2682 lines
195 KiB
Plaintext
2682 lines
195 KiB
Plaintext
210 significant shell pairs computed in 0.000107 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.428134 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 2
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Number of spin-down electron 0
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 5.1967468450
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------------------
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Nuclear repulsion energy = 0.1924280766
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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
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
||
|
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------------------
|
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Number of basis functions 70
|
||
------------------
|
||
|
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Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.056 seconds
|
||
|
||
|
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Lowdin orthogonalization
|
||
|
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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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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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||
| 1 | -0.9883515214 | -0.6285625585 | 1.000000 |
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||
| 2 | -0.9973700206 | -0.6288215761 | 0.020063 |
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||
| 3 | -0.9984541963 | -0.6285393046 | 0.008047 |
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||
| 4 | -0.9986017620 | -0.6284114254 | 0.003188 |
|
||
| 5 | -0.9986229263 | -0.6283619113 | 0.001257 |
|
||
| 6 | -0.9986260361 | -0.6283428496 | 0.000495 |
|
||
| 7 | -0.9986264996 | -0.6283354442 | 0.000195 |
|
||
| 8 | -0.9986265695 | -0.6283325492 | 0.000077 |
|
||
| 9 | -0.9986265802 | -0.6283314141 | 0.000030 |
|
||
| 10 | -0.9986265819 | -0.6283309686 | 0.000012 |
|
||
| 11 | -0.9986265821 | -0.6283307937 | 0.000005 |
|
||
| 12 | -0.9986265822 | -0.6283307250 | 0.000002 |
|
||
| 13 | -0.9986265822 | -0.6283306981 | 0.000001 |
|
||
| 14 | -0.9986265822 | -0.6283306875 | 0.000000 |
|
||
| 15 | -0.9986265822 | -0.6283306834 | 0.000000 |
|
||
| 16 | -0.9986265822 | -0.6283306817 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.3816085694 au
|
||
One-electron a energy: -1.3816085694 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0086992887 au
|
||
Kinetic a energy: 1.0086992887 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.3903078580 au
|
||
Potential a energy: -2.3903078580 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1905539106 au
|
||
Two-electron aa energy: 0.1905539106 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8188845923 au
|
||
Hartree aa energy: 0.8188845923 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6283306817 au
|
||
Exchange a energy: -0.6283306817 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1910546588 au
|
||
Nuclear repulsion: 0.1924280766 au
|
||
UHF energy: -0.9986265822 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.105646 eV
|
||
UHF LUMO a energy: 6.595903 eV
|
||
UHF HOMOa-LUMOa gap: 19.701549 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.687684 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 0.000000 -0.000001 0.000001
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69739685 -0.73502455 0.03121225 -0.08566148 -0.14283471
|
||
2 -0.00424409 0.00274938 0.17734692 -0.17834623 -0.06628762
|
||
3 -0.00460794 0.00330816 -1.85641951 1.92281880 0.36521819
|
||
4 -0.01274593 -0.00950835 1.29022755 -1.69400763 -0.13654734
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00030493 -0.00016745 -0.03444281 0.01924976 0.44203342
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00022417 0.00164876 0.13140079 -0.06061232 -1.59786291
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00272855 0.00242043 -0.07027521 0.04050651 0.95317642
|
||
14 0.00053005 -0.00046600 0.01581499 -0.01835016 -0.00063653
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00053005 -0.00046600 0.01581499 -0.01835016 -0.00063653
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00038717 -0.00054739 0.01978248 -0.01459023 -0.00634383
|
||
20 -0.00003209 -0.00092775 0.20598335 -0.19329930 -0.05588624
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00003209 -0.00092775 0.20598335 -0.19329930 -0.05588624
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00100166 -0.00010827 0.18822309 -0.20929062 -0.02546841
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00006108 -0.00025122 -0.02186298 0.01295946 0.28556930
|
||
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 0.00006108 -0.00025122 -0.02186298 0.01295946 0.28556930
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00031124 -0.00041901 -0.05090788 0.02698824 0.64163209
|
||
36 0.69739644 0.73502500 0.03121220 0.08566148 -0.14283466
|
||
37 -0.00424408 -0.00274937 0.17734674 0.17834641 -0.06628770
|
||
38 -0.00460797 -0.00330816 -1.85641749 -1.92282074 0.36521882
|
||
39 -0.01274593 0.00950829 1.29022577 1.69400897 -0.13654782
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00030491 -0.00016740 0.03444277 0.01924969 -0.44203338
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00022410 0.00164860 -0.13140067 -0.06061207 1.59786274
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00272846 0.00242056 0.07027514 0.04050636 -0.95317631
|
||
49 0.00053005 0.00046600 0.01581497 0.01835018 -0.00063653
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00053005 0.00046600 0.01581497 0.01835018 -0.00063653
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00038717 0.00054739 0.01978246 0.01459025 -0.00634384
|
||
55 -0.00003209 0.00092775 0.20598315 0.19329951 -0.05588631
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00003209 0.00092775 0.20598315 0.19329951 -0.05588631
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00100167 0.00010827 0.18822287 0.20929082 -0.02546848
