2730 lines
198 KiB
Plaintext
2730 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.519099 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 5.4802057638
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------------------
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Nuclear repulsion energy = 0.1824749002
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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
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
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Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
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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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.078 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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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 | -0.8235585842 | -0.4088940245 | 1.000000 |
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| 2 | -0.8753238602 | -0.4084637840 | 0.069807 |
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||
| 3 | -0.9431577820 | -0.4909721257 | 0.075777 |
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||
| 4 | -0.9871802315 | -0.5670583591 | 0.040331 |
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||
| 5 | -0.9979491980 | -0.6012068957 | 0.015611 |
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||
| 6 | -0.9997628915 | -0.6147770858 | 0.005841 |
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||
| 7 | -1.0000461398 | -0.6202870865 | 0.002347 |
|
||
| 8 | -1.0000903894 | -0.6225548868 | 0.000986 |
|
||
| 9 | -1.0000973967 | -0.6234899717 | 0.000410 |
|
||
| 10 | -1.0000985202 | -0.6238746841 | 0.000169 |
|
||
| 11 | -1.0000987019 | -0.6240325009 | 0.000070 |
|
||
| 12 | -1.0000987315 | -0.6240970707 | 0.000029 |
|
||
| 13 | -1.0000987363 | -0.6241234326 | 0.000012 |
|
||
| 14 | -1.0000987371 | -0.6241341774 | 0.000005 |
|
||
| 15 | -1.0000987373 | -0.6241385511 | 0.000002 |
|
||
| 16 | -1.0000987373 | -0.6241403297 | 0.000001 |
|
||
| 17 | -1.0000987373 | -0.6241410524 | 0.000000 |
|
||
| 18 | -1.0000987373 | -0.6241413459 | 0.000000 |
|
||
| 19 | -1.0000987373 | -0.6241414650 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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One-electron energy: -1.3653621967 au
|
||
One-electron a energy: -0.6826810983 au
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||
One-electron b energy: -0.6826810983 au
|
||
Kinetic energy: 0.9980421126 au
|
||
Kinetic a energy: 0.4990210563 au
|
||
Kinetic b energy: 0.4990210563 au
|
||
Potential energy: -2.3634043093 au
|
||
Potential a energy: -1.1817021546 au
|
||
Potential b energy: -1.1817021546 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1827885592 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1827885592 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8069300242 au
|
||
Hartree aa energy: 0.3120707325 au
|
||
Hartree ab energy: 0.1827885592 au
|
||
Hartree bb energy: 0.3120707325 au
|
||
Exchange energy: -0.6241414650 au
|
||
Exchange a energy: -0.3120707325 au
|
||
Exchange b energy: -0.3120707325 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1825736375 au
|
||
Nuclear repulsion: 0.1824749002 au
|
||
UHF energy: -1.0000987373 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.602769 eV
|
||
UHF LUMO a energy: 1.322978 eV
|
||
UHF HOMOa-LUMOa gap: 14.925747 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.602769 eV
|
||
UHF LUMO b energy: 1.322978 eV
|
||
UHF HOMOb-LUMOb gap : 14.925747 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.229811
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.993014
|
||
-------------------------------------------------
|
||
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 -1.00980413 -0.08904838 -0.08938439 -0.01234111 -0.13841447
|
||
2 0.00498821 0.00578501 -0.25034563 0.00501116 -0.04921876
|
||
3 0.00726229 -0.08901462 2.67177261 -0.05771854 0.27818361
|
||
4 0.00241173 -0.00639595 -2.09581797 0.27415429 -0.02856764
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00031514 0.00489510 0.05118502 0.01010500 0.54120641
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00114101 -0.01307245 -0.18406674 -0.04616060 -1.95741187
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00051888 0.01847974 0.09881880 0.00009722 1.12488963
|
||
14 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00071572 0.00063735 -0.02421293 0.00143347 -0.00063377
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00069918 0.00177676 -0.02465856 -0.00406164 -0.00619614
|
||
20 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00084151 0.01187672 -0.28337876 -0.01055587 -0.04946615
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00091769 0.00820027 -0.28084986 0.01245444 -0.02276622
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
|
||
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 -0.00020450 0.00308234 0.03333329 0.00598074 0.35057691
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00046688 0.00641001 0.07467505 0.01630930 0.78669939
|
||
36 -0.01536378 0.73018084 0.06466039 0.02436720 -0.17031598
|
||
37 0.00156057 0.02015504 -0.00292900 -0.37323195 -0.07151305
|
||
38 0.00611043 -0.77475339 -0.03694622 3.08801473 0.51225550
|
||
39 0.00125798 0.87679305 0.28910733 -1.92941941 -0.26605240
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00006332 0.00315798 -0.02848985 -0.04675832 -0.45223716
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00037084 -0.01143840 0.11025160 0.16979163 1.65080021
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00091761 0.00499890 -0.04817916 -0.08423376 -0.87274138
|
||
49 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00012694 0.00878523 0.00137340 -0.02606498 -0.00193094
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00003862 0.00884319 -0.00353022 -0.02621815 -0.00895802
|
||
55 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00007547 0.07841673 -0.01075872 -0.33560017 -0.07499428
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00071053 0.07813639 0.00937795 -0.33464111 -0.04196472
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
|
||
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 -0.00007829 0.00207068 -0.01798965 -0.03060910 -0.29366525
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00002447 0.00465446 -0.04271290 -0.06842595 -0.65990122
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.10926864
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.10852327
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.75462457
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.60626874
