2713 lines
197 KiB
Plaintext
2713 lines
197 KiB
Plaintext
207 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.853825 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 6.7085277454
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------------------
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Nuclear repulsion energy = 0.1490640030
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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
|
||
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
|
||
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
|
||
Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
|
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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 = 0.805 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 | -0.7888824869 | -0.3911760916 | 1.000000 |
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| 2 | -0.8679709586 | -0.4145349926 | 0.091155 |
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||
| 3 | -0.9658860238 | -0.5334110297 | 0.067592 |
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||
| 4 | -0.9954774478 | -0.5926664824 | 0.022871 |
|
||
| 5 | -0.9993697021 | -0.6126176470 | 0.007660 |
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||
| 6 | -0.9998433822 | -0.6200481400 | 0.003136 |
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||
| 7 | -0.9999055918 | -0.6229631819 | 0.001266 |
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||
| 8 | -0.9999143687 | -0.6241203070 | 0.000507 |
|
||
| 9 | -0.9999156648 | -0.6245800116 | 0.000203 |
|
||
| 10 | -0.9999158610 | -0.6247623929 | 0.000081 |
|
||
| 11 | -0.9999158911 | -0.6248346403 | 0.000032 |
|
||
| 12 | -0.9999158958 | -0.6248632244 | 0.000013 |
|
||
| 13 | -0.9999158965 | -0.6248745227 | 0.000005 |
|
||
| 14 | -0.9999158966 | -0.6248789855 | 0.000002 |
|
||
| 15 | -0.9999158966 | -0.6248807474 | 0.000001 |
|
||
| 16 | -0.9999158966 | -0.6248814427 | 0.000000 |
|
||
| 17 | -0.9999158966 | -0.6248817171 | 0.000000 |
|
||
| 18 | -0.9999158966 | -0.6248818253 | 0.000000 |
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||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.2980856472 au
|
||
One-electron a energy: -0.6490428236 au
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||
One-electron b energy: -0.6490428236 au
|
||
Kinetic energy: 0.9996134226 au
|
||
Kinetic a energy: 0.4998067113 au
|
||
Kinetic b energy: 0.4998067113 au
|
||
Potential energy: -2.2976990698 au
|
||
Potential a energy: -1.1488495349 au
|
||
Potential b energy: -1.1488495349 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1491057475 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1491057475 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7739875728 au
|
||
Hartree aa energy: 0.3124409127 au
|
||
Hartree ab energy: 0.1491057475 au
|
||
Hartree bb energy: 0.3124409127 au
|
||
Exchange energy: -0.6248818253 au
|
||
Exchange a energy: -0.3124409127 au
|
||
Exchange b energy: -0.3124409127 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1489798996 au
|
||
Nuclear repulsion: 0.1490640030 au
|
||
UHF energy: -0.9999158966 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.603981 eV
|
||
UHF LUMO a energy: 1.253844 eV
|
||
UHF HOMOa-LUMOa gap: 14.857825 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.603981 eV
|
||
UHF LUMO b energy: 1.253844 eV
|
||
UHF HOMOb-LUMOb gap : 14.857825 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235165
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.998991
|
||
-------------------------------------------------
|
||
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 -1.01077663 0.04790648 0.05807068 0.06051486 0.02088034
|
||
2 0.00496053 -0.00538515 0.23470092 0.05744969 -0.00087417
|
||
3 0.00764737 0.10060827 -2.53411378 -0.49710783 -0.11974799
|
||
4 0.00268532 -0.06032190 1.97852474 0.41178069 0.05857763
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00001422 -0.01754840 -0.00669136 -0.17053441 -0.64357100
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00005308 0.06213502 0.02404368 0.61411237 2.32528050
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000356 -0.03808392 -0.01268784 -0.35068318 -1.27161893
|
||
14 -0.00072112 -0.00122521 0.02322969 0.00359685 0.00186146
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 -0.00072112 -0.00122521 0.02322969 0.00359685 0.00186146
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 -0.00072099 -0.00112760 0.02323064 0.00425257 0.00272000
|
||
20 -0.00094795 -0.01060991 0.26766571 0.05361753 0.01606679
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00094795 -0.01060991 0.26766571 0.05361753 0.01606679
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.00095009 -0.01177766 0.26755000 0.04905900 0.01315160
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00001002 -0.01132749 -0.00438487 -0.11082744 -0.41975825
|
||
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 0.00001002 -0.01132749 -0.00438487 -0.11082744 -0.41975825
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00002202 -0.02531848 -0.00979291 -0.24781433 -0.93893234
|
||
36 -0.00473469 -0.72204999 -0.11834556 0.04555565 0.03293245
|
||
37 0.00017505 -0.02026655 0.00788453 -0.35212172 0.09735654
|
||
38 0.00322170 0.77452955 -0.04618634 2.88062851 -0.91487387
|
||
39 -0.00066215 -0.86878746 -0.08540851 -1.77489607 0.61033306
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00004021 0.00018612 -0.05998307 0.01353691 0.45492122
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00036171 -0.00066237 0.21747376 -0.04951554 -1.65720020
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00009344 0.00076079 -0.11777306 0.01221382 0.79839207
|
||
49 -0.00002545 -0.00883591 0.00095000 -0.02431864 0.00753808
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00002545 -0.00883591 0.00095000 -0.02431864 0.00753808
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.00006946 -0.00882498 0.00062866 -0.02401290 0.00972969
|
||
55 -0.00033452 -0.07838357 0.00641070 -0.31275987 0.10099521
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00033452 -0.07838357 0.00641070 -0.31275987 0.10099521
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.00022241 -0.07844949 0.00902245 -0.31366435 0.09195771
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00003735 0.00010508 -0.03899781 0.00912715 0.29848957
|
||
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 -0.00003735 0.00010508 -0.03899781 0.00912715 0.29848957