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00006107 -0.00025119 0.02186295 0.01295941 -0.28556927
|
||
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 -0.00006107 -0.00025119 0.02186295 0.01295941 -0.28556927
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00031121 -0.00041895 0.05090783 0.02698813 -0.64163202
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.09902013
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.10935787
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.74959298
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.66979934
|
||
5 -0.52756034 -0.04751347 0.05744320 0.49729765 0.00000000
|
||
6 -0.04751347 0.52756034 0.49729765 -0.05744320 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.51895624
|
||
8 1.90600340 0.17165966 -0.20715176 -1.79335568 0.00000000
|
||
9 0.17165966 -1.90600340 -1.79335568 0.20715176 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.86678751
|
||
11 -1.04960926 -0.09453056 0.12180809 1.05451783 0.00000000
|
||
12 -0.09453056 1.04960926 1.05451783 -0.12180809 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.19688518
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00051682
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00186238 0.00016773 0.00021972 0.00190216 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00051682
|
||
18 0.00016773 -0.00186238 0.00190216 -0.00021972 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01136035
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09406345
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00858565 -0.00077325 -0.00101496 -0.00878676 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09406345
|
||
24 -0.00077325 0.00858565 -0.00878676 0.00101496 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03630661
|
||
26 -0.76861156 -0.06922317 0.08347064 0.72262258 0.00000000
|
||
27 -0.03095754 0.34373354 0.32316664 -0.03732920 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.33664626
|
||
29 -0.34373354 -0.03095754 0.03732920 0.32316664 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.34455932 -0.03103192 0.03723250 0.32232946 0.00000000
|
||
32 -0.06922317 0.76861156 0.72262258 -0.08347064 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.33664626
|
||
34 -0.03103192 0.34455932 0.32232946 -0.03723250 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.74873577
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.09902008
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10935782
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.74959267
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.66979927
|
||
40 -0.52756006 -0.04751344 -0.05744323 -0.49729796 0.00000000
|
||
41 -0.04751344 0.52756006 -0.49729796 0.05744323 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.51895631
|
||
43 1.90600240 0.17165957 0.20715189 1.79335680 0.00000000
|
||
44 0.17165957 -1.90600240 1.79335680 -0.20715189 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.86678774
|
||
46 -1.04960866 -0.09453051 -0.12180816 -1.05451843 0.00000000
|
||
47 -0.09453051 1.04960866 -1.05451843 0.12180816 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.19688530
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051682
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00186238 -0.00016773 0.00021972 0.00190216 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00051682
|
||
53 -0.00016773 0.00186238 0.00190216 -0.00021972 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01136035
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09406340
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00858566 0.00077325 -0.00101496 -0.00878675 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09406340
|
||
59 0.00077325 -0.00858566 -0.00878675 0.00101496 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03630658
|
||
61 -0.76861116 -0.06922314 -0.08347069 -0.72262303 0.00000000
|
||
62 -0.03095753 0.34373336 -0.32316684 0.03732923 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.33664630
|
||
64 -0.34373336 -0.03095753 -0.03732923 -0.32316684 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.34455914 -0.03103190 -0.03723252 -0.32232966 0.00000000
|
||
67 -0.06922314 0.76861116 -0.72262303 0.08347069 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.33664630
|
||
69 -0.03103190 0.34455914 -0.32232966 0.03723252 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.74873586
|
||
11 12 13 14 15
|
||
1 2.04529709 2.05409985 0.00000000 0.00000000 0.19190975
|
||
2 0.90229393 0.95825095 0.00000000 0.00000000 0.10830604
|
||
3 -4.75126978 -4.87273784 0.00000000 0.00000000 -0.49596128
|
||
4 0.42872962 0.65929478 0.00000000 0.00000000 0.02768518
|
||
5 0.00000000 0.00000000 1.55583506 -0.10712240 0.00000000
|
||
6 0.00000000 0.00000000 0.10712240 1.55583506 0.00000000
|
||
7 0.00880698 -0.01985640 0.00000000 0.00000000 1.35089179
|
||
8 0.00000000 0.00000000 -5.90240498 0.40639254 0.00000000
|
||
9 0.00000000 0.00000000 -0.40639254 -5.90240498 0.00000000
|
||
10 -0.01863008 0.06361441 0.00000000 0.00000000 -5.15751081
|
||
11 0.00000000 0.00000000 1.09224410 -0.07520322 0.00000000
|
||
12 0.00000000 0.00000000 0.07520322 1.09224410 0.00000000
|
||
13 0.04887811 0.01459309 0.00000000 0.00000000 0.91104232
|
||
14 0.03865002 0.04654914 0.00000000 0.00000000 0.02232004
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01376390 0.00094767 0.00000000
|
||
17 0.03865002 0.04654914 0.00000000 0.00000000 0.02232004
|
||
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28 -0.04229584 0.00000000 0.00000000 -0.00000002 0.00001083
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29 0.00000000 -0.01198263 0.00021209 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00001250 0.00000003
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31 0.00000000 -0.01256690 0.00022244 0.00000000 0.00000000
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32 0.00000000 -0.00047426 -0.02679398 0.00000000 0.00000000
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33 -0.04229584 0.00000000 0.00000000 0.00000002 -0.00001083
