000 0.26697200 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00096769 0.00211958 0.00000000 -0.00278877
|
||
23 -0.93909020 0.00000000 0.00000000 0.26697200 0.00000000
|
||
24 0.00000000 0.00211958 -0.00096769 0.00000000 -0.01649237
|
||
25 -0.93598923 0.00000000 0.00000000 0.17416482 0.00000000
|
||
26 0.00000000 -2.06599015 -4.52523020 0.00000000 -0.19069864
|
||
27 0.00000000 -2.02374447 0.92393888 0.00000000 -0.50435028
|
||
28 -0.15938561 0.00000000 0.00000000 -1.04426627 0.00000000
|
||
29 0.00000000 -0.92393888 -2.02374447 0.00000000 -0.08528303
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.92354919 -2.02289090 0.00000000 -0.08627521
|
||
32 0.00000000 -4.52523020 2.06599015 0.00000000 -1.12776150
|
||
33 -0.15938561 0.00000000 0.00000000 -1.04426627 0.00000000
|
||
34 0.00000000 -2.02289090 0.92354919 0.00000000 -0.51021790
|
||
35 -0.35599949 0.00000000 0.00000000 -2.37413505 0.00000000
|
||
36 -3.31567202 0.00000000 0.00000000 -12.90511088 0.00000000
|
||
37 0.79954713 0.00000000 0.00000000 2.89006264 0.00000000
|
||
38 2.08327388 0.00000000 0.00000000 8.56450104 0.00000000
|
||
39 0.93104184 0.00000000 0.00000000 3.42689768 0.00000000
|
||
40 0.00000000 -0.10301311 -0.22563421 0.00000000 0.22384711
|
||
41 0.00000000 -0.22563421 0.10301311 0.00000000 1.32379624
|
||
42 0.21592080 0.00000000 0.00000000 -0.13517283 0.00000000
|
||
43 0.00000000 0.73771882 1.61585837 0.00000000 -1.48064491
|
||
44 0.00000000 1.61585837 -0.73771882 0.00000000 -8.75629892
|
||
45 -1.40012504 0.00000000 0.00000000 0.73915288 0.00000000
|
||
46 0.00000000 -0.04600394 -0.10076449 0.00000000 0.11069273
|
||
47 0.00000000 -0.10076449 0.04600394 0.00000000 0.65461923
|
||
48 0.12359475 0.00000000 0.00000000 -0.10981893 0.00000000
|
||
49 0.09675363 0.00000000 0.00000000 0.54046936 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00808818 0.01771591 0.00000000 0.00095551
|
||
52 0.09675363 0.00000000 0.00000000 0.54046936 0.00000000
|
||
53 0.00000000 0.01771591 -0.00808818 0.00000000 0.00565075
|
||
54 0.18216568 0.00000000 0.00000000 0.46056582 0.00000000
|
||
55 -0.16713685 0.00000000 0.00000000 -0.87518851 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00693653 -0.01519338 0.00000000 -0.00081865
|
||
58 -0.16713685 0.00000000 0.00000000 -0.87518851 0.00000000
|
||
59 0.00000000 -0.01519338 0.00693653 0.00000000 -0.00484138
|
||
60 -0.24029694 0.00000000 0.00000000 -0.80267183 0.00000000
|
||
61 0.00000000 -0.42245544 -0.92532297 0.00000000 0.82933847
|
||
62 0.00000000 -0.41381701 0.18892782 0.00000000 2.19339310
|
||
63 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
|
||
64 0.00000000 -0.18892782 -0.41381701 0.00000000 0.37089144
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.18646983 -0.40843317 0.00000000 0.37116384
|
||
67 0.00000000 -0.92532297 0.42245544 0.00000000 4.90457607
|
||
68 0.33591759 0.00000000 0.00000000 -0.16270780 0.00000000
|
||
69 0.00000000 -0.40843317 0.18646983 0.00000000 2.19500403
|
||
70 0.78462661 0.00000000 0.00000000 -0.39359866 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -0.99421405 1.90131827 -57.12019625 -51.39499578
|
||
2 0.00000000 0.18223963 -0.35755403 27.73344340 24.81243532
|
||
3 0.00000000 0.77532532 -1.29079493 33.55799140 30.52418210
|
||
4 0.00000000 0.15091236 -0.44173154 16.12814276 14.31539582
|
||
5 0.33014181 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.05582527 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.35733685 -0.26908665 0.04091811 -0.03590665