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00008650 0.00023689 -0.08711468 0.02054392 0.66804598
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.05858435
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02147310
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.34787885
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.43745511
|
||
5 0.72623091 0.07088696 0.00946493 0.04325122 0.00000000
|
||
6 -0.07088696 0.72623091 0.04325122 -0.00946493 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.27606113
|
||
8 -2.62155984 -0.25588886 -0.03405400 -0.15561410 0.00000000
|
||
9 0.25588886 -2.62155984 -0.15561410 0.03405400 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.99144906
|
||
11 1.48653247 0.14509953 0.02296431 0.10493836 0.00000000
|
||
12 -0.14509953 1.48653247 0.10493836 -0.02296431 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.70485207
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00134423
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00001816 -0.00000177 0.00005484 0.00025062 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00134423
|
||
18 0.00000177 -0.00001816 0.00025062 -0.00005484 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456841
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03198653
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00007499 0.00000732 -0.00023404 -0.00106947 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03198653
|
||
24 -0.00000732 0.00007499 -0.00106947 0.00023404 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01737865
|
||
26 1.05692263 0.10316558 0.01360505 0.06217003 0.00000000
|
||
27 -0.04613705 0.47267017 0.02780328 -0.00608436 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.17711291
|
||
29 0.47267017 0.04613705 0.00608436 0.02780328 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.47267535 0.04613755 0.00606996 0.02773744 0.00000000
|
||
32 -0.10316558 1.05692263 0.06217003 -0.01360505 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.17711291
|
||
34 -0.04613755 0.47267535 0.02773744 -0.00606996 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.39525363
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03528135
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05425924
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45730251
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41572089
|
||
40 0.06814059 0.00665116 -0.16947545 -0.77443979 0.00000000
|
||
41 -0.00665116 0.06814059 -0.77443979 0.16947545 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.63564056
|
||
43 -0.24814967 -0.02422174 0.61727882 2.82073461 0.00000000
|
||
44 0.02422174 -0.24814967 2.82073461 -0.61727882 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.31493970
|
||
46 0.11903091 0.01161853 -0.33047978 -1.51016969 0.00000000
|
||
47 -0.01161853 0.11903091 -1.51016969 0.33047978 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.32083664
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00208501
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00023190 0.00002264 0.00000358 0.00001634 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00208501
|
||
53 -0.00002264 0.00023190 0.00001634 -0.00000358 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00412477
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04428983
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00094947 -0.00009268 -0.00001512 -0.00006908 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04428983
|
||
59 0.00009268 -0.00094947 -0.00006908 0.00001512 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03516074
|
||
61 0.10008535 0.00976927 -0.24720925 -1.12965431 0.00000000
|
||
62 -0.00436895 0.04475953 -0.50519677 0.11055534 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.41311323
|
||
64 0.04475953 0.00436895 -0.11055534 -0.50519677 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.04482045 0.00437490 -0.11055452 -0.50519304 0.00000000
|
||
67 -0.00976927 0.10008535 -1.12965431 0.24720925 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.41311323
|
||
69 -0.00437490 0.04482045 -0.50519304 0.11055452 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.92329163
|
||
11 12 13 14 15
|
||
1 -2.90689860 0.07120034 0.05009153 0.00000000 0.00000000
|
||
2 -1.32225924 -0.00514614 -0.00542537 0.00000000 0.00000000
|
||
3 6.83761055 -0.05617559 -0.10977164 0.00000000 0.00000000
|
||
4 -0.76551539 -0.11722841 0.02880356 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -2.23688728 -0.11605094
|
||
6 0.00000000 0.00000000 0.00000000 0.11605094 -2.23688728
|
||
7 0.02488314 -0.03081038 -1.89148699 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 8.49374092 0.44065993
|
||
9 0.00000000 0.00000000 0.00000000 -0.44065993 8.49374092
|
||
10 -0.09373917 0.10754035 7.17143287 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -1.62078535 -0.08408723
|
||
12 0.00000000 0.00000000 0.00000000 0.08408723 -1.62078535
|
||
13 -0.01282131 -0.10367372 -1.34521837 0.00000000 0.00000000
|
||
14 -0.06038632 0.00388995 0.00090795 0.00000000 0.00000000
|
||
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27 0.00000000 0.00000000 -0.00000052 0.00000006 0.00000000
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28 0.00000000 0.00000199 0.00000000 0.00000000 0.00459238
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09464484
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40 0.00000000 0.00000000 0.00030571 0.00277557 0.00000000
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41 0.00000000 0.00000000 -0.00277557 0.00030571 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.02854361
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43 0.00000000 0.00000000 -0.00067562 -0.00613393 0.00000000
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44 0.00000000 0.00000000 0.00613393 -0.00067562 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.06496579
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46 0.00000000 0.00000000 0.00017021 0.00154529 0.00000000
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47 0.00000000 0.00000000 -0.00154529 0.00017021 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.01654632
|
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49 0.00000009 0.00004839 0.00000000 0.00000000 0.01692268
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50 -0.00005588 0.00000010 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.00016116 -0.00146318 0.00000000