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34 0.00000000 -0.00022244 -0.01256690 0.00000000 0.00000000
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35 -0.09550414 0.00000000 0.00000000 0.00000000 0.00000000
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36 -0.67620109 0.00000000 0.00000000 0.00000000 0.00000000
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37 0.28353552 0.00000000 0.00000000 0.00000000 0.00000000
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38 0.28127505 0.00000000 0.00000000 0.00000000 0.00000000
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39 0.21704900 0.00000000 0.00000000 0.00000000 0.00000000
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40 0.00000000 -0.03372912 0.00059701 0.00000000 0.00000000
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42 0.09977354 0.00000000 0.00000000 0.00000000 0.00000000
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43 0.00000000 0.07911499 -0.00140035 0.00000000 0.00000000
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44 0.00000000 0.00140035 0.07911499 0.00000000 0.00000000
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45 -0.25835499 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 -0.02011963 0.00035612 0.00000000 0.00000000
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47 0.00000000 -0.00035612 -0.02011963 0.00000000 0.00000000
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48 0.06150993 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.42104209 0.00000000 0.00000000 0.00172405 -0.74936670
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50 0.00000000 0.00000000 0.00000000 -0.86529413 -0.00199076
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51 0.00000000 0.86462690 -0.01530402 0.00000000 0.00000000
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52 0.42104209 0.00000000 0.00000000 -0.00172405 0.74936670
|
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53 0.00000000 0.01530402 0.86462690 0.00000000 0.00000000
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54 -0.87320473 0.00000000 0.00000000 0.00000000 0.00000000
|
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55 -0.21324264 0.00000000 0.00000000 -0.00083971 0.36498403
|
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56 0.00000000 0.00000000 0.00000000 0.42144726 0.00096961
|
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57 0.00000000 -0.41968241 0.00742844 0.00000000 0.00000000
|
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58 -0.21324264 0.00000000 0.00000000 0.00083971 -0.36498403
|
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59 0.00000000 -0.00742844 -0.41968241 0.00000000 0.00000000
|
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60 0.41133267 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 -0.02679407 0.00047426 0.00000000 0.00000000
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62 0.00000000 -0.00021209 -0.01198267 0.00000000 0.00000000
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63 0.04229589 0.00000000 0.00000000 0.00000002 -0.00001082
|
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64 0.00000000 -0.01198267 0.00021209 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00001250 -0.00000003
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66 0.00000000 -0.01256694 0.00022244 0.00000000 0.00000000
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67 0.00000000 -0.00047426 -0.02679407 0.00000000 0.00000000
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68 0.04229589 0.00000000 0.00000000 -0.00000002 0.00001082
|
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69 0.00000000 -0.00022244 -0.01256694 0.00000000 0.00000000
|
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70 0.09550425 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.79319098
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.31210506
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.40467560
|
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.17059793
|
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5 0.00000000 0.00000000 -0.03908516 -0.00608495 0.00000000
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6 0.00000000 0.00000000 0.00608495 -0.03908516 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.26397544
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8 0.00000000 0.00000000 0.09266437 0.01442641 0.00000000
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9 0.00000000 0.00000000 -0.01442641 0.09266437 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.70106030
|
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11 0.00000000 0.00000000 -0.02347773 -0.00365512 0.00000000
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12 0.00000000 0.00000000 0.00365512 -0.02347773 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.19211826
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14 0.00835094 -0.74938545 0.00000000 0.00000000 -0.44443721
|
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15 -0.86531578 -0.00964283 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 0.85562542 0.13320762 0.00000000
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17 -0.00835094 0.74938545 0.00000000 0.00000000 -0.44443721
|
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18 0.00000000 0.00000000 -0.13320762 0.85562542 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.85854201
|
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20 -0.00406961 0.36519331 0.00000000 0.00000000 0.21101055
|
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21 0.42168891 0.00469918 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 -0.41893775 -0.06522212 0.00000000
|
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23 0.00406961 -0.36519331 0.00000000 0.00000000 0.21101055
|
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24 0.00000000 0.00000000 0.06522212 -0.41893775 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.45772306
|
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26 0.00000000 0.00000000 -0.03144129 -0.00489492 0.00000000
|