|
||
8 -2.04982383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.34661462 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00000000 8.45384170 1.83479622 -0.15883183 0.14200432
|
||
11 0.17301349 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.02925569 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.70979000 -0.06012254 -0.00815086 0.00292651
|
||
14 0.00000000 0.03615917 -0.07786324 -3.71486136 -3.30574548
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01887239 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.03615917 -0.07786324 -3.71486136 -3.30574548
|
||
18 0.00319122 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.06194026 -0.17121072 -3.67758243 -3.35098275
|
||
20 0.00000000 -0.07316656 0.09805825 -3.40985774 -3.17839082
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01649237 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.07316656 0.09805825 -3.40985774 -3.17839082
|
||
24 -0.00278877 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.09757969 0.18996530 -3.47512334 -3.10163096
|
||
26 1.12776150 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -0.08528303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -2.08783819 -0.48311834 0.04780261 -0.04638910
|
||
29 0.50435028 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.51021790 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -0.19069864 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -2.08783819 -0.48311834 0.04780261 -0.04638910
|
||
34 -0.08627521 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -4.66995587 -1.04113268 0.07645978 -0.06688321
|
||
36 -0.00000000 6.26143219 1.01320658 -51.10178046 57.38602416
|
||
37 0.00000000 -1.32631671 -0.21692017 24.82634873 -27.72140337
|
||
38 0.00000000 -4.21828506 -0.61025727 29.98507240 -34.04112814
|
||
39 0.00000000 -1.55702222 -0.32988614 14.45060823 -16.00832537
|
||
40 -1.32379624 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.22384711 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -0.37981947 1.45704778 -0.04460939 -0.03122549
|
||
43 8.75629892 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -1.48064491 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 2.26394805 -9.20971901 0.17351721 0.12386509
|
||
46 -0.65461923 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.11069273 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.26601590 0.73563196 0.00844731 0.00198625
|
||
49 0.00000000 -0.25111958 -0.05672447 -3.32733751 3.69535797
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00565075 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.25111958 -0.05672447 -3.32733751 3.69535797
|
||
53 0.00095551 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.34408213 -0.04587803 -3.28523949 3.73625217
|
||
55 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00484138 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.38859489 0.06340974 -3.03805650 3.53500259
|
||
59 -0.00081865 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.47808032 0.05599007 -3.11143438 3.46588325
|
||
61 -4.90457607 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.37089144 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
|
||
64 -2.19339310 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.19500403 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.82933847 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -0.53519953 2.28486504 -0.05264073 -0.04089431