|
||
5 -0.13144621 0.69067939 -0.05095556 -0.18824095 0.00000000
|
||
6 -0.69067939 -0.13144621 0.18824095 -0.05095556 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.41209513
|
||
8 0.47459670 -2.49375133 0.18336112 0.67737597 0.00000000
|
||
9 2.49375133 0.47459670 -0.67737597 0.18336112 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 1.47809671
|
||
11 -0.26695938 1.40272850 -0.11677977 -0.43140994 0.00000000
|
||
12 -1.40272850 -0.26695938 0.43140994 -0.11677977 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.00380865
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00011016 -0.00057885 -0.00053495 -0.00197623 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064987
|
||
18 0.00057885 0.00011016 0.00197623 -0.00053495 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01218549
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00049290 0.00258990 0.00243195 0.00898415 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09970672
|
||
24 -0.00258990 -0.00049290 -0.00898415 0.00243195 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04164822
|
||
26 -0.19136491 1.00552008 -0.07373866 -0.27240669 0.00000000
|
||
27 -0.44968225 -0.08558099 0.12182398 -0.03297693 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
|
||
29 -0.08558099 0.44968225 -0.03297693 -0.12182398 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.08562700 0.44992402 -0.03276386 -0.12103686 0.00000000
|
||
32 -1.00552008 -0.19136491 0.27240669 -0.07373866 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.26703670
|
||
34 -0.44992402 -0.08562700 0.12103686 -0.03276386 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.59300674
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.06481855
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10018753
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.70675873
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.60322001
|
||
40 -0.04817276 0.25312202 0.19632715 0.72527532 0.00000000
|
||
41 -0.25312202 -0.04817276 -0.72527532 0.19632715 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59424953
|
||
43 0.17553796 -0.92235789 -0.71502970 -2.64147564 0.00000000
|
||
44 0.92235789 0.17553796 2.64147564 -0.71502970 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.16159797
|
||
46 -0.08692614 0.45675028 0.38616269 1.42656917 0.00000000
|
||
47 -0.45675028 -0.08692614 -1.42656917 0.38616269 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.29789492
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00033679 0.00176967 -0.00015636 -0.00057763 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00104610
|
||
53 -0.00176967 -0.00033679 0.00057763 -0.00015636 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00977734
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00146937 -0.00772075 0.00069324 0.00256096 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.08543618
|
||
59 0.00772075 0.00146937 -0.00256096 0.00069324 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04284182
|
||
61 -0.07051020 0.37049332 0.28626266 1.05751669 0.00000000
|
||
62 -0.16568965 -0.03153312 -0.47293584 0.12802055 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
|
||
64 -0.03153312 0.16568965 0.12802055 0.47293584 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.03166916 0.16640446 0.12796043 0.47271374 0.00000000
|
||
67 -0.37049332 -0.07051020 -1.05751669 0.28626266 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38623292
|
||
69 -0.16640446 -0.03166916 -0.47271374 0.12796043 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.86074333
|
||
11 12 13 14 15
|
||
1 -2.76436910 0.89581901 -0.11078783 0.00000000 0.00000000
|
||
2 -1.23670613 0.46090556 -0.11266582 0.00000000 0.00000000
|
||
3 6.46505758 -2.19427362 0.36383028 0.00000000 0.00000000
|
||
4 -0.68682991 0.38884490 -0.06969801 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.77583868 -1.14447130
|
||
6 0.00000000 0.00000000 0.00000000 1.14447130 1.77583868
|
||
7 0.02873687 0.05396453 -1.73079089 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.74100329 4.34436129
|
||
9 0.00000000 0.00000000 0.00000000 -4.34436129 -6.74100329
|
||
10 -0.11277934 -0.21030010 6.58472534 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 1.27682173 -0.82287082
|
||
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52 0.00000609 -0.00498656 0.00000000 0.00000000 -0.25384298
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53 0.00000000 0.00000000 0.00307993 0.10063241 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.54879431
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55 0.00000289 -0.00236286 0.00000000 0.00000000 0.14059572
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56 -0.00272839 -0.00000333 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.04768213 -0.00145935 0.00000000
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58 -0.00000289 0.00236286 0.00000000 0.00000000 0.14059572
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59 0.00000000 0.00000000 -0.00145935 -0.04768213 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.24021254
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61 0.00000000 0.00000000 0.02730906 -0.00083581 0.00000000
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62 0.00000000 0.00000000 -0.00037379 -0.01221298 0.00000000
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63 0.00000002 -0.00001923 0.00000000 0.00000000 -0.05829039
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64 0.00000000 0.00000000 0.01221298 -0.00037379 0.00000000
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65 -0.00002221 -0.00000003 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.01265503 -0.00038732 0.00000000
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67 0.00000000 0.00000000 -0.00083581 -0.02730906 0.00000000
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68 -0.00000002 0.00001923 0.00000000 0.00000000 -0.05829039
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69 0.00000000 0.00000000 -0.00038732 -0.01265503 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.13397449
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.70942605
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.27337581
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.40018220
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.15200538
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5 0.00000000 0.00000000 -0.03237224 -0.00484855 0.00000000
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8 0.00000000 0.00000000 0.07194860 0.01077611 0.00000000
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9 0.00000000 0.00000000 0.01077611 -0.07194860 0.00000000