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52 -0.00000009 -0.00004839 0.00000000 0.00000000 0.01692268
|
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53 0.00000000 0.00000000 0.00146318 -0.00016116 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 -0.02737588
|
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55 -0.00000004 -0.00002292 0.00000000 0.00000000 -0.01329822
|
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56 0.00002647 -0.00000005 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.00007637 0.00069335 0.00000000
|
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58 0.00000004 0.00002292 0.00000000 0.00000000 -0.01329822
|
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59 0.00000000 0.00000000 -0.00069335 0.00007637 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.00762366
|
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61 0.00000000 0.00000000 0.00022393 0.00203303 0.00000000
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62 0.00000000 0.00000000 -0.00090920 0.00010014 0.00000000
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63 -0.00000000 -0.00000008 0.00000000 0.00000000 0.00976014
|
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64 0.00000000 0.00000000 0.00010014 0.00090920 0.00000000
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65 0.00000009 -0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00010034 0.00091101 0.00000000
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67 0.00000000 0.00000000 -0.00203303 0.00022393 0.00000000
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68 0.00000000 0.00000008 0.00000000 0.00000000 0.00976014
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69 0.00000000 0.00000000 -0.00091101 0.00010034 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.02203704
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.20085412
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.09639391
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.03224131
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.09794241
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5 0.00000000 0.00000000 -0.00018508 -0.00263803 0.00000000
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6 0.00000000 0.00000000 -0.00263803 0.00018508 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.02765276
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8 0.00000000 0.00000000 0.00038433 0.00547805 0.00000000
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9 0.00000000 0.00000000 0.00547805 -0.00038433 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.05971901
|
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11 0.00000000 0.00000000 -0.00010434 -0.00148718 0.00000000
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12 0.00000000 0.00000000 -0.00148718 0.00010434 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.01631604
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14 -0.00000008 -0.00004870 0.00000000 0.00000000 -0.01294406
|
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15 -0.00005623 0.00000010 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.00010369 0.00147798 0.00000000
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17 0.00000008 0.00004870 0.00000000 0.00000000 -0.01294406
|
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18 0.00000000 0.00000000 0.00147798 -0.00010369 0.00000000
|
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.03156963
|
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20 0.00000004 0.00002432 0.00000000 0.00000000 0.00199025
|
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21 0.00002808 -0.00000005 0.00000000 0.00000000 0.00000000
|
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22 0.00000000 0.00000000 -0.00005170 -0.00073686 0.00000000
|
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23 -0.00000004 -0.00002432 0.00000000 0.00000000 0.00199025
|
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24 0.00000000 0.00000000 -0.00073686 0.00005170 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02030910
|
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26 0.00000000 0.00000000 -0.00011818 -0.00168454 0.00000000
|
||
27 0.00000000 0.00000000 -0.00075335 0.00005285 0.00000000
|
||
28 0.00000000 0.00000012 0.00000000 0.00000000 -0.00841460
|
||
29 0.00000000 0.00000000 -0.00005285 -0.00075335 0.00000000
|
||
30 0.00000014 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00005302 -0.00075568 0.00000000
|
||
32 0.00000000 0.00000000 -0.00168454 0.00011818 0.00000000
|
||
33 -0.00000000 -0.00000012 0.00000000 0.00000000 -0.00841460
|
||
34 0.00000000 0.00000000 -0.00075568 0.00005302 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.01905114
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.04592435
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.02277607
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00536090
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02594614
|
||
40 0.00000000 0.00000000 0.00000097 0.00001380 0.00000000
|
||
41 0.00000000 0.00000000 0.00001380 -0.00000097 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01250321
|
||
43 0.00000000 0.00000000 -0.00000112 -0.00001594 0.00000000
|
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44 0.00000000 0.00000000 -0.00001594 0.00000112 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.03217638
|
||
46 0.00000000 0.00000000 0.00000079 0.00001122 0.00000000
|
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47 0.00000000 0.00000000 0.00001122 -0.00000079 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00900443
|
||
49 0.00180640 1.05949891 0.00000000 0.00000000 0.61095692
|
||
50 1.22340396 -0.00208585 0.00000000 -0.00000000 0.00000000
|
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51 0.00000000 -0.00000000 0.08562175 1.22040461 0.00000000
|
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52 -0.00180640 -1.05949891 -0.00000000 -0.00000000 0.61095692
|
||
53 -0.00000000 -0.00000000 1.22040461 -0.08562175 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22381608
|
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55 -0.00087610 -0.51385476 -0.00000000 -0.00000000 -0.29573271
|
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56 -0.59334837 0.00101163 -0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.04152639 -0.59189396 0.00000000
|
||
58 0.00087610 0.51385476 0.00000000 0.00000000 -0.29573271
|
||
59 0.00000000 0.00000000 -0.59189396 0.04152639 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59527745