|
||
69 0.37116384 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -1.23089863 5.10470972 -0.08337503 -0.05816249
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49983543
|
||
2 0.04993676
|
||
3 0.25372269
|
||
4 0.35773455
|
||
5 0.43011227
|
||
6 0.46584069
|
||
7 0.46584069
|
||
8 0.55820341
|
||
9 0.55820341
|
||
10 0.71718309
|
||
11 1.10682454
|
||
12 1.23546972
|
||
13 1.81218451
|
||
14 1.81218451
|
||
15 1.85154338
|
||
16 1.89470388
|
||
17 1.90141832
|
||
18 1.90141832
|
||
19 2.06796855
|
||
20 2.06796855
|
||
21 2.07133887
|
||
22 2.07133887
|
||
23 2.08487355
|
||
24 2.11264936
|
||
25 2.11264936
|
||
26 2.12589330
|
||
27 2.12589330
|
||
28 2.36164483
|
||
29 3.06875693
|
||
30 3.15353045
|
||
31 4.42566520
|
||
32 4.42566520
|
||
33 4.49150358
|
||
34 4.49150358
|
||
35 4.52116724
|
||
36 4.56943936
|
||
37 6.05469676
|
||
38 6.05469676
|
||
39 6.05469677
|
||
40 6.05469677
|
||
41 6.05523305
|
||
42 6.05523305
|
||
43 6.06457343
|
||
44 6.08628049
|
||
45 6.08628049
|
||
46 6.08629460
|
||
47 6.08629460
|
||
48 6.08677989
|
||
49 6.08677989
|
||
50 6.09734429
|
||
51 8.11280723
|
||
52 8.11945693
|
||
53 8.11945693
|
||
54 8.12038438
|
||
55 8.12038438
|
||
56 8.16440276
|
||
57 8.16440276
|
||
58 8.16829063
|
||
59 8.16829063
|
||
60 8.25293911
|
||
61 9.64353316
|
||
62 9.69984932
|
||
63 9.69984932
|
||
64 9.70401414
|
||
65 9.74694783
|
||
66 9.74694783
|
||
67 9.75617442
|
||
68 9.79482279
|
||
69 22.47279468
|
||
70 22.58056149
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49983543
|
||
2 0.04993676
|
||
3 0.25372269
|
||
4 0.35773455
|
||
5 0.43011227
|
||
6 0.46584069
|
||
7 0.46584069
|
||
8 0.55820341
|
||
9 0.55820341
|
||
10 0.71718309
|
||
11 1.10682454
|
||
12 1.23546972
|
||
13 1.81218451
|
||
14 1.81218451
|
||
15 1.85154338
|
||
16 1.89470388
|
||
17 1.90141832
|
||
18 1.90141832
|
||
19 2.06796855
|
||
20 2.06796855
|
||
21 2.07133887
|
||
22 2.07133887
|
||
23 2.08487355
|
||
24 2.11264936
|
||
25 2.11264936
|
||
26 2.12589330
|
||
27 2.12589330
|
||
28 2.36164483
|
||
29 3.06875693
|
||
30 3.15353045
|
||
31 4.42566520
|
||
32 4.42566520
|
||
33 4.49150358
|
||
34 4.49150358
|
||
35 4.52116724
|
||
36 4.56943936
|
||
37 6.05469676
|
||
38 6.05469676
|
||
39 6.05469677
|
||
40 6.05469677
|
||
41 6.05523305
|
||
42 6.05523305
|
||
43 6.06457343
|
||
44 6.08628049
|
||
45 6.08628049
|
||
46 6.08629460
|
||
47 6.08629460
|
||
48 6.08677989
|
||
49 6.08677989
|
||
50 6.09734429
|
||
51 8.11280723
|
||
52 8.11945693
|
||
53 8.11945693
|
||
54 8.12038438
|
||
55 8.12038438
|
||
56 8.16440276
|
||
57 8.16440276
|
||
58 8.16829063
|
||
59 8.16829063
|
||
60 8.25293911
|
||
61 9.64353316
|
||
62 9.69984932
|
||
63 9.69984932
|
||
64 9.70401414
|
||
65 9.74694783
|
||
66 9.74694783
|
||
67 9.75617442
|
||
68 9.79482279
|
||
69 22.47279468
|
||
70 22.58056149
|
||
|
||
Total CPU time for UHF = 1.643 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.819 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 | 0.553740 | 15.068022 |
|
||
| 2 | 0.556563 | 15.144845 |
|
||
| 3 | 0.795853 | 21.656256 |
|
||
| 4 | 0.798951 | 21.740560 |
|
||
| 5 | 0.857984 | 23.346928 |
|
||
| 6 | 0.858697 | 23.366327 |
|
||
| 7 | 0.959059 | 26.097319 |
|
||
| 8 | 0.979664 | 26.658011 |
|
||
| 9 | 1.003858 | 27.316364 |
|
||
| 10 | 1.003858 | 27.316364 |
|
||
| 11 | 1.018456 | 27.713598 |
|
||
| 12 | 1.018456 | 27.713598 |
|
||
| 13 | 1.075587 | 29.268219 |