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27 0.00000000 0.00000000 0.00218908 -0.01406097 0.00000000
|
||
28 -0.00000114 0.00010254 0.00000000 0.00000000 -0.10711673
|
||
29 0.00000000 0.00000000 -0.01406097 -0.00218908 0.00000000
|
||
30 0.00011840 0.00000132 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.01538931 -0.00239588 0.00000000
|
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32 0.00000000 0.00000000 0.00489492 -0.03144129 0.00000000
|
||
33 0.00000114 -0.00010254 0.00000000 0.00000000 -0.10711673
|
||
34 0.00000000 0.00000000 0.00239588 -0.01538931 0.00000000
|
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.26476816
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.79319054
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.31210488
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.40467541
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.17059779
|
||
40 0.00000000 0.00000000 0.03908505 0.00608494 0.00000000
|
||
41 0.00000000 0.00000000 -0.00608494 0.03908505 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.26397542
|
||
43 0.00000000 0.00000000 -0.09266416 -0.01442637 0.00000000
|
||
44 0.00000000 0.00000000 0.01442637 -0.09266416 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.70106029
|
||
46 0.00000000 0.00000000 0.02347766 0.00365511 0.00000000
|
||
47 0.00000000 0.00000000 -0.00365511 0.02347766 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.19211824
|
||
49 -0.00835143 0.74942941 0.00000000 0.00000000 0.44443746
|
||
50 0.86536654 0.00964340 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 0.85562865 0.13320812 0.00000000
|
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52 0.00835143 -0.74942941 0.00000000 0.00000000 0.44443746
|
||
53 0.00000000 0.00000000 -0.13320812 0.85562865 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.85854252
|
||
55 0.00406985 -0.36521471 0.00000000 0.00000000 -0.21101068
|
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56 -0.42171363 -0.00469946 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.41893932 -0.06522236 0.00000000
|
||
58 -0.00406985 0.36521471 0.00000000 0.00000000 -0.21101068
|
||
59 0.00000000 0.00000000 0.06522236 -0.41893932 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 0.45772329
|
||
61 0.00000000 0.00000000 0.03144123 0.00489491 0.00000000
|
||
62 0.00000000 0.00000000 -0.00218907 0.01406095 0.00000000
|
||
63 -0.00000114 0.00010254 0.00000000 0.00000000 -0.10711673
|
||
64 0.00000000 0.00000000 0.01406095 0.00218907 0.00000000
|
||
65 0.00011841 0.00000132 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.01538929 0.00239587 0.00000000
|
||
67 0.00000000 0.00000000 -0.00489491 0.03144123 0.00000000
|
||
68 0.00000114 -0.00010254 0.00000000 0.00000000 -0.10711673
|
||
69 0.00000000 0.00000000 -0.00239587 0.01538929 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.26476818
|
||
61 62 63 64 65
|
||
1 -10.41508019 -10.23027311 0.00000000 -0.00000000 0.00000000
|
||
2 2.38039972 2.25029039 0.00000000 0.00000000 0.00000000
|
||
3 6.83204255 6.86942128 0.00000000 0.00000000 0.00000000
|
||
4 2.78844756 2.67014856 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.94668339 0.01979105 -0.92246179
|
||
6 0.00000000 0.00000000 -0.01979105 -0.94668339 0.40246996
|
||
7 -0.16180502 0.23712326 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.33191282 -0.13237288 5.99610136
|
||
9 0.00000000 0.00000000 0.13237288 6.33191282 -2.61609826
|
||
10 1.04768242 -1.42809983 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.45602247 0.00953346 -0.45861519
|
||
12 0.00000000 0.00000000 -0.00953346 -0.45602247 0.20009375
|
||
13 -0.08446582 0.14091620 0.00000000 0.00000000 0.00000000
|
||
14 0.39517841 0.44537936 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01183182 0.00024735 0.01229952
|
||
17 0.39517841 0.44537936 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00024735 -0.01183182 -0.00536628
|
||
19 0.44005993 0.36267335 0.00000000 0.00000000 0.00000000
|
||
20 -0.65688935 -0.71884672 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01014448 -0.00021208 -0.01055229
|
||
23 -0.65688935 -0.71884672 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00021208 0.01014448 0.00460396
|
||
25 -0.69462895 -0.64764814 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.56292775 0.07448539 -3.34650918
|
||
27 0.00000000 0.00000000 -0.03331088 -1.59338973 0.65296831
|
||
28 -0.25472765 0.33746559 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.59338973 0.03331088 -1.49660440
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.58989858 0.03323790 -1.50013630
|
||
32 0.00000000 0.00000000 -0.07448539 -3.56292775 1.46008153
|
||
33 -0.25472765 0.33746559 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.03323790 -1.58989858 0.65450928
|
||
35 -0.58732737 0.78524404 0.00000000 0.00000000 0.00000000
|
||
36 -10.41505969 10.23029324 0.00000000 0.00000000 0.00000000
|
||
37 2.38039523 -2.25029501 0.00000000 0.00000000 0.00000000
|
||
38 6.83202875 -6.86943448 0.00000000 0.00000000 0.00000000
|
||
39 2.78844224 -2.67015395 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.94668029 0.01979099 0.92246444
|
||
41 0.00000000 0.00000000 -0.01979099 -0.94668029 -0.40247112
|
||
42 0.16180518 0.23712278 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.33189273 -0.13237246 -5.99611915
|
||
44 0.00000000 -0.00000000 0.13237246 6.33189273 2.61610602
|
||
45 -1.04768329 -1.42809677 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.45602094 0.00953342 0.45861647
|
||
47 0.00000000 0.00000000 -0.00953342 -0.45602094 -0.20009431
|
||
48 0.08446592 0.14091596 0.00000000 0.00000000 0.00000000
|
||
49 0.39517753 -0.44538012 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01183186 -0.00024735 0.01229948
|
||
52 0.39517753 -0.44538012 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00024735 0.01183186 -0.00536626
|
||
54 0.44005918 -0.36267419 0.00000000 0.00000000 0.00000000
|
||
55 -0.65688791 0.71884799 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01014452 0.00021208 -0.01055226
|
||