|
||
61 0.00000000 0.00000000 -0.00000002 -0.00000031 0.00000000
|
||
62 0.00000000 0.00000000 -0.00000014 0.00000001 0.00000000
|
||
63 -0.00000000 -0.00000220 0.00000000 0.00000000 -0.00500672
|
||
64 0.00000000 0.00000000 -0.00000001 -0.00000014 0.00000000
|
||
65 -0.00000254 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00000032 -0.00000458 0.00000000
|
||
67 0.00000000 0.00000000 -0.00000031 0.00000002 0.00000000
|
||
68 0.00000000 0.00000220 0.00000000 0.00000000 -0.00500672
|
||
69 0.00000000 0.00000000 -0.00000458 0.00000032 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01177192
|
||
61 62 63 64 65
|
||
1 14.79262288 0.98954760 0.00000000 0.00000000 -1.06446532
|
||
2 -3.34117085 -0.20975302 0.00000000 0.00000000 0.21402478
|
||
3 -9.79417586 -0.65640410 0.00000000 0.00000000 0.72740824
|
||
4 -3.90725703 -0.26752350 0.00000000 0.00000000 0.25179036
|
||
5 0.00000000 0.00000000 -1.36478461 0.11289578 0.00000000
|
||
6 0.00000000 0.00000000 0.11289578 1.36478461 0.00000000
|
||
7 -0.11243870 1.15965922 0.00000000 0.00000000 -0.02596947
|
||
8 0.00000000 0.00000000 9.01551063 -0.74576830 0.00000000
|
||
9 0.00000000 0.00000000 -0.74576830 -9.01551063 -0.00000000
|
||
10 0.79070751 -7.74656277 0.00000000 0.00000000 0.10482691
|
||
11 0.00000000 0.00000000 -0.66726823 0.05519682 0.00000000
|
||
12 0.00000000 0.00000000 0.05519682 0.66726823 0.00000000
|
||
13 -0.05359136 0.56344214 0.00000000 0.00000000 -0.03240395
|
||
14 -0.58644274 -0.04664888 0.00000000 0.00000000 0.04730924
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00008323 0.00000688 0.00000000
|
||
17 -0.58644274 -0.04664888 0.00000000 0.00000000 0.04730924
|
||
18 0.00000000 0.00000000 0.00000688 0.00008323 0.00000000
|
||
19 -0.58786095 -0.04219597 0.00000000 0.00000000 0.06222326
|
||
20 0.97054761 0.06767031 0.00000000 0.00000000 -0.06770314
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00006694 -0.00000554 0.00000000
|
||
23 0.97054761 0.06767031 0.00000000 0.00000000 -0.06770314
|
||
24 0.00000000 0.00000000 -0.00000554 -0.00006694 0.00000000
|
||
25 0.97163738 0.06409049 0.00000000 0.00000000 -0.08243284
|
||
26 0.00000000 0.00000000 -5.05472416 0.41812973 0.00000000
|
||
27 0.00000000 0.00000000 0.18699330 2.26054137 0.00000000
|
||
28 -0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
|
||
29 0.00000000 0.00000000 -2.26054137 0.18699330 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -2.26052985 0.18699235 0.00000000
|
||
32 0.00000000 0.00000000 0.41812973 5.05472416 0.00000000
|
||
33 -0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
|
||
34 0.00000000 0.00000000 0.18699235 2.26052985 0.00000000
|
||
35 -0.44916824 4.35401382 0.00000000 0.00000000 -0.04674470
|
||
36 1.27116383 1.19457071 -0.00000000 -0.00000000 14.66700546
|
||
37 -0.31353330 -0.27989714 0.00000000 0.00000000 -3.30302257
|
||
38 -0.81346396 -0.73198194 0.00000000 0.00000000 -9.69394758
|
||
39 -0.36812699 -0.35641737 0.00000000 0.00000000 -3.87305480
|
||
40 0.00000000 0.00000000 -0.11062455 0.00915093 0.00000000
|
||
41 0.00000000 0.00000000 0.00915093 0.11062455 0.00000000
|
||
42 0.01425530 -0.58844268 0.00000000 0.00000000 0.18211484
|
||
43 0.00000000 0.00000000 0.76994807 -0.06369055 0.00000000
|
||
44 0.00000000 0.00000000 -0.06369055 -0.76994807 0.00000000
|
||
45 -0.01804133 4.17123630 0.00000000 0.00000000 -1.27565938
|
||
46 0.00000000 0.00000000 -0.05337203 0.00441497 0.00000000
|
||
47 0.00000000 0.00000000 0.00441497 0.05337203 0.00000000
|
||
48 0.02713508 -0.27871629 0.00000000 0.00000000 0.08504161
|
||
49 -0.04621952 -0.05415217 0.00000000 0.00000000 -0.58374787
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00107874 -0.00008923 0.00000000
|
||
52 -0.04621952 -0.05415217 0.00000000 0.00000000 -0.58374787
|
||
53 0.00000000 0.00000000 -0.00008923 -0.00107874 0.00000000
|
||
54 -0.02990093 -0.04162441 0.00000000 0.00000000 -0.58774566
|
||
55 0.08464154 0.07373478 0.00000000 0.00000000 0.95303470
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00085705 0.00007090 0.00000000
|
||
58 0.08464154 0.07373478 0.00000000 0.00000000 0.95303470
|
||
59 0.00000000 0.00000000 0.00007090 0.00085705 0.00000000
|
||
60 0.06903182 0.06357406 0.00000000 0.00000000 0.95659983
|
||
61 0.00000000 0.00000000 -0.43615239 0.03607878 0.00000000
|
||
62 0.00000000 0.00000000 0.01613492 0.19505328 0.00000000
|
||
63 -0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
|
||
64 0.00000000 0.00000000 -0.19505328 0.01613492 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.19490738 0.01612285 0.00000000
|
||
67 0.00000000 0.00000000 0.03607878 0.43615239 0.00000000
|
||
68 -0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
|
||
69 0.00000000 0.00000000 0.01612285 0.19490738 0.00000000
|
||
70 -0.00305693 -2.37172534 0.00000000 0.00000000 0.72394836
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -0.89446296 -55.48428565 52.87146807
|
||
2 0.00000000 0.00000000 0.15392394 26.90233645 -25.60243090
|
||
3 0.00000000 0.00000000 0.71001286 32.68454602 -31.24017713
|
||
4 0.00000000 0.00000000 0.16291259 15.63964673 -14.78821326
|
||
5 0.01734970 0.13270837 0.00000000 0.00000000 0.00000000
|
||
6 -0.13270837 0.01734970 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.79646549 0.01478215 0.07350571
|
||
8 -0.11026583 -0.84342671 0.00000000 0.00000000 0.00000000
|
||
9 0.84342671 -0.11026583 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 4.90149194 -0.05256401 -0.27243817
|
||
11 0.00862418 0.06596662 0.00000000 0.00000000 0.00000000
|
||
12 -0.06596662 0.00862418 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.40785503 0.03426291 0.07785273
|
||
14 0.00000000 0.00000000 0.03624508 -3.59591553 3.42537663
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00013370 -0.00102270 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.03624508 -3.59591553 3.42537663
|
||
18 0.00102270 -0.00013370 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.05418910 -3.60237966 3.41544426
|
||
20 0.00000000 0.00000000 -0.07094400 -3.35507691 3.20053873
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00010826 0.00082810 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.07094400 -3.35507691 3.20053873
|
||
24 -0.00082810 0.00010826 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.08633339 -3.34238020 3.21908132
|
||
26 0.06127508 0.46869499 0.00000000 0.00000000 0.00000000
|
||
27 -0.20960677 0.02740305 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -1.20734002 0.00731597 0.05142026