|
||
| 14 | 1.075587 | 29.268219 |
|
||
| 15 | 1.077738 | 29.326732 |
|
||
| 16 | 1.077738 | 29.326732 |
|
||
| 17 | 1.244704 | 33.870116 |
|
||
| 18 | 1.246419 | 33.916775 |
|
||
| 19 | 1.662514 | 45.239306 |
|
||
| 20 | 1.667491 | 45.374740 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.601215 -13.601215| 0.054222 0.054222| 0.961757 0.961757| -13.549066 -13.549066|
|
||
| 2| 1.358849 1.358849| -0.805922 -0.805922| 0.980230 0.980230| 0.568860 0.568860|
|
||
| 3| 6.904146 6.904146| -0.164295 -0.164295| 0.993617 0.993617| 6.740900 6.740900|
|
||
| 4| 9.734453 9.734453| -0.974355 -0.974355| 0.968188 0.968188| 8.791094 8.791094|
|
||
| 5| 11.703951 11.703951| -0.503057 -0.503057| 0.979483 0.979483| 11.211215 11.211215|
|
||
| 6| 12.676171 12.676171| -0.343292 -0.343292| 0.988187 0.988187| 12.336935 12.336935|
|
||
| 7| 12.676171 12.676171| -0.343292 -0.343292| 0.988187 0.988187| 12.336935 12.336935|
|
||
| 8| 15.189489 15.189489| -0.587296 -0.587296| 0.977215 0.977215| 14.615574 14.615574|
|
||
| 9| 15.189489 15.189489| -0.587296 -0.587296| 0.977215 0.977215| 14.615574 14.615574|
|
||
| 10| 19.515546 19.515546| -0.664070 -0.664070| 0.962988 0.962988| 18.876055 18.876055|
|
||
| 11| 30.118230 30.118230| -0.777833 -0.777833| 0.549860 0.549860| 29.690530 29.690530|
|
||
| 12| 33.618843 33.618843| -0.112202 -0.112202| 0.314680 0.314680| 33.583536 33.583536|
|
||
| 13| 49.312052 49.312052| -0.768211 -0.768211| 0.750910 0.750910| 48.735195 48.735195|
|
||
| 14| 49.312052 49.312052| -0.768211 -0.768211| 0.750910 0.750910| 48.735195 48.735195|
|
||
| 15| 50.383062 50.383062| -0.744550 -0.744550| 0.883332 0.883332| 49.725377 49.725377|
|
||
| 16| 51.557519 51.557519| -0.861515 -0.861515| 0.776538 0.776538| 50.888520 50.888520|
|
||
| 17| 51.740228 51.740228| -1.048130 -1.048130| 0.924156 0.924156| 50.771592 50.771592|
|
||
| 18| 51.740228 51.740228| -1.048130 -1.048130| 0.924156 0.924156| 50.771592 50.771592|
|
||
| 19| 56.272290 56.272290| -0.594280 -0.594280| 0.952507 0.952507| 55.706234 55.706234|
|
||
| 20| 56.272290 56.272290| -0.594280 -0.594280| 0.952507 0.952507| 55.706234 55.706234|
|
||
| 21| 56.364001 56.364001| -0.575060 -0.575060| 0.925554 0.925554| 55.831752 55.831752|
|
||
| 22| 56.364001 56.364001| -0.575060 -0.575060| 0.925554 0.925554| 55.831752 55.831752|
|
||
| 23| 56.732299 56.732299| -0.974276 -0.974276| 0.422263 0.422263| 56.320899 56.320899|
|
||
| 24| 57.488117 57.488117| -0.694566 -0.694566| 0.947829 0.947829| 56.829787 56.829787|
|
||
| 25| 57.488117 57.488117| -0.694566 -0.694566| 0.947829 0.947829| 56.829787 56.829787|
|
||
| 26| 57.848503 57.848503| -0.651032 -0.651032| 0.830810 0.830810| 57.307619 57.307619|
|
||
| 27| 57.848503 57.848503| -0.651032 -0.651032| 0.830810 0.830810| 57.307619 57.307619|
|
||
| 28| 64.263629 64.263629| -1.502384 -1.502384| 0.451044 0.451044| 63.585988 63.585988|
|
||
| 29| 83.505129 83.505129| -0.190895 -0.190895| 0.210770 0.210770| 83.464894 83.464894|
|
||
| 30| 85.811934 85.811934| 0.981666 0.981666| 0.196016 0.196016| 86.004357 86.004357|
|
||
| 31| 120.428484 120.428484| -0.632314 -0.632314| 0.678477 0.678477| 119.999474 119.999474|
|
||
| 32| 120.428484 120.428484| -0.632314 -0.632314| 0.678477 0.678477| 119.999474 119.999474|
|
||
| 33| 122.220038 122.220038| -0.833934 -0.833934| 0.800093 0.800093| 121.552813 121.552813|
|
||
| 34| 122.220038 122.220038| -0.833934 -0.833934| 0.800093 0.800093| 121.552813 121.552813|
|
||