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11 0.00000000 0.00000000 -0.01897459 -0.00284192 0.00000000
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12 0.00000000 0.00000000 -0.00284192 0.01897459 0.00000000
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20 -0.00003612 -0.00250199 0.00000000 0.00000000 0.11675801
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21 0.00288905 -0.00004171 0.00000000 0.00000000 0.00000000
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23 0.00003612 0.00250199 0.00000000 0.00000000 0.11675801
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24 0.00000000 0.00000000 -0.00748785 0.04999397 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.29428499
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26 0.00000000 0.00000000 -0.02329603 -0.00348917 0.00000000
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27 0.00000000 0.00000000 -0.00156040 0.01041830 0.00000000
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28 -0.00000027 -0.00001901 0.00000000 0.00000000 -0.07719428
|
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29 0.00000000 0.00000000 -0.01041830 -0.00156040 0.00000000
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30 0.00002195 -0.00000032 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 -0.01086259 -0.00162694 0.00000000
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32 0.00000000 0.00000000 -0.00348917 0.02329603 0.00000000
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33 0.00000027 0.00001901 0.00000000 0.00000000 -0.07719428
|
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34 0.00000000 0.00000000 -0.00162694 0.01086259 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.18279812
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.33549587
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.12289722
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.21913456
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.04088495
|
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40 0.00000000 0.00000000 0.00438875 0.00065733 0.00000000
|
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41 0.00000000 0.00000000 0.00065733 -0.00438875 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.15864412
|
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43 0.00000000 0.00000000 -0.01026488 -0.00153742 0.00000000
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44 0.00000000 0.00000000 -0.00153742 0.01026488 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.40796172
|
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46 0.00000000 0.00000000 0.00267639 0.00040086 0.00000000
|
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47 0.00000000 0.00000000 0.00040086 -0.00267639 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.10934814
|
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49 -0.01529284 -1.05937953 0.00000000 0.00000000 0.55638934
|
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50 1.22326611 -0.01765865 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 1.20578694 0.18059684 0.00000000
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52 0.01529284 1.05937953 0.00000000 0.00000000 0.55638934
|
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53 0.00000000 0.00000000 0.18059684 -1.20578694 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 -1.09337810
|
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55 0.00741711 0.51380507 0.00000000 0.00000000 -0.25989901
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56 -0.59329099 0.00856455 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 -0.58504917 -0.08762579 0.00000000
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58 -0.00741711 -0.51380507 0.00000000 0.00000000 -0.25989901
|
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59 0.00000000 0.00000000 -0.08762579 0.58504917 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.55566392
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61 0.00000000 0.00000000 0.00342705 0.00051329 0.00000000
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62 0.00000000 0.00000000 0.00022955 -0.00153263 0.00000000
|
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63 0.00000025 0.00001719 0.00000000 0.00000000 -0.06289584
|
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64 0.00000000 0.00000000 0.00153263 0.00022955 0.00000000
|
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65 -0.00001985 0.00000029 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00166097 0.00024877 0.00000000
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67 0.00000000 0.00000000 0.00051329 -0.00342705 0.00000000
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68 -0.00000025 -0.00001719 0.00000000 0.00000000 -0.06289584
|
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69 0.00000000 0.00000000 0.00024877 -0.00166097 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 -0.15081663
|
||
61 62 63 64 65
|
||
1 14.14511575 0.00000000 0.00000000 -4.45312719 -0.63477836
|
||
2 -3.20489706 0.00000000 0.00000000 0.92336921 0.12143023
|
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3 -9.34123304 0.00000000 0.00000000 3.05858561 0.50356234
|
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4 -3.74869350 0.00000000 0.00000000 1.12425592 0.11179162
|
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5 0.00000000 -1.17207252 -0.63812573 0.00000000 0.00000000
|
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6 0.00000000 -0.63812573 1.17207252 0.00000000 0.00000000
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7 -0.00322517 0.00000000 0.00000000 0.19353480 -1.42054373
|
||
8 0.00000000 7.75479039 4.22203503 0.00000000 0.00000000
|
||
9 0.00000000 4.22203503 -7.75479039 0.00000000 0.00000000
|
||
10 0.06255496 0.00000000 0.00000000 -1.14336821 9.08682784
|
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11 0.00000000 -0.57200798 -0.31142527 0.00000000 0.00000000
|
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12 0.00000000 -0.31142527 0.57200798 0.00000000 0.00000000
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13 0.00125157 0.00000000 0.00000000 0.09822889 -0.70678965
|
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14 -0.55532013 0.00000000 0.00000000 0.21632680 0.02299145
|
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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16 0.00000000 -0.00188733 -0.00102754 0.00000000 0.00000000
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17 -0.55532013 0.00000000 0.00000000 0.21632680 0.02299145
|
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18 0.00000000 -0.00102754 0.00188733 0.00000000 0.00000000