|
||
29 0.02740305 0.20960677 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.02742184 0.20975048 0.00000000 0.00000000 0.00000000
|
||
32 -0.46869499 0.06127508 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -1.20734002 0.00731597 0.05142026
|
||
34 -0.20975048 0.02742184 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.70235812 0.01815413 0.11768102
|
||
36 0.00000000 0.00000000 1.76724115 -52.52245878 -55.81821958
|
||
37 0.00000000 0.00000000 -0.34985364 25.46743411 27.03056521
|
||
38 0.00000000 0.00000000 -1.27017076 30.93391234 32.97517845
|
||
39 0.00000000 0.00000000 -0.40680060 14.81118888 15.61913196
|
||
40 -0.17543423 -1.34190186 0.00000000 0.00000000 0.00000000
|
||
41 1.34190186 -0.17543423 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.24972411 -0.01877117 0.07259345
|
||
43 1.16657489 8.92316735 0.00000000 0.00000000 0.00000000
|
||
44 -8.92316735 1.16657489 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.03994854 0.06734567 -0.26918930
|
||
46 -0.08631003 -0.66018811 0.00000000 0.00000000 0.00000000
|
||
47 0.66018811 -0.08631003 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.62862521 -0.03846150 0.07587272
|
||
49 0.00000000 0.00000000 -0.07455499 -3.40382587 -3.61613836
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00001379 -0.00010549 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.07455499 -3.40382587 -3.61613836
|
||
53 0.00010549 -0.00001379 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.08830301 -3.41083218 -3.60656255
|
||
55 0.00000000 0.00000000 0.12679103 -3.17544825 -3.37836463
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00001103 0.00008433 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.12679103 -3.17544825 -3.37836463
|
||
59 -0.00008433 0.00001103 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.13854496 -3.16174977 -3.39619499
|
||
61 -0.65436429 -5.00525268 0.00000000 0.00000000 0.00000000
|
||
62 2.23841705 -0.29264061 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.00075723 -0.01010806 0.05094921
|
||
64 -0.29264061 -2.23841705 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.29264250 -2.23843149 0.00000000 0.00000000 0.00000000
|
||
67 5.00525268 -0.65436429 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.00075723 -0.01010806 0.05094921
|
||
69 2.23843149 -0.29264250 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.47583871 -0.02454596 0.11652868
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.00473469 -0.72204999 -0.11834556 -0.04555565 -0.03293245
|
||
2 -0.00017505 -0.02026655 0.00788453 0.35212172 -0.09735654
|
||
3 -0.00322170 0.77452955 -0.04618634 -2.88062851 0.91487387
|
||
4 0.00066215 -0.86878746 -0.08540851 1.77489607 -0.61033306
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00004021 -0.00018612 0.05998307 0.01353691 0.45492122
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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|
||
10 0.01804133 4.17123630 0.00000000 0.00000000 -1.27565938
|
||
11 0.00000000 0.00000000 -0.00783230 -0.05297849 0.00000000
|
||
12 0.00000000 0.00000000 0.05297849 -0.00783230 0.00000000
|
||
13 -0.02713508 -0.27871629 0.00000000 0.00000000 0.08504161
|
||
14 -0.04621952 0.05415217 0.00000000 0.00000000 0.58374787
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00015830 -0.00107078 0.00000000
|
||
17 -0.04621952 0.05415217 0.00000000 0.00000000 0.58374787
|
||
18 0.00000000 0.00000000 0.00107078 -0.00015830 0.00000000
|
||
19 -0.02990093 0.04162441 0.00000000 0.00000000 0.58774566
|
||
20 0.08464154 -0.07373478 0.00000000 0.00000000 -0.95303470
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00012577 0.00085073 0.00000000
|
||
23 0.08464154 -0.07373478 0.00000000 0.00000000 -0.95303470
|
||
24 0.00000000 0.00000000 -0.00085073 0.00012577 0.00000000
|
||
25 0.06903182 -0.06357406 0.00000000 0.00000000 -0.95659983
|
||
26 0.00000000 0.00000000 -0.06400498 -0.43293643 0.00000000
|
||
27 0.00000000 0.00000000 0.19361506 -0.02862390 0.00000000
|
||
28 0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
|
||
29 0.00000000 0.00000000 -0.02862390 -0.19361506 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.02860248 -0.19347023 0.00000000
|
||
32 0.00000000 0.00000000 0.43293643 -0.06400498 0.00000000
|
||
33 0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
|
||
34 0.00000000 0.00000000 0.19347023 -0.02860248 0.00000000
|
||
35 0.00305693 -2.37172534 0.00000000 0.00000000 0.72394836
|
||
36 14.79262288 -0.98954760 0.00000000 0.00000000 1.06446532
|
||
37 -3.34117085 0.20975302 0.00000000 0.00000000 -0.21402478
|
||
38 -9.79417586 0.65640410 0.00000000 0.00000000 -0.72740824
|
||
39 -3.90725703 0.26752350 0.00000000 0.00000000 -0.25179036
|
||
40 0.00000000 0.00000000 -0.20028093 -1.35472139 0.00000000
|
||
41 0.00000000 0.00000000 1.35472139 -0.20028093 0.00000000
|
||
42 0.11243870 1.15965922 0.00000000 0.00000000 -0.02596947
|
||
43 0.00000000 0.00000000 1.32301816 8.94903487 0.00000000
|
||
44 0.00000000 0.00000000 -8.94903487 1.32301816 -0.00000000
|
||
45 -0.79070751 -7.74656277 0.00000000 0.00000000 0.10482691
|
||
46 0.00000000 0.00000000 -0.09792102 -0.66234814 0.00000000
|
||
47 0.00000000 0.00000000 0.66234814 -0.09792102 0.00000000
|
||
48 0.05359136 0.56344214 0.00000000 0.00000000 -0.03240395
|
||
49 -0.58644274 0.04664888 0.00000000 0.00000000 -0.04730924
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00001221 0.00008262 0.00000000
|
||
52 -0.58644274 0.04664888 0.00000000 0.00000000 -0.04730924
|
||
53 0.00000000 0.00000000 -0.00008262 0.00001221 0.00000000
|
||
54 -0.58786095 0.04219597 0.00000000 0.00000000 -0.06222326
|
||
55 0.97054761 -0.06767031 0.00000000 0.00000000 0.06770314
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000982 -0.00006644 0.00000000
|
||
58 0.97054761 -0.06767031 0.00000000 0.00000000 0.06770314
|
||
59 0.00000000 0.00000000 0.00006644 -0.00000982 0.00000000
|
||
60 0.97163738 -0.06409049 0.00000000 0.00000000 0.08243284
|
||
61 0.00000000 0.00000000 -0.74177627 -5.01745321 0.00000000
|
||
62 0.00000000 0.00000000 2.24387329 -0.33173243 0.00000000
|
||
63 0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
|
||
64 0.00000000 0.00000000 -0.33173243 -2.24387329 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.33173074 -2.24386186 0.00000000
|
||
67 0.00000000 0.00000000 5.01745321 -0.74177627 0.00000000
|
||
68 0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
|
||