58 -0.65688791 0.71884799 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00021208 -0.01014452 0.00460395
|
||
60 -0.69462763 0.64764947 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.56291653 0.07448516 3.34651920
|
||
62 0.00000000 0.00000000 -0.03331078 -1.59338471 -0.65297026
|
||
63 0.25472784 0.33746484 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.59338471 0.03331078 1.49660888
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.58989356 0.03323779 1.50014077
|
||
67 0.00000000 0.00000000 -0.07448516 -3.56291653 -1.46008590
|
||
68 0.25472784 0.33746484 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.03323779 -1.58989356 -0.65451123
|
||
70 0.58732785 0.78524233 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -1.90808416 1.42551258 -54.10047099 -54.50555571
|
||
2 0.00000000 0.36627289 -0.28177311 26.28157227 26.32376739
|
||
3 0.00000000 1.35874390 -0.91881552 31.75713580 32.34655133
|
||
4 0.00000000 0.38780798 -0.37821789 15.28714899 15.19675026
|
||
5 0.40246996 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.92246179 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.11773198 -1.01545079 0.01930324 -0.02310495
|
||
8 -2.61609826 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -5.99610136 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.87339528 6.52219789 -0.08106825 0.09626875
|
||
11 0.20009375 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.45861519 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.62597955 -0.46644116 -0.01587854 0.00152381
|
||
14 0.00000000 0.06631905 -0.06363670 -3.52234990 -3.50821031
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00536628 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.06631905 -0.06363670 -3.52234990 -3.50821031
|
||
18 -0.01229952 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.15793526 -0.11506325 -3.48465806 -3.54791469
|
||
20 0.00000000 -0.10656642 0.07323931 -3.22210512 -3.36121672
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00460396 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.10656642 0.07323931 -3.22210512 -3.36121672
|
||
24 0.01055229 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.19164964 0.12297451 -3.28512704 -3.29655843
|
||
26 1.46008153 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 1.49660440 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.67921318 -1.63658913 0.03159320 -0.03466859
|
||
29 0.65296831 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.65450928 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 3.34650918 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.67921318 -1.63658913 0.03159320 -0.03466859
|
||
34 1.50013630 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.78246199 -3.63612214 0.04150891 -0.04621373
|
||
36 0.00000000 1.90809354 1.42550553 -54.10045191 54.50557465
|
||
37 0.00000000 -0.36627482 -0.28177183 26.28156306 -26.32377660
|
||
38 0.00000000 -1.35874997 -0.91881043 31.75712447 -32.34656245
|
||
39 0.00000000 -0.38781047 -0.37821655 15.28714367 -15.19675562
|
||
40 -0.40247112 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 -0.92246444 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.11772740 1.01545590 -0.01930325 -0.02310494
|
||
43 2.61610602 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 5.99611915 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.87336589 -6.52222935 0.08106827 0.09626874
|
||
46 -0.20009431 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.45861647 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.62597745 0.46644402 0.01587854 0.00152381
|
||
49 0.00000000 -0.06631945 -0.06363645 -3.52234868 3.50821155
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00536626 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.06631945 -0.06363645 -3.52234868 3.50821155
|
||
53 -0.01229948 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.15793591 -0.11506258 -3.48465682 3.54791591
|
||
55 0.00000000 0.10656694 0.07323894 -3.22210394 3.36121785
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00460395 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.10656694 0.07323894 -3.22210394 3.36121785
|
||
59 0.01055226 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.19165039 0.12297375 -3.28512589 3.29655958
|
||
61 -1.46008590 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -1.49660888 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.67920581 1.63659682 -0.03159321 -0.03466858
|
||
64 -0.65297026 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.65451123 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -3.34651920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.67920581 1.63659682 -0.03159321 -0.03466858
|
||
69 -1.50014077 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.78244560 3.63613945 -0.04150892 -0.04621372
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
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53 0.00000000 0.00000000 -0.17423728 -0.84793693 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.85796530
|
||
55 0.00313716 0.36342720 0.00000000 0.00000000 0.21083675
|
||
56 -0.41964959 0.00362248 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.41326383 0.08491901 0.00000000
|
||
58 -0.00313716 -0.36342720 0.00000000 0.00000000 0.21083675
|
||
59 0.00000000 0.00000000 0.08491901 0.41326383 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.45476286
|
||
61 0.00000000 0.00000000 0.03156196 -0.00648547 0.00000000
|
||
62 0.00000000 0.00000000 -0.00290039 -0.01411494 0.00000000
|
||
63 -0.00000095 -0.00011012 0.00000000 0.00000000 0.10781883
|
||
64 0.00000000 0.00000000 0.01411494 -0.00290039 0.00000000
|
||
65 0.00012716 -0.00000110 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.01542609 -0.00316981 0.00000000
|
||
67 0.00000000 0.00000000 -0.00648547 -0.03156196 0.00000000
|
||
68 0.00000095 0.00011012 0.00000000 0.00000000 0.10781883
|
||
69 0.00000000 0.00000000 -0.00316981 -0.01542609 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.26611054
|
||
61 62 63 64 65
|
||
1 -10.36440177 10.09029837 0.00000000 -0.00000000 0.00000000
|
||
2 2.36519509 -2.21817458 0.00000000 0.00000000 0.00000000
|