|
||
19 -0.57004515 0.00000000 0.00000000 0.16238983 0.02683401
|
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20 0.91910584 0.00000000 0.00000000 -0.33252831 -0.05302631
|
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 0.00158843 0.00086481 0.00000000 0.00000000
|
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23 0.91910584 0.00000000 0.00000000 -0.33252831 -0.05302631
|
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24 0.00000000 0.00086481 -0.00158843 0.00000000 0.00000000
|
||
25 0.93105818 0.00000000 0.00000000 -0.28918533 -0.05631965
|
||
26 0.00000000 -4.34986576 -2.36825042 0.00000000 0.00000000
|
||
27 0.00000000 -1.05911379 1.94531911 0.00000000 0.00000000
|
||
28 -0.02000830 0.00000000 0.00000000 0.27193093 -2.26244363
|
||
29 0.00000000 -1.94531911 -1.05911379 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -1.94483041 -1.05884772 0.00000000 0.00000000
|
||
32 0.00000000 -2.36825042 4.34986576 0.00000000 0.00000000
|
||
33 -0.02000830 0.00000000 0.00000000 0.27193093 -2.26244363
|
||
34 0.00000000 -1.05884772 1.94483041 0.00000000 0.00000000
|
||
35 -0.03967130 0.00000000 0.00000000 0.62768588 -5.05695717
|
||
36 4.82053254 0.00000000 0.00000000 13.96172283 1.18698528
|
||
37 -1.16089474 0.00000000 0.00000000 -3.10831307 -0.23350085
|
||
38 -3.07485500 0.00000000 0.00000000 -9.27257145 -0.79487209
|
||
39 -1.32944475 0.00000000 0.00000000 -3.67295470 -0.26049440
|
||
40 0.00000000 -0.23817803 -0.12967417 0.00000000 0.00000000
|
||
41 0.00000000 -0.12967417 0.23817803 0.00000000 0.00000000
|
||
42 -0.04802693 0.00000000 0.00000000 0.05613254 0.23081800
|
||
43 0.00000000 1.68667538 0.91829723 0.00000000 0.00000000
|
||
44 0.00000000 0.91829723 -1.68667538 0.00000000 0.00000000
|
||
45 0.21307387 0.00000000 0.00000000 -0.31169688 -1.82661884
|
||
46 0.00000000 -0.11088052 -0.06036803 0.00000000 0.00000000
|
||
47 0.00000000 -0.06036803 0.11088052 0.00000000 0.00000000
|
||
48 -0.02596259 0.00000000 0.00000000 0.03157979 0.05748942
|
||
49 -0.15610775 0.00000000 0.00000000 -0.57576877 -0.03706724
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.01056535 0.00575222 0.00000000 0.00000000
|
||
52 -0.15610775 0.00000000 0.00000000 -0.57576877 -0.03706724
|
||
53 0.00000000 0.00575222 -0.01056535 0.00000000 0.00000000
|
||
54 -0.20926354 0.00000000 0.00000000 -0.54777415 -0.11978842
|
||
55 0.27470862 0.00000000 0.00000000 0.92747022 0.04794546
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00876243 -0.00477064 0.00000000 0.00000000
|
||
58 0.27470862 0.00000000 0.00000000 0.92747022 0.04794546
|
||
59 0.00000000 -0.00477064 0.00876243 0.00000000 0.00000000
|
||
60 0.31640203 0.00000000 0.00000000 0.90487580 0.12087207
|
||
61 0.00000000 -0.96104845 -0.52323532 0.00000000 0.00000000
|
||
62 0.00000000 -0.23399795 0.42979393 0.00000000 0.00000000
|
||
63 -0.04071587 0.00000000 0.00000000 0.07097379 0.48765066
|
||
64 0.00000000 -0.42979393 -0.23399795 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.42722550 -0.23259959 0.00000000 0.00000000
|
||
67 0.00000000 -0.52323532 0.96104845 0.00000000 0.00000000
|
||
68 -0.04071587 0.00000000 0.00000000 0.07097379 0.48765066
|
||
69 0.00000000 -0.23259959 0.42722550 0.00000000 0.00000000
|
||
70 -0.10986905 0.00000000 0.00000000 0.16843126 1.06708603
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.25751413 54.78604283 53.69226407
|
||
2 0.00000000 0.00000000 0.01370479 -26.62044352 -25.93463321
|
||
3 0.00000000 0.00000000 0.21881380 -32.16116771 -31.84878888
|
||
4 0.00000000 0.00000000 -0.01726143 -15.47485041 -14.97632339
|
||
5 0.01704243 -0.34956411 0.00000000 0.00000000 0.00000000
|
||
6 0.34956411 0.01704243 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.47919906 0.03789759 -0.00508278
|
||
8 -0.10680157 2.19064989 0.00000000 0.00000000 0.00000000
|
||
9 -2.19064989 -0.10680157 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 2.68863546 -0.13130215 0.00768896
|
||
11 0.00869524 -0.17835151 0.00000000 0.00000000 0.00000000
|
||
12 0.17835151 0.00869524 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.30363583 0.03016423 0.00269572
|
||
14 0.00000000 0.00000000 -0.00325240 3.56848451 3.45721791
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00056896 0.01167026 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00325240 3.56848451 3.45721791
|
||
18 -0.01167026 -0.00056896 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.09019786 3.54140200 3.48415426
|
||
20 0.00000000 0.00000000 0.01159683 3.26753556 3.30160377
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00048108 -0.00986766 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.01159683 3.26753556 3.30160377
|
||
24 0.00986766 0.00048108 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.07213109 3.30793699 3.26273649
|
||
26 0.05903266 -1.21084261 0.00000000 0.00000000 0.00000000
|
||
27 0.54150528 0.02640021 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.63258410 0.01735077 0.00760135
|
||
29 0.02640021 -0.54150528 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02654263 -0.54442656 0.00000000 0.00000000 0.00000000
|
||
32 1.21084261 0.05903266 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.63258410 0.01735077 0.00760135
|
||
34 0.54442656 0.02654263 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.44035389 0.05715268 -0.00277175
|
||
36 0.00000000 0.00000000 0.64075832 52.91314218 -55.54232517
|
||
37 0.00000000 0.00000000 -0.11039224 -25.71512826 26.83295198
|
||
38 0.00000000 0.00000000 -0.51060783 -31.04962971 32.93393674
|
||
39 0.00000000 0.00000000 -0.08510937 -14.95248575 15.49912930
|
||
40 -0.06497290 1.33268532 0.00000000 0.00000000 0.00000000
|
||
41 -1.33268532 -0.06497290 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.47267928 -0.03808784 -0.00375816
|
||
43 0.43035502 -8.82718462 0.00000000 0.00000000 0.00000000
|
||
44 8.82718462 0.43035502 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 9.30255403 0.13160636 0.00306720
|
||
46 -0.03206272 0.65765129 0.00000000 0.00000000 0.00000000
|
||
47 -0.65765129 -0.03206272 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.76668279 -0.03008236 0.00373813
|
||
49 0.00000000 0.00000000 -0.01437423 3.44769758 -3.57750214
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00016377 0.00335912 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.01437423 3.44769758 -3.57750214
|
||
53 -0.00335912 -0.00016377 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.06549673 3.41966792 -3.60352570
|
||
55 0.00000000 0.00000000 0.03549481 3.15205838 -3.41154544