69 0.00000000 0.00000000 2.24386186 -0.33173074 0.00000000
|
||
70 0.44916824 4.35401382 0.00000000 0.00000000 -0.04674470
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.76724115 -52.52245879 55.81821958
|
||
2 0.00000000 0.00000000 0.34985364 25.46743411 -27.03056521
|
||
3 0.00000000 0.00000000 1.27017076 30.93391234 -32.97517845
|
||
4 0.00000000 0.00000000 0.40680060 14.81118888 -15.61913196
|
||
5 1.34944034 0.10241358 0.00000000 0.00000000 0.00000000
|
||
6 -0.10241358 1.34944034 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.24972411 0.01877117 0.07259345
|
||
8 -8.97329554 -0.68101364 0.00000000 0.00000000 0.00000000
|
||
9 0.68101364 -8.97329554 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.03994854 -0.06734567 -0.26918930
|
||
11 0.66389689 0.05038537 0.00000000 0.00000000 0.00000000
|
||
12 -0.05038537 0.66389689 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.62862521 0.03846150 0.07587272
|
||
14 0.00000000 0.00000000 0.07455499 -3.40382587 3.61613836
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00010608 -0.00000805 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.07455499 -3.40382587 3.61613836
|
||
18 0.00000805 -0.00010608 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.08830301 -3.41083218 3.60656255
|
||
20 0.00000000 0.00000000 -0.12679103 -3.17544826 3.37836463
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00008481 0.00000644 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.12679103 -3.17544826 3.37836463
|
||
24 -0.00000644 0.00008481 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.13854496 -3.16174977 3.39619499
|
||
26 5.03337098 0.38199949 0.00000000 0.00000000 0.00000000
|
||
27 -0.17083536 2.25099193 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.00075723 0.01010806 0.05094921
|
||
29 2.25099193 0.17083536 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.25100646 0.17083647 0.00000000 0.00000000 0.00000000
|
||
32 -0.38199949 5.03337098 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.00075723 0.01010806 0.05094921
|
||
34 -0.17083647 2.25100646 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.47583871 0.02454596 0.11652868
|
||
36 0.00000000 0.00000000 0.89446296 -55.48428564 -52.87146807
|
||
37 0.00000000 0.00000000 -0.15392394 26.90233644 25.60243090
|
||
38 0.00000000 0.00000000 -0.71001286 32.68454602 31.24017713
|
||
39 0.00000000 0.00000000 -0.16291259 15.63964673 14.78821326
|
||
40 -0.13345389 -0.01012827 0.00000000 0.00000000 0.00000000
|
||
41 0.01012827 -0.13345389 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.79646549 -0.01478215 0.07350571
|
||
43 0.84816488 0.06437009 0.00000000 0.00000000 0.00000000
|
||
44 -0.06437009 0.84816488 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 4.90149194 0.05256401 -0.27243817
|
||
46 -0.06633720 -0.00503455 0.00000000 0.00000000 0.00000000
|
||
47 0.00503455 -0.06633720 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.40785503 -0.03426291 0.07785273
|
||
49 0.00000000 0.00000000 -0.03624508 -3.59591553 -3.42537663
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00102845 -0.00007805 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.03624508 -3.59591553 -3.42537663
|
||
53 0.00007805 -0.00102845 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.05418910 -3.60237966 -3.41544426
|
||
55 0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00083275 0.00006320 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873
|
||
59 -0.00006320 0.00083275 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.08633339 -3.34238020 -3.21908132
|
||
61 -0.47132801 -0.03577067 0.00000000 0.00000000 0.00000000
|
||
62 0.01599713 -0.21078429 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026
|
||
64 -0.21078429 -0.01599713 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.21092881 -0.01600810 0.00000000 0.00000000 0.00000000
|
||
67 0.03577067 -0.47132801 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026
|
||
69 0.01600810 -0.21092881 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -2.70235812 -0.01815413 0.11768102
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993707
|
||
2 0.04607793
|
||
3 0.24613559
|
||
4 0.35124755
|
||
5 0.47121947
|
||
6 0.47797374
|
||
7 0.47797374
|
||
8 0.54501773
|
||
9 0.54501773
|
||
10 0.58941467
|
||
11 1.12864805
|
||
12 1.22291169
|
||
13 1.79638246
|
||
14 1.82472387
|
||
15 1.82472387
|
||
16 1.89528536
|
||
17 1.89528536
|
||
18 1.95641874
|
||
19 2.06813424
|
||
20 2.06813424
|
||
21 2.06816367
|
||
22 2.06816367
|
||
23 2.07502391
|
||
24 2.11291439
|
||
25 2.11291439
|
||
26 2.11292593
|
||
27 2.11292593
|
||
28 2.11877090
|
||
29 3.05729370
|
||
30 3.13524408
|
||
31 4.39746321
|
||
32 4.42960640
|
||
33 4.42960640
|
||
34 4.48030319
|
||
35 4.48030319
|
||
36 4.55388785
|
||
37 6.05499430
|
||
38 6.05499430
|
||
39 6.05499545
|
||
40 6.05499545
|
||
41 6.05499584
|
||
42 6.05499584
|
||
43 6.05511101
|
||
44 6.08669532
|
||
45 6.08669532
|
||
46 6.08669562
|
||
47 6.08669562
|
||
48 6.08669603
|
||
49 6.08669603
|
||
50 6.08680813
|
||
51 8.12082873
|
||
52 8.12082873
|
||
53 8.12083212
|
||
54 8.12083212
|
||
55 8.12263599
|
||
56 8.16496819
|
||
57 8.16496819
|
||
58 8.16497040
|
||
59 8.16497040
|
||
60 8.16678858
|
||
61 9.64015522
|
||
62 9.68938614
|
||
63 9.69984185
|
||
64 9.69984185
|
||
65 9.70256586
|
||
66 9.74358317
|
||
67 9.74358317
|
||
68 9.77566733
|
||
69 22.32924836
|
||
70 22.54942608
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993707
|
||
2 0.04607793
|
||
3 0.24613559
|
||
4 0.35124755
|
||
5 0.47121947
|
||
6 0.47797374
|
||
7 0.47797374
|
||
8 0.54501773
|
||
9 0.54501773
|
||
10 0.58941467
|
||
11 1.12864805
|
||
12 1.22291169
|
||
13 1.79638246
|
||
14 1.82472387
|
||
15 1.82472387
|
||
16 1.89528536
|
||
17 1.89528536
|
||
18 1.95641874
|
||
19 2.06813424
|
||
20 2.06813424
|
||
21 2.06816367
|
||
22 2.06816367
|
||
23 2.07502391
|
||
24 2.11291439
|
||
25 2.11291439
|
||
26 2.11292593
|
||
27 2.11292593
|
||
28 2.11877090
|
||
29 3.05729370
|
||
30 3.13524408
|
||
31 4.39746321
|
||
32 4.42960640
|
||
33 4.42960640
|
||
34 4.48030319
|
||
35 4.48030319
|
||
36 4.55388785
|
||
37 6.05499430
|
||
38 6.05499430
|
||
39 6.05499545
|
||
40 6.05499545
|
||
41 6.05499584
|
||
42 6.05499584
|
||
43 6.05511101
|
||
44 6.08669532
|
||
45 6.08669532
|
||
46 6.08669562
|
||
47 6.08669562
|
||
48 6.08669603
|
||
49 6.08669603
|
||
50 6.08680813
|
||
51 8.12082873
|
||
52 8.12082873
|
||
53 8.12083212
|
||
54 8.12083212
|
||
55 8.12263599