||
3 6.78513110 -6.75598671 0.00000000 0.00000000 0.00000000
|
||
4 2.77743522 -2.64295013 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.93409058 0.01474466 -0.91829038
|
||
6 0.00000000 0.00000000 -0.01474466 -0.93409058 0.37871920
|
||
7 -0.18599412 -0.29849164 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 6.29477104 -0.09936327 6.01155894
|
||
9 0.00000000 0.00000000 0.09936327 6.29477104 -2.47927328
|
||
10 1.21104511 1.81762630 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.45274702 0.00714663 -0.45917954
|
||
12 0.00000000 0.00000000 -0.00714663 -0.45274702 0.18937377
|
||
13 -0.09597016 -0.17596390 0.00000000 0.00000000 0.00000000
|
||
14 0.39467565 -0.44125773 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.01174545 0.00018540 0.01229288
|
||
17 0.39467565 -0.44125773 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 -0.00018540 -0.01174545 -0.00506980
|
||
19 0.43726264 -0.35476516 0.00000000 0.00000000 0.00000000
|
||
20 -0.64821010 0.70398301 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.01005160 -0.00015866 -0.01053306
|
||
23 -0.64821010 0.70398301 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00015866 0.01005160 0.00434402
|
||
25 -0.68395743 0.62907073 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -3.54418694 0.05594516 -3.35720689
|
||
27 0.00000000 0.00000000 -0.02501944 -1.58500858 0.61919921
|
||
28 -0.29599309 -0.43311156 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -1.58500858 0.02501944 -1.50138856
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.58155568 0.02496493 -1.50491131
|
||
32 0.00000000 0.00000000 -0.05594516 -3.54418694 1.38457153
|
||
33 -0.29599309 -0.43311156 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 -0.02496493 -1.58155568 0.62065205
|
||
35 -0.67869148 -1.00021270 0.00000000 0.00000000 0.00000000
|
||
36 -10.36437828 -10.09032088 0.00000000 0.00000000 0.00000000
|
||
37 2.36518995 2.21817974 0.00000000 0.00000000 0.00000000
|
||
38 6.78511533 6.75600145 0.00000000 -0.00000000 0.00000000
|
||
39 2.77742912 2.64295616 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -0.93408715 0.01474461 0.91829335
|
||
41 0.00000000 0.00000000 -0.01474461 -0.93408715 -0.37872042
|
||
42 0.18599429 -0.29849096 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 6.29474865 -0.09936291 -6.01157893
|
||
44 0.00000000 0.00000000 0.09936291 6.29474865 2.47928152
|
||
45 -1.21104602 1.81762194 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.45274531 0.00714661 0.45918098
|
||
47 0.00000000 0.00000000 -0.00714661 -0.45274531 -0.18937436
|
||
48 0.09597026 -0.17596356 0.00000000 0.00000000 0.00000000
|
||
49 0.39467463 0.44125858 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.01174550 -0.00018540 0.01229284
|
||
52 0.39467463 0.44125858 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00018540 0.01174550 -0.00506978
|
||
54 0.43726178 0.35476609 0.00000000 0.00000000 0.00000000
|
||
55 -0.64820847 -0.70398442 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01005164 0.00015867 -0.01053303
|
||
58 -0.64820847 -0.70398442 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 -0.00015867 -0.01005164 0.00434401
|
||
60 -0.68395593 -0.62907221 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -3.54417444 0.05594496 3.35721815
|
||
62 0.00000000 0.00000000 -0.02501935 -1.58500299 -0.61920129
|
||
63 0.29599329 -0.43311049 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 -1.58500299 0.02501935 1.50139360
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -1.58155008 0.02496484 1.50491634
|
||
67 0.00000000 -0.00000000 -0.05594496 -3.54417444 -1.38457617
|
||
68 0.29599329 -0.43311049 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 -0.02496484 -1.58155008 -0.62065413
|
||
70 0.67869197 -1.00021027 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 -2.50261123 -1.69650492 -54.10225630 -54.50745937
|
||
2 0.00000000 0.49598861 0.34277492 26.28176621 26.32399623
|
||
3 0.00000000 1.75346613 1.09432496 31.75751021 32.34697006
|
||
4 0.00000000 0.54479426 0.45121693 15.28777106 15.19743708
|
||
5 -0.37871920 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.91829038 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -1.08816939 0.99799875 0.01932054 -0.02305250
|
||
8 2.47927328 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 6.01155894 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 6.73624175 -6.45425111 -0.08116629 0.09611341
|
||
11 -0.18937377 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.45917954 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.61197649 0.46074094 -0.01586343 0.00156225
|
||
14 0.00000000 0.09281553 0.07430177 -3.52226256 -3.50810104
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00506980 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.09281553 0.07430177 -3.52226256 -3.50810104
|
||
18 0.01229288 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.17885962 0.12643670 -3.48455174 -3.54782926
|
||
20 0.00000000 -0.14697174 -0.08943102 -3.22187320 -3.36099140
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00434402 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 -0.14697174 -0.08943102 -3.22187320 -3.36099140
|
||
24 -0.01053306 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 -0.22703875 -0.13966743 -3.28489728 -3.29632447
|
||
26 -1.38457153 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 -1.50138856 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -1.64743368 1.62069710 0.03161474 -0.03463947
|
||
29 -0.61919921 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.62065205 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 -3.35720689 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -1.64743368 1.62069710 0.03161474 -0.03463947
|
||
34 -1.50491131 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -3.70932474 3.60036158 0.04155813 -0.04615121
|
||
36 0.00000000 2.50262452 -1.69649502 -54.10223670 54.50747883
|
||
37 0.00000000 -0.49599140 0.34277304 26.28175675 -26.32400568
|
||
38 0.00000000 -1.75347474 1.09431795 31.75749858 -32.34698147
|
||
39 0.00000000 -0.54479781 0.45121489 15.28776560 -15.19744257