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00013668 -0.00280342 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.03549481 3.15205838 -3.41154544
|
||
59 0.00280342 0.00013668 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.08041677 3.19379554 -3.37406828
|
||
61 -0.24115685 4.94646495 0.00000000 0.00000000 0.00000000
|
||
62 -2.21212637 -0.10784862 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.29968058 -0.01709815 0.00822027
|
||
64 -0.10784862 2.21212637 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.10788774 2.21292876 0.00000000 0.00000000 0.00000000
|
||
67 -4.94646495 -0.24115685 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.29968058 -0.01709815 0.00822027
|
||
69 -2.21292876 -0.10788774 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -5.15386259 -0.05726353 -0.00075172
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
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16 17 18 19 20
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|
||
62 0.00000000 0.00000000 0.00025827 -0.01053134 0.00000000
|
||
63 -0.00000000 -0.00001901 0.00000000 0.00000000 0.07719428
|
||
64 0.00000000 0.00000000 -0.01053134 -0.00025827 0.00000000
|
||
65 -0.00002195 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.01098045 -0.00026928 0.00000000
|
||
67 0.00000000 0.00000000 0.00057751 -0.02354880 0.00000000
|
||
68 0.00000000 0.00001901 0.00000000 0.00000000 0.07719428
|
||
69 0.00000000 0.00000000 0.00026928 -0.01098045 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.18279812
|
||
61 62 63 64 65
|
||
1 4.82053254 -0.00000000 -0.00000000 13.96172283 -1.18698528
|
||
2 -1.16089474 0.00000000 0.00000000 -3.10831307 0.23350085
|
||
3 -3.07485500 0.00000000 0.00000000 -9.27257145 0.79487209
|
||
4 -1.32944475 0.00000000 0.00000000 -3.67295470 0.26049440
|
||
5 0.00000000 -0.15334554 0.22367233 0.00000000 0.00000000
|
||
6 0.00000000 -0.22367233 -0.15334554 0.00000000 0.00000000
|
||
7 0.04802693 0.00000000 0.00000000 -0.05613254 0.23081800
|
||
8 0.00000000 1.08592778 -1.58395218 0.00000000 0.00000000
|
||
9 0.00000000 1.58395218 1.08592778 0.00000000 0.00000000
|
||
10 -0.21307387 0.00000000 0.00000000 0.31169688 -1.82661884
|
||
11 0.00000000 -0.07138791 0.10412759 0.00000000 0.00000000
|
||
12 0.00000000 -0.10412759 -0.07138791 0.00000000 0.00000000
|
||
13 0.02596259 0.00000000 0.00000000 -0.03157979 0.05748942
|
||
14 -0.15610775 0.00000000 0.00000000 -0.57576877 0.03706724
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.00680226 0.00992189 0.00000000 0.00000000
|
||
17 -0.15610775 0.00000000 0.00000000 -0.57576877 0.03706724
|
||
18 0.00000000 -0.00992189 -0.00680226 0.00000000 0.00000000
|
||
19 -0.20926354 0.00000000 0.00000000 -0.54777415 0.11978842
|
||
20 0.27470862 0.00000000 0.00000000 0.92747022 -0.04794546
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00564149 -0.00822877 0.00000000 0.00000000
|
||
23 0.27470862 0.00000000 0.00000000 0.92747022 -0.04794546
|
||
24 0.00000000 0.00822877 0.00564149 0.00000000 0.00000000
|
||
25 0.31640203 0.00000000 0.00000000 0.90487580 -0.12087207
|
||
26 0.00000000 -0.61874930 0.90251793 0.00000000 0.00000000
|
||
27 0.00000000 -0.40361829 -0.27671310 0.00000000 0.00000000
|
||
28 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
|
||
29 0.00000000 -0.27671310 0.40361829 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -0.27505947 0.40120629 0.00000000 0.00000000
|
||
32 0.00000000 -0.90251793 -0.61874930 0.00000000 0.00000000
|
||
33 0.04071587 0.00000000 0.00000000 -0.07097379 0.48765066
|
||
34 0.00000000 -0.40120629 -0.27505947 0.00000000 0.00000000
|
||
35 0.10986905 0.00000000 0.00000000 -0.16843126 1.06708603
|
||
36 14.14511575 0.00000000 0.00000000 -4.45312719 0.63477836
|
||
37 -3.20489706 0.00000000 0.00000000 0.92336921 -0.12143023
|
||
38 -9.34123304 -0.00000000 0.00000000 3.05858561 -0.50356234
|
||
39 -3.74869350 0.00000000 0.00000000 1.12425592 -0.11179162
|
||
40 0.00000000 -0.75461237 1.10069006 0.00000000 0.00000000
|
||
41 0.00000000 -1.10069006 -0.75461237 0.00000000 0.00000000
|
||
42 0.00322517 0.00000000 0.00000000 -0.19353480 -1.42054373
|
||
43 0.00000000 4.99274632 -7.28250217 0.00000000 0.00000000
|
||
44 0.00000000 7.28250217 4.99274632 0.00000000 0.00000000
|
||
45 -0.06255496 0.00000000 0.00000000 1.14336821 9.08682783
|
||
46 0.00000000 -0.36827439 0.53717111 0.00000000 0.00000000
|
||
47 0.00000000 -0.53717111 -0.36827439 0.00000000 0.00000000
|
||
48 -0.00125157 0.00000000 0.00000000 -0.09822889 -0.70678965
|
||
49 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00121512 -0.00177239 0.00000000 0.00000000
|
||
52 -0.55532013 0.00000000 0.00000000 0.21632680 -0.02299145
|
||
53 0.00000000 0.00177239 0.00121512 0.00000000 0.00000000
|
||
54 -0.57004515 0.00000000 0.00000000 0.16238983 -0.02683401
|
||
55 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00102268 0.00149169 0.00000000 0.00000000
|
||
58 0.91910584 0.00000000 0.00000000 -0.33252831 0.05302631
|
||
59 0.00000000 -0.00149169 -0.00102268 0.00000000 0.00000000
|
||
60 0.93105818 0.00000000 0.00000000 -0.28918533 0.05631965
|
||
61 0.00000000 -2.80056264 4.08494689 0.00000000 0.00000000
|
||
62 0.00000000 -1.82684379 -1.25244969 0.00000000 0.00000000
|
||
63 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
|
||
64 0.00000000 -1.25244969 1.82684379 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.25213505 1.82638485 0.00000000 0.00000000
|
||
67 0.00000000 -4.08494689 -2.80056264 -0.00000000 0.00000000
|
||
68 0.02000830 0.00000000 0.00000000 -0.27193093 -2.26244363
|
||
69 0.00000000 -1.82638485 -1.25213505 0.00000000 0.00000000
|
||
70 0.03967130 0.00000000 0.00000000 -0.62768588 -5.05695717
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.64075832 52.91314217 55.54232518
|
||
2 0.00000000 0.00000000 -0.11039224 -25.71512826 -26.83295198
|
||
3 0.00000000 0.00000000 -0.51060783 -31.04962971 -32.93393675
|
||
4 0.00000000 0.00000000 -0.08510937 -14.95248575 -15.49912930
|
||
5 -1.20895555 -0.56453353 0.00000000 0.00000000 0.00000000
|
||
6 -0.56453353 1.20895555 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.47267928 0.03808784 -0.00375816
|
||
8 8.00764721 3.73924859 0.00000000 0.00000000 0.00000000
|
||
9 3.73924859 -8.00764721 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -9.30255403 -0.13160636 0.00306720
|
||
11 -0.59659334 -0.27858505 0.00000000 0.00000000 0.00000000
|
||
12 -0.27858505 0.59659334 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.76668279 0.03008236 0.00373813
|
||
14 0.00000000 0.00000000 -0.01437423 3.44769758 3.57750214
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00304725 0.00142295 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.01437423 3.44769758 3.57750214