|
||
56 8.16496819
|
||
57 8.16496819
|
||
58 8.16497040
|
||
59 8.16497040
|
||
60 8.16678858
|
||
61 9.64015522
|
||
62 9.68938614
|
||
63 9.69984185
|
||
64 9.69984185
|
||
65 9.70256586
|
||
66 9.74358317
|
||
67 9.74358317
|
||
68 9.77566733
|
||
69 22.32924836
|
||
70 22.54942608
|
||
|
||
Total CPU time for UHF = 1.449 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.841 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 | 0.547541 | 14.899355 |
|
||
| 2 | 0.547688 | 14.903346 |
|
||
| 3 | 0.789967 | 21.496108 |
|
||
| 4 | 0.790089 | 21.499406 |
|
||
| 5 | 0.855692 | 23.284554 |
|
||
| 6 | 0.856500 | 23.306565 |
|
||
| 7 | 1.004113 | 27.323298 |
|
||
| 8 | 1.012521 | 27.552086 |
|
||
| 9 | 1.035276 | 28.171284 |
|
||
| 10 | 1.035276 | 28.171284 |
|
||
| 11 | 1.040462 | 28.312413 |
|
||
| 12 | 1.040462 | 28.312413 |
|
||
| 13 | 1.048469 | 28.530293 |
|
||
| 14 | 1.048469 | 28.530293 |
|
||
| 15 | 1.048759 | 28.538195 |
|
||
| 16 | 1.048759 | 28.538195 |
|
||
| 17 | 1.112914 | 30.283936 |
|
||
| 18 | 1.114191 | 30.318689 |
|
||
| 19 | 1.705224 | 46.401503 |
|
||
| 20 | 1.705353 | 46.405011 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.603981 -13.603981| 0.016985 0.016985| 0.964187 0.964187| -13.587604 -13.587604|
|
||
| 2| 1.253844 1.253844| -0.745168 -0.745168| 0.982589 0.982589| 0.521650 0.521650|
|
||
| 3| 6.697690 6.697690| -0.189868 -0.189868| 0.993209 0.993209| 6.509112 6.509112|
|
||
| 4| 9.557933 9.557933| -0.928375 -0.928375| 0.970948 0.970948| 8.656529 8.656529|
|
||
| 5| 12.822535 12.822535| -0.376779 -0.376779| 0.986655 0.986655| 12.450784 12.450784|
|
||
| 6| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682|
|
||
| 7| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682|
|
||
| 8| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330|
|
||
| 9| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330|
|
||
| 10| 16.038790 16.038790| -0.654094 -0.654094| 0.703723 0.703723| 15.578489 15.578489|
|
||
| 11| 30.712078 30.712078| -0.521038 -0.521038| 0.765991 0.765991| 30.312967 30.312967|
|
||
| 12| 33.277122 33.277122| -0.531896 -0.531896| 0.550921 0.550921| 32.984090 32.984090|
|
||
| 13| 48.882056 48.882056| -0.765595 -0.765595| 0.929213 0.929213| 48.170656 48.170656|
|
||
| 14| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467|
|
||
| 15| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467|
|
||
| 16| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707|
|
||
| 17| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707|
|
||
| 18| 53.236866 53.236866| -1.085674 -1.085674| 0.730852 0.730852| 52.443399 52.443399|
|
||
| 19| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760|
|
||
| 20| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760|
|
||
| 21| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842|
|
||
| 22| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842|
|
||
| 23| 56.464277 56.464277| -0.582812 -0.582812| 0.911731 0.911731| 55.932909 55.932909|
|
||
| 24| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993|
|
||
| 25| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993|
|
||
| 26| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619|
|
||
| 27| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619|
|
||
| 28| 57.654693 57.654693| -0.689540 -0.689540| 0.895368 0.895368| 57.037301 57.037301|
|
||
| 29| 83.193199 83.193199| -0.123533 -0.123533| 0.360250 0.360250| 83.148696 83.148696|
|
||
| 30| 85.314337 85.314337| 0.426232 0.426232| 0.625980 0.625980| 85.581150 85.581150|
|
||
| 31| 119.661069 119.661069| -0.592385 -0.592385| 0.878564 0.878564| 119.140621 119.140621|
|
||
| 32| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340|
|
||
| 33| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340|
|
||
| 34| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480|
|
||
| 35| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480|
|
||
| 36| 123.917600 123.917600| -0.820189 -0.820189| 0.896824 0.896824| 123.182035 123.182035|
|
||
| 37| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900|
|
||
| 38| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900|
|
||
| 39| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510|
|
||
| 40| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510|
|
||
| 41| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286|
|
||
| 42| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286|
|
||
| 43| 164.767963 164.767963| -0.766244 -0.766244| 0.959502 0.959502| 164.032751 164.032751|
|
||
| 44| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404|
|
||
| 45| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404|
|
||
| 46| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949|
|
||
| 47| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949|
|
||
| 48| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008|
|
||
| 49| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008|
|
||
| 50| 165.630486 165.630486| -0.804606 -0.804606| 0.957034 0.957034| 164.860451 164.860451|
|
||
| 51| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762|
|
||
| 52| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762|
|
||
| 53| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897|
|
||
| 54| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897|
|
||
| 55| 221.028183 221.028183| -2.229928 -2.229928| 0.861944 0.861944| 219.106111 219.106111|
|
||
| 56| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409|
|
||
| 57| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409|
|
||
| 58| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010|
|
||
| 59| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010|
|
||
| 60| 222.229637 222.229637| -2.325959 -2.325959| 0.854341 0.854341| 220.242476 220.242476|
|
||
| 61| 262.321985 262.321985| -2.693105 -2.693105| 0.738606 0.738606| 260.332840 260.332840|
|
||
| 62| 263.661627 263.661627| -1.677247 -1.677247| 0.929604 0.929604| 262.102451 262.102451|
|
||
| 63| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575|
|
||
| 64| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575|
|
||
| 65| 264.020265 264.020265| -2.887950 -2.887950| 0.877170 0.877170| 261.487041 261.487041|
|
||
| 66| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228|
|
||
| 67| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228|
|
||
| 68| 266.009457 266.009457| -1.850667 -1.850667| 0.919265 0.919265| 264.308204 264.308204|
|
||
| 69| 607.609797 607.609797| -0.894827 -0.894827| 0.970001 0.970001| 606.741813 606.741813|
|
||