|
||
40 0.37872042 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.91829335 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -1.08816447 -0.99800427 -0.01932054 -0.02305250
|
||
43 -2.47928152 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 -6.01157893 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 6.73620992 6.45428534 0.08116631 0.09611339
|
||
46 0.18937436 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.45918098 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 -0.61197422 -0.46074405 0.01586343 0.00156225
|
||
49 0.00000000 -0.09281609 0.07430140 -3.52226130 3.50810231
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00506978 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.09281609 0.07430140 -3.52226130 3.50810231
|
||
53 0.01229284 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.17886046 0.12643590 -3.48455046 3.54783051
|
||
55 0.00000000 0.14697249 -0.08943047 -3.22187199 3.36099256
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00434401 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.14697249 -0.08943047 -3.22187199 3.36099256
|
||
59 -0.01053303 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.22703976 -0.13966647 -3.28489610 3.29632565
|
||
61 1.38457617 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 1.50139360 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -1.64742568 -1.62070547 -0.03161475 -0.03463946
|
||
64 0.61920129 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.62065413 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 3.35721815 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -1.64742568 -1.62070547 -0.03161475 -0.03463946
|
||
69 1.50491634 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -3.70930699 -3.60038043 -0.04155814 -0.04615120
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.51887714
|
||
2 -0.48162360
|
||
3 0.24239497
|
||
4 0.25949584
|
||
5 0.39411508
|
||
6 0.44960482
|
||
7 0.44960482
|
||
8 0.50792553
|
||
9 0.50792553
|
||
10 0.67206354
|
||
11 1.07892702
|
||
12 1.16720843
|
||
13 1.79315211
|
||
14 1.79315211
|
||
15 1.82177530
|
||
16 1.85464025
|
||
17 1.85464025
|
||
18 1.85854511
|
||
19 2.06017979
|
||
20 2.06017979
|
||
21 2.06328568
|
||
22 2.06760176
|
||
23 2.06760176
|
||
24 2.06938658
|
||
25 2.06938658
|
||
26 2.08866301
|
||
27 2.08866301
|
||
28 2.31001753
|
||
29 3.04555770
|
||
30 3.09781877
|
||
31 4.41151868
|
||
32 4.41151868
|
||
33 4.45814682
|
||
34 4.45814682
|
||
35 4.51626941
|
||
36 4.52040394
|
||
37 6.05575976
|
||
38 6.05575976
|
||
39 6.05577805
|
||
40 6.05577805
|
||
41 6.05588390
|
||
42 6.05588390
|
||
43 6.05588432
|
||
44 6.05588432
|
||
45 6.05593009
|
||
46 6.05593009
|
||
47 6.05619506
|
||
48 6.05619506
|
||
49 6.06022265
|
||
50 6.06770422
|
||
51 8.10085513
|
||
52 8.11479800
|
||
53 8.11479800
|
||
54 8.12158388
|
||
55 8.12158388
|
||
56 8.12264426
|
||
57 8.12264426
|
||
58 8.13143525
|
||
59 8.13143525
|
||
60 8.20991556
|
||
61 9.63050728
|
||
62 9.66397081
|
||
63 9.69317036
|
||
64 9.69317036
|
||
65 9.71351961
|
||
66 9.71351961
|
||
67 9.74315694
|
||
68 9.75609641
|
||
69 22.42528470
|
||
70 22.58473524
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02527191
|
||
2 0.07973028
|
||
3 0.35604272
|
||
4 0.36249269
|
||
5 0.46885457
|
||
6 0.51513147
|
||
7 0.51513147
|
||
8 0.57566259
|
||
9 0.57566259
|
||
10 0.73915650
|
||
11 1.17730579
|
||
12 1.26178822
|
||
13 1.86359325
|
||
14 1.86359325
|
||
15 1.89178046
|
||
16 1.91837424
|
||
17 1.92214419
|
||
18 1.92214419
|
||
19 2.10563561
|
||
20 2.10563561
|
||
21 2.11174293
|
||
22 2.11258826
|
||
23 2.11258826
|
||
24 2.11433656
|
||
25 2.11433656
|
||
26 2.13388774
|
||
27 2.13388774
|
||
28 2.35805772
|
||
29 3.12254571
|
||
30 3.17193964
|
||
31 4.46040003
|
||
32 4.46040003
|
||
33 4.50614143
|
||
34 4.50614143
|
||
35 4.56381400
|
||
36 4.56709765
|
||
37 6.08762014
|
||
38 6.08762014
|
||
39 6.08763163
|
||
40 6.08763163
|
||
41 6.08774630
|
||
42 6.08774630
|
||
43 6.08774664
|
||
44 6.08774664
|
||
45 6.08780989
|
||
46 6.08780989
|
||
47 6.08803259
|
||
48 6.08803259
|
||
49 6.09211630
|
||
50 6.09947100
|
||
51 8.14551621
|
||
52 8.15928341
|
||
53 8.15928341
|
||
54 8.16598897
|
||
55 8.16598897
|
||
56 8.16703579
|
||
57 8.16703579
|
||
58 8.17574663
|
||
59 8.17574663
|
||
60 8.25374280
|
||
61 9.69235726
|
||
62 9.72502778
|
||
63 9.73657819
|
||
64 9.73657819
|
||
65 9.75668759
|
||
66 9.75668759
|
||
67 9.78685768
|
||
68 9.79938450
|
||
69 22.43741899
|
||
70 22.59694870
|
||
|
||
Total CPU time for UHF = 1.291 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.812 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 | 0.742617 | 20.207643 |
|
||
| 2 | 0.750816 | 20.430753 |
|
||
| 3 | 0.799249 | 21.748672 |
|
||
| 4 | 0.806111 | 21.935404 |
|
||
| 5 | 0.901772 | 24.538468 |
|
||
| 6 | 0.948995 | 25.823476 |
|
||
| 7 | 0.951444 | 25.890121 |
|
||
| 8 | 0.951444 | 25.890121 |
|
||
| 9 | 0.977770 | 26.606471 |
|
||
| 10 | 0.977770 | 26.606471 |
|
||
| 11 | 1.050083 | 28.574226 |
|
||
| 12 | 1.050083 | 28.574226 |
|
||
| 13 | 1.064447 | 28.965065 |
|
||
| 14 | 1.064447 | 28.965065 |
|
||
| 15 | 1.193526 | 32.477488 |
|
||
| 16 | 1.222185 | 33.257338 |
|
||
| 17 | 1.591254 | 43.300222 |
|
||
| 18 | 1.615784 | 43.967731 |
|
||
| 19 | 1.709162 | 46.508656 |
|
||
| 20 | 1.733846 | 47.180365 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.119366 0.687684| 0.052980 -0.766679| 0.963654 0.982245| -14.068312 -0.065383|
|
||
| 2| -13.105646 2.169571| 0.010062 -0.828859| 0.964252 0.980567| -13.095943 1.356820|
|
||
| 3| 6.595903 9.688416| -0.167982 -0.939005| 0.993633 0.971194| 6.428991 8.776460|
|
||
| 4| 7.061241 9.863928| -0.135860 -0.976926| 0.994896 0.969786| 6.926075 8.916519|
|
||
| 5| 10.724418 12.758183| -0.314575 -0.661492| 0.989347 0.975976| 10.413194 12.112583|
|
||
| 6| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605|
|
||
| 7| 12.234370 14.017441| -0.286553 -0.560279| 0.990634 0.979578| 11.950501 13.468605|
|
||
| 8| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848|
|
||