|
||
18 0.00142295 -0.00304725 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.06549673 3.41966792 3.60352570
|
||
20 0.00000000 0.00000000 0.03549481 3.15205838 3.41154544
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00254314 -0.00118754 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.03549481 3.15205838 3.41154544
|
||
24 -0.00118754 0.00254314 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.08041677 3.19379554 3.37406828
|
||
26 -4.48722304 -2.09535235 0.00000000 0.00000000 0.00000000
|
||
27 -0.93707006 2.00674715 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
|
||
29 -2.00674715 -0.93707006 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -2.00747504 -0.93740995 0.00000000 0.00000000 0.00000000
|
||
32 -2.09535235 4.48722304 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.29968058 0.01709815 0.00822027
|
||
34 -0.93740995 2.00747504 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 5.15386259 0.05726353 -0.00075172
|
||
36 0.00000000 0.00000000 -0.25751413 54.78604284 -53.69226406
|
||
37 0.00000000 0.00000000 0.01370479 -26.62044353 25.93463321
|
||
38 0.00000000 0.00000000 0.21881380 -32.16116772 31.84878887
|
||
39 0.00000000 0.00000000 -0.01726143 -15.47485041 14.97632339
|
||
40 0.31710973 0.14807747 0.00000000 0.00000000 0.00000000
|
||
41 0.14807747 -0.31710973 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.47919906 -0.03789759 -0.00508278
|
||
43 -1.98726460 -0.92797249 0.00000000 0.00000000 0.00000000
|
||
44 -0.92797249 1.98726460 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -2.68863546 0.13130215 0.00768896
|
||
46 0.16179292 0.07555078 0.00000000 0.00000000 0.00000000
|
||
47 0.07555078 -0.16179292 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.30363583 -0.03016423 0.00269572
|
||
49 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01058677 0.00494359 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.00325240 3.56848451 -3.45721791
|
||
53 0.00494359 -0.01058677 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.09019786 3.54140200 -3.48415426
|
||
55 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00895152 -0.00418000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.01159683 3.26753556 -3.30160377
|
||
59 -0.00418000 0.00895152 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.07213109 3.30793699 -3.26273649
|
||
61 1.09842502 0.51292023 0.00000000 0.00000000 0.00000000
|
||
62 0.22938490 -0.49123060 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
|
||
64 0.49123060 0.22938490 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.49388067 0.23062237 0.00000000 0.00000000 0.00000000
|
||
67 0.51292023 -1.09842502 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.63258410 -0.01735077 0.00760135
|
||
69 0.23062237 -0.49388067 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 1.44035389 -0.05715268 -0.00277175
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49989253
|
||
2 0.04861854
|
||
3 0.25360993
|
||
4 0.35902171
|
||
5 0.42521897
|
||
6 0.47131734
|
||
7 0.47131734
|
||
8 0.55188480
|
||
9 0.55188480
|
||
10 0.68445798
|
||
11 1.11201737
|
||
12 1.23010562
|
||
13 1.81564527
|
||
14 1.81584677
|
||
15 1.81584677
|
||
16 1.90246292
|
||
17 1.90246292
|
||
18 1.92541559
|
||
19 2.06804616
|
||
20 2.06804616
|
||
21 2.07064577
|
||
22 2.07064577
|
||
23 2.09452985
|
||
24 2.11275447
|
||
25 2.11275447
|
||
26 2.11595042
|
||
27 2.11595042
|
||
28 2.26141177
|
||
29 3.05144259
|
||
30 3.15250851
|
||
31 4.42353774
|
||
32 4.42353774
|
||
33 4.48146412
|
||
34 4.49006448
|
||
35 4.49006448
|
||
36 4.57668980
|
||
37 6.05482156
|
||
38 6.05482156
|
||
39 6.05482232
|
||
40 6.05482232
|
||
41 6.05494744
|
||
42 6.05494744
|
||
43 6.05843119
|
||
44 6.08646641
|
||
45 6.08646641
|
||
46 6.08647242
|
||
47 6.08647242
|
||
48 6.08657655
|
||
49 6.08657655
|
||
50 6.09008192
|
||
51 8.12058283
|
||
52 8.12058283
|
||
53 8.12072146
|
||
54 8.12072146
|
||
55 8.12491315
|
||
56 8.16465376
|
||
57 8.16465376
|
||
58 8.16537144
|
||
59 8.16537144
|
||
60 8.19568542
|
||
61 9.63642104
|
||
62 9.69855949
|
||
63 9.69855949
|
||
64 9.71298881
|
||
65 9.73565727
|
||
66 9.74643519
|
||
67 9.74643519
|
||
68 9.78317248
|
||
69 22.29794712
|
||
70 22.64530146
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49989253
|
||
2 0.04861854
|
||
3 0.25360993
|
||
4 0.35902171
|
||
5 0.42521897
|
||
6 0.47131734
|
||
7 0.47131734
|
||
8 0.55188480
|
||
9 0.55188480
|
||
10 0.68445798
|
||
11 1.11201737
|
||
12 1.23010562
|
||
13 1.81564527
|
||
14 1.81584677
|
||
15 1.81584677
|
||
16 1.90246292
|
||
17 1.90246292
|
||
18 1.92541559
|
||
19 2.06804616
|
||
20 2.06804616
|
||
21 2.07064577
|
||
22 2.07064577
|
||
23 2.09452985
|
||
24 2.11275447
|
||
25 2.11275447
|
||
26 2.11595042
|
||
27 2.11595042
|
||
28 2.26141177
|
||
29 3.05144259
|
||
30 3.15250851
|
||
31 4.42353774
|
||
32 4.42353774
|
||
33 4.48146412
|
||
34 4.49006448
|
||
35 4.49006448
|
||
36 4.57668980
|
||
37 6.05482156
|
||
38 6.05482156
|
||
39 6.05482232
|
||
40 6.05482232
|
||
41 6.05494744
|
||
42 6.05494744
|
||
43 6.05843119
|
||
44 6.08646641
|
||
45 6.08646641
|
||
46 6.08647242
|
||
47 6.08647242
|
||
48 6.08657655
|
||
49 6.08657655
|
||
50 6.09008192
|
||
51 8.12058283
|
||
52 8.12058283
|
||
53 8.12072146
|
||
54 8.12072146
|
||
55 8.12491315
|
||
56 8.16465376
|
||
57 8.16465376
|
||
58 8.16537144
|
||
59 8.16537144
|
||
60 8.19568542
|
||
61 9.63642104
|
||
62 9.69855949
|
||
63 9.69855949
|
||
64 9.71298881
|
||
65 9.73565727
|
||
66 9.74643519
|
||
67 9.74643519
|
||
68 9.78317248
|
||
69 22.29794712
|
||
70 22.64530146
|
||
|
||
Total CPU time for UHF = 1.670 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.824 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 | 0.551768 | 15.014373 |
|
||
| 2 | 0.553336 | 15.057034 |
|
||
| 3 | 0.797391 | 21.698123 |
|
||
| 4 | 0.798701 | 21.733756 |
|
||
| 5 | 0.859978 | 23.401182 |
|
||
| 6 | 0.860068 | 23.403649 |
|
||
| 7 | 0.953344 | 25.941802 |
|
||
| 8 | 0.970820 | 26.417357 |
|
||
| 9 | 1.014365 | 27.602271 |
|
||
| 10 | 1.014365 | 27.602271 |
|
||
| 11 | 1.025470 | 27.904473 |
|
||
| 12 | 1.025470 | 27.904473 |
|
||
| 13 | 1.066405 | 29.018357 |
|
||
| 14 | 1.066405 | 29.018357 |
|
||
| 15 | 1.067443 | 29.046603 |
|
||
| 16 | 1.067443 | 29.046603 |
|
||
| 17 | 1.212833 | 33.002859 |
|
||
| 18 | 1.213444 | 33.019491 |
|
||
| 19 | 1.671061 | 45.471875 |
|
||
| 20 | 1.674386 | 45.562371 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.602769 -13.602769| 0.040314 0.040314| 0.962712 0.962712| -13.563958 -13.563958|
|
||
| 2| 1.322978 1.322978| -0.787251 -0.787251| 0.981003 0.981003| 0.550682 0.550682|
|
||