| 35| 123.027227 123.027227| -0.571069 -0.571069| 0.858693 0.858693| 122.536855 122.536855|
|
||
| 36| 124.340778 124.340778| -0.638226 -0.638226| 0.894500 0.894500| 123.769885 123.769885|
|
||
| 37| 164.756691 164.756691| -0.816128 -0.816128| 0.957006 0.957006| 163.975651 163.975651|
|
||
| 38| 164.756691 164.756691| -0.816128 -0.816128| 0.957006 0.957006| 163.975651 163.975651|
|
||
| 39| 164.756691 164.756691| -0.813416 -0.813416| 0.956796 0.956796| 163.978418 163.978418|
|
||
| 40| 164.756691 164.756691| -0.813416 -0.813416| 0.956796 0.956796| 163.978418 163.978418|
|
||
| 41| 164.771284 164.771284| -0.803204 -0.803204| 0.954756 0.954756| 164.004420 164.004420|
|
||
| 42| 164.771284 164.771284| -0.803204 -0.803204| 0.954756 0.954756| 164.004420 164.004420|
|
||
| 43| 165.025449 165.025449| -0.788247 -0.788247| 0.944280 0.944280| 164.281123 164.281123|
|
||
| 44| 165.616128 165.616128| -0.851668 -0.851668| 0.954702 0.954702| 164.803039 164.803039|
|
||
| 45| 165.616128 165.616128| -0.851668 -0.851668| 0.954702 0.954702| 164.803039 164.803039|
|
||
| 46| 165.616512 165.616512| -0.854315 -0.854315| 0.954914 0.954914| 164.800714 164.800714|
|
||
| 47| 165.616512 165.616512| -0.854315 -0.854315| 0.954914 0.954914| 164.800714 164.800714|
|
||
| 48| 165.629717 165.629717| -0.843835 -0.843835| 0.940812 0.940812| 164.835827 164.835827|
|
||
| 49| 165.629717 165.629717| -0.843835 -0.843835| 0.940812 0.940812| 164.835827 164.835827|
|
||
| 50| 165.917189 165.917189| -0.840993 -0.840993| 0.948546 0.948546| 165.119469 165.119469|
|
||
| 51| 220.760729 220.760729| -2.075702 -2.075702| 0.870005 0.870005| 218.954857 218.954857|
|
||
| 52| 220.941677 220.941677| -2.196537 -2.196537| 0.852540 0.852540| 219.069042 219.069042|
|
||
| 53| 220.941677 220.941677| -2.196537 -2.196537| 0.852540 0.852540| 219.069042 219.069042|
|
||
| 54| 220.966914 220.966914| -2.264531 -2.264531| 0.866565 0.866565| 219.004550 219.004550|
|
||
| 55| 220.966914 220.966914| -2.264531 -2.264531| 0.866565 0.866565| 219.004550 219.004550|
|
||
| 56| 222.164715 222.164715| -2.358114 -2.358114| 0.860093 0.860093| 220.136517 220.136517|
|
||
| 57| 222.164715 222.164715| -2.358114 -2.358114| 0.860093 0.860093| 220.136517 220.136517|
|
||
| 58| 222.270509 222.270509| -2.314062 -2.314062| 0.855444 0.855444| 220.290959 220.290959|
|
||
| 59| 222.270509 222.270509| -2.314062 -2.314062| 0.855444 0.855444| 220.290959 220.290959|
|
||
| 60| 224.573912 224.573912| -2.582874 -2.582874| 0.747399 0.747399| 222.643475 222.643475|
|
||
| 61| 262.413903 262.413903| -2.768483 -2.768483| 0.593958 0.593958| 260.769542 260.769542|
|
||
| 62| 263.946344 263.946344| -1.757317 -1.757317| 0.916388 0.916388| 262.335960 262.335960|
|
||
| 63| 263.946344 263.946344| -1.757317 -1.757317| 0.916388 0.916388| 262.335960 262.335960|
|
||
| 64| 264.059675 264.059675| -2.720610 -2.720610| 0.805071 0.805071| 261.869391 261.869391|
|
||
| 65| 265.227960 265.227960| -1.840987 -1.840987| 0.893410 0.893410| 263.583203 263.583203|
|
||
| 66| 265.227960 265.227960| -1.840987 -1.840987| 0.893410 0.893410| 263.583203 263.583203|
|
||
| 67| 265.479028 265.479028| -2.058628 -2.058628| 0.826009 0.826009| 263.778582 263.778582|
|
||
| 68| 266.530704 266.530704| -1.802056 -1.802056| 0.808228 0.808228| 265.074232 265.074232|
|
||
| 69| 611.515891 611.515891| -0.985396 -0.985396| 0.965407 0.965407| 610.564583 610.564583|
|
||
| 70| 614.448375 614.448375| -1.112516 -1.112516| 0.955300 0.955300| 613.385588 613.385588|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.549066 eV