| 70| 613.601138 613.601138| -1.144491 -1.144491| 0.949859 0.949859| 612.514033 612.514033|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.587604 eV
|
||
UG0W0 LUMO energy: 0.521650 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109254 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028245 au
|
||
RPA@UG0W0 correlation energy: -0.028329 au
|
||
GM@UG0W0 total energy : -1.054083 au
|
||
GM@UG0W0 correlation energy: -0.054167 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.364311 | 9.913401 |
|
||
| 2 | 0.364436 | 9.916796 |
|
||
| 3 | 0.481908 | 13.113385 |
|
||
| 4 | 0.482789 | 13.137359 |
|
||
| 5 | 0.579806 | 15.777328 |
|
||
| 6 | 0.589801 | 16.049306 |
|
||
| 7 | 0.605681 | 16.481418 |
|
||
| 8 | 0.605681 | 16.481418 |
|
||
| 9 | 0.611639 | 16.643536 |
|
||
| 10 | 0.611639 | 16.643536 |
|
||
| 11 | 0.710787 | 19.341491 |
|
||
| 12 | 0.712215 | 19.380356 |
|
||
| 13 | 0.878073 | 23.893571 |
|
||
| 14 | 0.878073 | 23.893571 |
|
||
| 15 | 0.878118 | 23.894810 |
|
||
| 16 | 0.878118 | 23.894810 |
|
||
| 17 | 0.889283 | 24.198619 |
|
||
| 18 | 0.890145 | 24.222075 |
|
||
| 19 | 1.246389 | 33.915972 |
|
||
| 20 | 1.246406 | 33.916430 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.399478 0.159583 0.038772
|
||
3 -0.000000 -0.000000 0.192246 0.036958 0.011874
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 0.000000 -1.206440 1.455499 0.562605
|
||
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 0.690534 -1.143018 0.000000 1.783326 0.727167
|
||
10 -1.143018 -0.690534 -0.000000 1.783326 0.727167
|
||
11 -0.000000 -0.000000 -0.417828 0.174580 0.082726
|
||
12 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.003868 -0.015724 0.000000 0.000262 0.000153
|
||
14 -0.015724 -0.003868 0.000000 0.000262 0.000153
|
||
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 -0.084158 0.007083 0.004203
|
||
19 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 0.000000 0.008095 0.000066 0.000054
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 9.913401 eV f = 0.0000 <S**2> = 0.2604
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697686
|
||
1A -> 3A = -0.101993
|
||
1B -> 2B = -0.697686
|
||
1B -> 3B = 0.101993
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 9.916796 eV f = 0.0388 <S**2> = 0.2729
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.698238
|
||
1B -> 2B = -0.698238
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.113385 eV f = 0.0119 <S**2> = 0.9594
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.696051
|
||
1B -> 3B = 0.696051
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.137359 eV f = 0.0000 <S**2> = 0.9594
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.695149
|
||
1B -> 3B = 0.695149
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.777328 eV f = 0.5626 <S**2> = 0.9100
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.473756
|
||
1A -> 5A = -0.479196
|
||
1A -> 10A = -0.194735
|
||
1B -> 4B = 0.473756
|
||
1B -> 5B = 0.479196
|
||
1B -> 10B = -0.194735
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.049306 eV f = 0.0000 <S**2> = 0.9017
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.489492
|
||
1A -> 5A = 0.465998
|
||
1A -> 10A = 0.193605
|
||
1B -> 4B = 0.489492
|
||
1B -> 5B = 0.465998
|
||
1B -> 10B = -0.193605
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.481418 eV f = 0.0000 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.705319
|
||
1B -> 7B = -0.704895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.481418 eV f = 0.0000 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.705319
|
||
1B -> 6B = -0.704895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.643536 eV f = 0.7272 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.421549
|
||
1A -> 7A = 0.565295
|
||
1B -> 6B = 0.573546
|
||
1B -> 7B = -0.410253
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.643536 eV f = 0.7272 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.565295
|
||
1A -> 7A = 0.421549
|
||
1B -> 6B = 0.410253
|
||
1B -> 7B = 0.573546
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.341491 eV f = 0.0827 <S**2> = 0.8857
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.521410
|
||
1A -> 5A = -0.455844
|
||
1A -> 10A = -0.137542
|
||
1B -> 4B = -0.521410
|
||
1B -> 5B = 0.455844
|
||
1B -> 10B = -0.137542
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.380356 eV f = 0.0000 <S**2> = 0.8868
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.506926
|
||
1A -> 5A = -0.469273
|
||
1A -> 10A = -0.146250
|
||
1B -> 4B = 0.506926
|
||
1B -> 5B = -0.469273
|
||
1B -> 10B = 0.146250
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.893571 eV f = 0.0002 <S**2> = 1.0007
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.633325
|
||
1A -> 9A = 0.311147
|
||
1B -> 8B = 0.228760
|
||
1B -> 9B = -0.667519
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.893571 eV f = 0.0002 <S**2> = 1.0007
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.311147
|
||
1A -> 9A = -0.633325
|
||
1B -> 8B = -0.667519
|
||
1B -> 9B = -0.228760
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 23.894810 eV f = 0.0000 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.638072
|
||
1A -> 9A = -0.302008
|
||
1B -> 8B = 0.219094
|
||
1B -> 9B = -0.671076
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 23.894810 eV f = 0.0000 <S**2> = 0.9989
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.302008
|
||
1A -> 9A = -0.638072
|
||
1B -> 8B = 0.671076
|
||
1B -> 9B = 0.219094
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.198619 eV f = 0.0000 <S**2> = 1.0065
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.238211
|
||
1A -> 10A = -0.662643
|
||
1B -> 5B = 0.238211
|
||
1B -> 10B = 0.662643
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.222075 eV f = 0.0042 <S**2> = 0.9852
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.233584
|
||
1A -> 10A = -0.664236
|
||
1B -> 5B = -0.233584
|
||
1B -> 10B = -0.664236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.915972 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704682
|
||
1B -> 11B = 0.704682
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.916430 eV f = 0.0001 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704662
|
||
1B -> 11B = 0.704662
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.154875
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9999158966
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.471 seconds
|
||
|
||
Total CPU time for QuAcK = 17.569 seconds
|
||
|