| 3| 6.901078 6.901078| -0.168947 -0.168947| 0.993570 0.993570| 6.733217 6.733217|
|
||
| 4| 9.769478 9.769478| -1.002209 -1.002209| 0.967584 0.967584| 8.799757 8.799757|
|
||
| 5| 11.570798 11.570798| -0.408415 -0.408415| 0.984342 0.984342| 11.168778 11.168778|
|
||
| 6| 12.825198 12.825198| -0.321956 -0.321956| 0.989062 0.989062| 12.506764 12.506764|
|
||
| 7| 12.825198 12.825198| -0.321956 -0.321956| 0.989062 0.989062| 12.506764 12.506764|
|
||
| 8| 15.017550 15.017550| -0.580236 -0.580236| 0.977811 0.977811| 14.450189 14.450189|
|
||
| 9| 15.017550 15.017550| -0.580236 -0.580236| 0.977811 0.977811| 14.450189 14.450189|
|
||
| 10| 18.625050 18.625050| -0.632849 -0.632849| 0.965304 0.965304| 18.014159 18.014159|
|
||
| 11| 30.259534 30.259534| -0.622190 -0.622190| 0.644413 0.644413| 29.858587 29.858587|
|
||
| 12| 33.472879 33.472879| -0.307741 -0.307741| 0.452420 0.452420| 33.333651 33.333651|
|
||
| 13| 49.406224 49.406224| -0.721525 -0.721525| 0.858754 0.858754| 48.786611 48.786611|
|
||
| 14| 49.411707 49.411707| -0.845789 -0.845789| 0.936692 0.936692| 48.619464 48.619464|
|
||
| 15| 49.411707 49.411707| -0.845789 -0.845789| 0.936692 0.936692| 48.619464 48.619464|
|
||
| 16| 51.768653 51.768653| -1.070607 -1.070607| 0.929038 0.929038| 50.774018 50.774018|
|
||
| 17| 51.768653 51.768653| -1.070607 -1.070607| 0.929038 0.929038| 50.774018 50.774018|
|
||
| 18| 52.393227 52.393227| -0.540157 -0.540157| 0.609623 0.609623| 52.063935 52.063935|
|
||
| 19| 56.274402 56.274402| -0.582152 -0.582152| 0.953745 0.953745| 55.719178 55.719178|
|
||
| 20| 56.274402 56.274402| -0.582152 -0.582152| 0.953745 0.953745| 55.719178 55.719178|
|
||
| 21| 56.345141 56.345141| -0.550188 -0.550188| 0.937754 0.937754| 55.829200 55.829200|
|
||
| 22| 56.345141 56.345141| -0.550188 -0.550188| 0.937754 0.937754| 55.829200 55.829200|
|
||
| 23| 56.995060 56.995060| -0.818946 -0.818946| 0.392201 0.392201| 56.673869 56.673869|
|
||
| 24| 57.490977 57.490977| -0.682376 -0.682376| 0.949043 0.949043| 56.843373 56.843373|
|
||
| 25| 57.490977 57.490977| -0.682376 -0.682376| 0.949043 0.949043| 56.843373 56.843373|
|
||
| 26| 57.577944 57.577944| -0.667144 -0.667144| 0.884975 0.884975| 56.987538 56.987538|
|
||
| 27| 57.577944 57.577944| -0.667144 -0.667144| 0.884975 0.884975| 56.987538 56.987538|
|
||
| 28| 61.536149 61.536149| -1.033351 -1.033351| 0.798716 0.798716| 60.710794 60.710794|
|
||
| 29| 83.033982 83.033982| 1.002113 1.002113| 0.218557 0.218557| 83.253001 83.253001|
|
||
| 30| 85.784126 85.784126| 0.607050 0.607050| 0.325055 0.325055| 85.981450 85.981450|
|
||
| 31| 120.370593 120.370593| -0.763583 -0.763583| 0.658080 0.658080| 119.868095 119.868095|
|
||
| 32| 120.370593 120.370593| -0.763583 -0.763583| 0.658080 0.658080| 119.868095 119.868095|
|
||
| 33| 121.946850 121.946850| -0.549834 -0.549834| 0.890905 0.890905| 121.457000 121.457000|
|
||
| 34| 122.180878 122.180878| -0.782849 -0.782849| 0.870744 0.870744| 121.499217 121.499217|
|
||
| 35| 122.180878 122.180878| -0.782849 -0.782849| 0.870744 0.870744| 121.499217 121.499217|
|
||
| 36| 124.538073 124.538073| -0.711096 -0.711096| 0.892971 0.892971| 123.903085 123.903085|
|
||
| 37| 164.760087 164.760087| -0.796758 -0.796758| 0.958066 0.958066| 163.996740 163.996740|
|
||
| 38| 164.760087 164.760087| -0.796758 -0.796758| 0.958066 0.958066| 163.996740 163.996740|
|
||
| 39| 164.760107 164.760107| -0.794309 -0.794309| 0.957970 0.957970| 163.999183 163.999183|
|
||
| 40| 164.760107 164.760107| -0.794309 -0.794309| 0.957970 0.957970| 163.999183 163.999183|
|
||
| 41| 164.763512 164.763512| -0.788747 -0.788747| 0.957161 0.957161| 164.008554 164.008554|
|
||
| 42| 164.763512 164.763512| -0.788747 -0.788747| 0.957161 0.957161| 164.008554 164.008554|
|
||
| 43| 164.858310 164.858310| -0.784889 -0.784889| 0.956268 0.956268| 164.107746 164.107746|
|
||
| 44| 165.621187 165.621187| -0.832575 -0.832575| 0.955861 0.955861| 164.825362 164.825362|
|
||
| 45| 165.621187 165.621187| -0.832575 -0.832575| 0.955861 0.955861| 164.825362 164.825362|
|
||
| 46| 165.621351 165.621351| -0.835040 -0.835040| 0.955964 0.955964| 164.823083 164.823083|
|
||
| 47| 165.621351 165.621351| -0.835040 -0.835040| 0.955964 0.955964| 164.823083 164.823083|
|
||
| 48| 165.624184 165.624184| -0.827643 -0.827643| 0.951375 0.951375| 164.836785 164.836785|
|
||
| 49| 165.624184 165.624184| -0.827643 -0.827643| 0.951375 0.951375| 164.836785 164.836785|
|
||
| 50| 165.719570 165.719570| -0.827405 -0.827405| 0.952391 0.952391| 164.931557 164.931557|
|
||
| 51| 220.972314 220.972314| -2.251845 -2.251845| 0.866550 0.866550| 219.020978 219.020978|
|
||
| 52| 220.972314 220.972314| -2.251845 -2.251845| 0.866550 0.866550| 219.020978 219.020978|
|
||
| 53| 220.976086 220.976086| -2.208175 -2.208175| 0.864606 0.864606| 219.066884 219.066884|
|
||
| 54| 220.976086 220.976086| -2.208175 -2.208175| 0.864606 0.864606| 219.066884 219.066884|
|
||
| 55| 221.090148 221.090148| -2.182229 -2.182229| 0.856687 0.856687| 219.220661 219.220661|
|
||
| 56| 222.171545 222.171545| -2.345987 -2.345987| 0.859953 0.859953| 220.154107 220.154107|
|
||
| 57| 222.171545 222.171545| -2.345987 -2.345987| 0.859953 0.859953| 220.154107 220.154107|
|
||
| 58| 222.191074 222.191074| -2.305581 -2.305581| 0.859627 0.859627| 220.209135 220.209135|
|
||
| 59| 222.191074 222.191074| -2.305581 -2.305581| 0.859627 0.859627| 220.209135 220.209135|
|
||
| 60| 223.015960 223.015960| -2.367903 -2.367903| 0.826785 0.826785| 221.058213 221.058213|
|
||
| 61| 262.220373 262.220373| -2.787868 -2.787868| 0.818439 0.818439| 259.938674 259.938674|
|
||
| 62| 263.911246 263.911246| -1.733939 -1.733939| 0.924266 0.924266| 262.308625 262.308625|
|
||
| 63| 263.911246 263.911246| -1.733939 -1.733939| 0.924266 0.924266| 262.308625 262.308625|
|
||
| 64| 264.303888 264.303888| -2.949087 -2.949087| 0.837054 0.837054| 261.835343 261.835343|
|
||
| 65| 264.920728 264.920728| -1.753066 -1.753066| 0.893371 0.893371| 263.354590 263.354590|
|
||
| 66| 265.214010 265.214010| -1.816660 -1.816660| 0.917066 0.917066| 263.548014 263.548014|
|
||
| 67| 265.214010 265.214010| -1.816660 -1.816660| 0.917066 0.917066| 263.548014 263.548014|
|
||
| 68| 266.213683 266.213683| -1.990583 -1.990583| 0.626372 0.626372| 264.966837 264.966837|
|
||
| 69| 606.758047 606.758047| -0.876526 -0.876526| 0.971291 0.971291| 605.906685 605.906685|
|
||
| 70| 616.210040 616.210040| -1.357853 -1.357853| 0.921450 0.921450| 614.958845 614.958845|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.563958 eV
|
||
UG0W0 LUMO energy: 0.550682 eV
|
||
UG0W0 HOMO-LUMO gap : 14.114639 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028585 au
|
||
RPA@UG0W0 correlation energy: -0.028487 au