|
||
UG0W0 LUMO energy: 0.568860 eV
|
||
UG0W0 HOMO-LUMO gap : 14.117926 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028922 au
|
||
RPA@UG0W0 correlation energy: -0.028625 au
|
||
GM@UG0W0 total energy : -1.054940 au
|
||
GM@UG0W0 correlation energy: -0.054642 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.324319 | 8.825175 |
|
||
| 2 | 0.327363 | 8.908013 |
|
||
| 3 | 0.480837 | 13.084241 |
|
||
| 4 | 0.487292 | 13.259895 |
|
||
| 5 | 0.592504 | 16.122862 |
|
||
| 6 | 0.596703 | 16.237110 |
|
||
| 7 | 0.596703 | 16.237110 |
|
||
| 8 | 0.611754 | 16.646670 |
|
||
| 9 | 0.611754 | 16.646670 |
|
||
| 10 | 0.613746 | 16.700868 |
|
||
| 11 | 0.647016 | 17.606212 |
|
||
| 12 | 0.647374 | 17.615949 |
|
||
| 13 | 0.837429 | 22.787611 |
|
||
| 14 | 0.837429 | 22.787611 |
|
||
| 15 | 0.839055 | 22.831846 |
|
||
| 16 | 0.839055 | 22.831846 |
|
||
| 17 | 0.936682 | 25.488418 |
|
||
| 18 | 0.941731 | 25.625816 |
|
||
| 19 | 1.236775 | 33.654368 |
|
||
| 20 | 1.238915 | 33.712602 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 0.710542 0.504870 0.110184
|
||
3 -0.000000 0.000000 0.478500 0.228963 0.073396
|
||
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -1.046347 1.094841 0.432465
|
||
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
8 -1.185497 -0.619864 -0.000000 1.789634 0.729877
|
||
9 0.619864 -1.185497 -0.000000 1.789634 0.729877
|
||
10 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
11 0.000000 0.000000 -0.056086 0.003146 0.001357
|
||
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
13 0.036979 0.000132 0.000000 0.001367 0.000763
|
||
14 -0.000132 0.036979 0.000000 0.001367 0.000763
|
||
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 -0.271495 0.073710 0.046276
|
||
19 -0.000000 -0.000000 -0.001902 0.000004 0.000003
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.825175 eV f = 0.0000 <S**2> = 0.2058
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.699057
|
||
1B -> 2B = -0.699057
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.908013 eV f = 0.1102 <S**2> = 0.2161
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698711
|
||
1B -> 2B = 0.698711
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.084241 eV f = 0.0734 <S**2> = 1.0046
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.696684
|
||
1A -> 5A = -0.108284
|
||
1B -> 3B = -0.696684
|
||
1B -> 5B = -0.108284
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.259895 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.701172
|
||
1B -> 3B = 0.701172
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.122862 eV f = 0.4325 <S**2> = 1.0067
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.105585
|
||
1A -> 4A = 0.108433
|
||
1A -> 5A = 0.666916
|
||
1A -> 10A = 0.152178
|
||
1B -> 3B = -0.105585
|
||
1B -> 4B = 0.108433
|
||
1B -> 5B = 0.666916
|
||
1B -> 10B = 0.152178
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.237110 eV f = 0.0000 <S**2> = 1.0304
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.679395
|
||
1A -> 8A = 0.173647
|
||
1B -> 6B = 0.534766
|
||
1B -> 7B = 0.427187
|
||
1B -> 8B = -0.158026
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.237110 eV f = 0.0000 <S**2> = 1.0304
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.679395
|
||
1A -> 9A = 0.173647
|
||
1B -> 6B = 0.427187
|
||
1B -> 7B = -0.534766
|
||
1B -> 9B = -0.158026
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.646670 eV f = 0.7299 <S**2> = 0.9761
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.675358
|
||
1A -> 8A = 0.193321
|
||
1B -> 6B = -0.538779
|
||
1B -> 7B = -0.412985
|
||
1B -> 8B = 0.174760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.646670 eV f = 0.7299 <S**2> = 0.9761
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.675358
|
||
1A -> 9A = 0.193321
|
||
1B -> 6B = -0.412985
|
||
1B -> 7B = 0.538779
|
||
1B -> 9B = 0.174760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.700868 eV f = 0.0000 <S**2> = 0.8472
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.178081
|
||
1A -> 5A = -0.660493
|
||
1A -> 10A = -0.154785
|
||
1B -> 4B = 0.178081
|
||
1B -> 5B = 0.660493
|
||
1B -> 10B = 0.154785
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.606212 eV f = 0.0014 <S**2> = 0.8786
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.696417
|
||
1A -> 5A = 0.101415
|
||
1B -> 4B = -0.696417
|
||
1B -> 5B = 0.101415
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.615949 eV f = 0.0000 <S**2> = 0.8994
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.681704
|
||
1A -> 5A = -0.175267
|
||
1B -> 4B = -0.681704
|
||
1B -> 5B = 0.175267
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.787611 eV f = 0.0008 <S**2> = 1.0236
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.107775
|
||
1A -> 7A = -0.164607
|
||
1A -> 8A = -0.647978
|
||
1A -> 9A = 0.203016
|
||
1B -> 7B = -0.178128
|
||
1B -> 8B = -0.679027
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.787611 eV f = 0.0008 <S**2> = 1.0236
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.164607
|
||
1A -> 7A = -0.107775
|
||
1A -> 8A = -0.203016
|
||
1A -> 9A = -0.647978
|
||
1B -> 6B = -0.178128
|
||
1B -> 9B = -0.679027
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.831846 eV f = 0.0000 <S**2> = 0.9698
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.155973
|
||
1A -> 8A = 0.670134
|
||
1A -> 9A = -0.140499
|
||
1B -> 7B = -0.151441
|
||
1B -> 8B = -0.681829
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.831846 eV f = 0.0000 <S**2> = 0.9698
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.155973
|
||
1A -> 8A = 0.140499
|
||
1A -> 9A = 0.670134
|
||
1B -> 6B = -0.151441
|
||
1B -> 9B = -0.681829
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.488418 eV f = 0.0000 <S**2> = 1.0826
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.150860
|
||
1A -> 10A = -0.686861
|
||
1B -> 5B = -0.150860
|
||
1B -> 10B = 0.686861
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.625816 eV f = 0.0463 <S**2> = 0.9090
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.150818
|
||
1A -> 10A = 0.687331
|
||
1B -> 5B = -0.150818
|
||
1B -> 10B = 0.687331
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.654368 eV f = 0.0000 <S**2> = 1.0355
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.688518
|
||
1A -> 12A = 0.148849
|
||
1B -> 11B = 0.688518
|
||
1B -> 12B = -0.148849
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.712602 eV f = 0.0000 <S**2> = 0.9672
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.686021
|
||
1A -> 12A = -0.160273
|
||
1B -> 11B = 0.686021
|
||
1B -> 12B = -0.160273
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.124962
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0002978534
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.518 seconds
|
||
|
||
Total CPU time for QuAcK = 19.102 seconds
|
||
|