|
||
GM@UG0W0 total energy : -1.054521 au
|
||
GM@UG0W0 correlation energy: -0.054422 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.335081 | 9.118012 |
|
||
| 2 | 0.336641 | 9.160463 |
|
||
| 3 | 0.483386 | 13.153591 |
|
||
| 4 | 0.487480 | 13.264994 |
|
||
| 5 | 0.584565 | 15.906823 |
|
||
| 6 | 0.600458 | 16.339304 |
|
||
| 7 | 0.600458 | 16.339304 |
|
||
| 8 | 0.601838 | 16.376855 |
|
||
| 9 | 0.612109 | 16.656341 |
|
||
| 10 | 0.612109 | 16.656341 |
|
||
| 11 | 0.663930 | 18.066462 |
|
||
| 12 | 0.665750 | 18.115979 |
|
||
| 13 | 0.848061 | 23.076921 |
|
||
| 14 | 0.848061 | 23.076921 |
|
||
| 15 | 0.848856 | 23.098548 |
|
||
| 16 | 0.848856 | 23.098548 |
|
||
| 17 | 0.918383 | 24.990470 |
|
||
| 18 | 0.922204 | 25.094457 |
|
||
| 19 | 1.237965 | 33.686754 |
|
||
| 20 | 1.239119 | 33.718136 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.626595 0.392621 0.088115
|
||
3 -0.000000 -0.000000 0.420528 0.176844 0.056989
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.095691 1.200538 0.467862
|
||
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
8 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
9 -1.314447 0.245686 -0.000000 1.788134 0.729689
|
||
10 0.245686 1.314447 -0.000000 1.788134 0.729689
|
||
11 0.000000 0.000000 -0.214413 0.045973 0.020349
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.005390 -0.010488 -0.000000 0.000139 0.000079
|
||
14 0.010488 0.005390 0.000000 0.000139 0.000079
|
||
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 0.256692 0.065891 0.040510
|
||
19 0.000000 0.000000 0.001343 0.000002 0.000001
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.118012 eV f = 0.0000 <S**2> = 0.2181
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699071
|
||
1B -> 2B = -0.699071
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.160463 eV f = 0.0881 <S**2> = 0.2342
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.699088
|
||
1B -> 2B = 0.699088
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.153591 eV f = 0.0570 <S**2> = 0.9921
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697506
|
||
1A -> 5A = -0.103539
|
||
1B -> 3B = -0.697506
|
||
1B -> 5B = 0.103539
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.264994 eV f = 0.0000 <S**2> = 0.9944
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.699773
|
||
1B -> 3B = -0.699773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.906823 eV f = 0.4679 <S**2> = 0.9506
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.291828
|
||
1A -> 5A = 0.607527
|
||
1A -> 10A = -0.170675
|
||
1B -> 4B = 0.291828
|
||
1B -> 5B = -0.607527
|
||
1B -> 10B = 0.170675
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.339304 eV f = 0.0000 <S**2> = 1.0152
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.680881
|
||
1A -> 7A = -0.115526
|
||
1A -> 8A = 0.143578
|
||
1B -> 6B = -0.690382
|
||
1B -> 8B = -0.124667
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.339304 eV f = 0.0000 <S**2> = 1.0152
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.115526
|
||
1A -> 7A = 0.680881
|
||
1A -> 9A = -0.143578
|
||
1B -> 7B = -0.690382
|
||
1B -> 9B = -0.124667
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.376855 eV f = 0.0000 <S**2> = 0.8547
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.342769
|
||
1A -> 5A = 0.588209
|
||
1A -> 10A = -0.169927
|
||
1B -> 4B = -0.342769
|
||
1B -> 5B = 0.588209
|
||
1B -> 10B = -0.169927
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.656341 eV f = 0.7297 <S**2> = 0.9884
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.687126
|
||
1A -> 9A = -0.148539
|
||
1B -> 6B = -0.130196
|
||
1B -> 7B = 0.674683
|
||
1B -> 8B = -0.112435
|
||
1B -> 9B = 0.120616
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.656341 eV f = 0.7297 <S**2> = 0.9884
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.687126
|
||
1A -> 8A = -0.148539
|
||
1B -> 6B = -0.674683
|
||
1B -> 7B = -0.130196
|
||
1B -> 8B = -0.120616
|
||
1B -> 9B = -0.112435
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.066462 eV f = 0.0203 <S**2> = 0.9025
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.642353
|
||
1A -> 5A = 0.285833
|
||
1B -> 4B = -0.642353
|
||
1B -> 5B = -0.285833
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 18.115979 eV f = 0.0000 <S**2> = 0.9034
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.616187
|
||
1A -> 5A = -0.338197
|
||
1B -> 4B = -0.616187
|
||
1B -> 5B = -0.338197
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.076921 eV f = 0.0001 <S**2> = 1.0114
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.130265
|
||
1A -> 7A = 0.101685
|
||
1A -> 8A = 0.672280
|
||
1A -> 9A = 0.143556
|
||
1B -> 6B = -0.147419
|
||
1B -> 8B = 0.684605
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.076921 eV f = 0.0001 <S**2> = 1.0114
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.101685
|
||
1A -> 7A = 0.130265
|
||
1A -> 8A = -0.143556
|
||
1A -> 9A = 0.672280
|
||
1B -> 7B = 0.147419
|
||
1B -> 9B = -0.684605
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.098548 eV f = 0.0000 <S**2> = 0.9849
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.121460
|
||
1A -> 8A = -0.680579
|
||
1A -> 9A = -0.119333
|
||
1B -> 6B = -0.136106
|
||
1B -> 8B = 0.685344
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.098548 eV f = 0.0000 <S**2> = 0.9849
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.121460
|
||
1A -> 8A = -0.119333
|
||
1A -> 9A = 0.680579
|
||
1B -> 7B = -0.136106
|
||
1B -> 9B = 0.685344
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.990470 eV f = 0.0000 <S**2> = 1.0547
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.169175
|
||
1A -> 10A = 0.682842
|
||
1B -> 5B = 0.169175
|
||
1B -> 10B = 0.682842
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.094457 eV f = 0.0405 <S**2> = 0.9346
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.168841
|
||
1A -> 10A = 0.683270
|
||
1B -> 5B = -0.168841
|
||
1B -> 10B = -0.683270
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.686754 eV f = 0.0000 <S**2> = 1.0202
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.691183
|
||
1A -> 12A = -0.139237
|
||
1B -> 11B = 0.691183
|
||
1B -> 12B = -0.139237
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.718136 eV f = 0.0000 <S**2> = 0.9812
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689594
|
||
1A -> 12A = 0.146973
|
||
1B -> 11B = 0.689594
|
||
1B -> 12B = -0.146973
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.133361
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0000987373
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.520 seconds
|
||
|
||
Total CPU time for QuAcK = 19.094 seconds
|
||
|