| 9| 13.821358 15.664577| -0.320900 -0.620671| 0.989556 0.975926| 13.503809 15.058848|
|
||
| 10| 18.287781 20.113473| -0.431595 -0.805446| 0.984769 0.947705| 17.862759 19.350147|
|
||
| 11| 29.359100 32.036122| 0.367311 3.366408| 0.299765 0.069556| 29.469206 32.270276|
|
||
| 12| 31.761359 34.335006| -0.653512 -0.668743| 0.810876 0.294769| 31.231442 34.137881|
|
||
| 13| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623|
|
||
| 14| 48.794154 50.710955| -0.777635 -0.957340| 0.932742 0.919561| 48.068821 49.830623|
|
||
| 15| 49.573031 51.477968| -0.844812 -0.908735| 0.761147 0.855051| 48.930005 50.700953|
|
||
| 16| 50.467332 52.201622| -0.907381 -1.678858| 0.938680 0.317396| 49.615591 51.668759|
|
||
| 17| 50.467332 52.304208| -0.907381 -1.105145| 0.938680 0.923483| 49.615591 51.283626|
|
||
| 18| 50.573588 52.304208| -2.045926 -1.105145| 0.152211 0.923483| 50.262175 51.283626|
|
||
| 19| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519|
|
||
| 20| 56.060347 57.297263| -0.599273 -0.643194| 0.754843 0.907572| 55.607990 56.713519|
|
||
| 21| 56.144863 57.463452| -0.559073 -0.697048| 0.816389 0.607336| 55.688442 57.040109|
|
||
| 22| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454|
|
||
| 23| 56.262310 57.486455| -0.571142 -0.671450| 0.955000 0.950182| 55.716869 56.848454|
|
||
| 24| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154|
|
||
| 25| 56.310877 57.534028| -0.565750 -0.665520| 0.954341 0.949445| 55.770958 56.902154|
|
||
| 26| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788|
|
||
| 27| 56.835416 58.066043| -0.547523 -0.642966| 0.930368 0.921129| 56.326018 57.473788|
|
||
| 28| 62.858779 64.166019| -1.137236 -1.153862| 0.648949 0.596874| 62.120771 63.477308|
|
||
| 29| 82.873846 84.968797| 0.542948 0.251064| 0.259597 0.316391| 83.014794 85.048231|
|
||
| 30| 84.295942 86.312874| 0.353153 -0.031157| 0.534175 0.437606| 84.484588 86.299240|
|
||
| 31| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681|
|
||
| 32| 120.043538 121.373667| -0.659357 -0.745255| 0.770897 0.823861| 119.535241 120.759681|
|
||
| 33| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566|
|
||
| 34| 121.312354 122.618354| -0.753123 -0.793016| 0.732056 0.853436| 120.761026 121.941566|
|
||
| 35| 122.893950 124.187705| -0.568046 -0.604810| 0.911462 0.848671| 122.376198 123.674420|
|
||
| 36| 123.006457 124.277057| -0.571406 -0.603488| 0.906202 0.877222| 122.488647 123.747664|
|
||
| 37| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784|
|
||
| 38| 164.785617 165.652582| -0.769443 -0.808056| 0.959760 0.957604| 164.047136 164.878784|
|
||
| 39| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912|
|
||
| 40| 164.786114 165.652894| -0.769650 -0.808245| 0.959760 0.957607| 164.047435 164.878912|
|
||
| 41| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671|
|
||
| 42| 164.788994 165.656015| -0.770651 -0.809442| 0.960021 0.957875| 164.049153 164.880671|
|
||
| 43| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685|
|
||
| 44| 164.789006 165.656024| -0.770647 -0.809437| 0.960020 0.957874| 164.049169 164.880685|
|
||
| 45| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257|
|
||
| 46| 164.790251 165.657745| -0.761741 -0.802107| 0.927554 0.946865| 164.083696 164.898257|
|
||
| 47| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854|
|
||
| 48| 164.797461 165.663805| -0.762248 -0.800221| 0.958277 0.955924| 164.067017 164.898854|
|
||
| 49| 164.907058 165.774928| -0.755320 -0.790452| 0.954021 0.953153| 164.186467 165.021507|
|
||
| 50| 165.110642 165.975060| -0.768111 -0.802911| 0.952704 0.952276| 164.378860 165.210468|
|
||
| 51| 220.435496 221.650786| -2.026564 -2.107868| 0.863874 0.850155| 218.684801 219.858771|
|
||
| 52| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626|
|
||
| 53| 220.814901 222.025411| -2.149469 -2.243430| 0.851002 0.853953| 218.985698 220.109626|
|
||
| 54| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416|
|
||
| 55| 220.999554 222.207878| -2.219923 -2.315266| 0.867358 0.860576| 219.074085 220.215416|
|
||
| 56| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674|
|
||
| 57| 221.028408 222.236363| -2.223750 -2.319257| 0.866871 0.860055| 219.100704 220.241674|
|
||
| 58| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369|
|
||
| 59| 221.267623 222.473398| -2.201962 -2.296775| 0.863684 0.855995| 219.365824 220.507369|
|
||
| 60| 223.403181 224.595781| -2.403716 -2.488545| 0.784111 0.722390| 221.518401 222.798081|
|
||
| 61| 262.059451 263.742475| -2.551722 -2.727079| 0.775227 0.821341| 260.081288 261.502614|
|
||
| 62| 262.970040 264.631485| -2.825240 -3.071605| 0.768615 0.573615| 260.798519 262.869566|
|
||
| 63| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880|
|
||
| 64| 263.764600 264.945788| -1.689528 -1.749694| 0.914185 0.909249| 262.220060 263.354880|
|
||
| 65| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740|
|
||
| 66| 264.318332 265.492992| -1.702856 -1.760118| 0.832389 0.811452| 262.900893 264.064740|
|
||
| 67| 265.124804 266.313962| -1.719835 -1.825652| 0.884153 0.878811| 263.604207 264.709558|
|
||
| 68| 265.476905 266.654834| -1.767165 -1.854121| 0.877613 0.874470| 263.926018 265.033461|
|
||
| 69| 610.223079 610.553269| -0.930027 -0.933614| 0.968667 0.968430| 609.322193 609.649129|
|
||
| 70| 614.561949 614.894294| -1.099077 -1.104102| 0.956261 0.955873| 613.510944 613.838912|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.065383 eV
|
||
UG0W0 HOMO-LUMO gap : -0.065383 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.027067 au
|
||
RPA@UG0W0 correlation energy: -0.028441 au
|
||
GM@UG0W0 total energy : -1.053072 au
|
||
GM@UG0W0 correlation energy: -0.054445 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.020439 | 0.556168 |
|
||
| 2 | 0.024233 | 0.659427 |
|
||
| 3 | 0.329964 | 8.978782 |
|
||
| 4 | 0.334757 | 9.109194 |
|
||
| 5 | 0.456848 | 12.431474 |
|
||
| 6 | 0.458933 | 12.488207 |
|
||
| 7 | 0.582333 | 15.846075 |
|
||
| 8 | 0.590672 | 16.073004 |
|
||
| 9 | 0.590672 | 16.073004 |
|
||
| 10 | 0.598061 | 16.274060 |
|
||
| 11 | 0.598061 | 16.274060 |
|
||
| 12 | 0.606382 | 16.500495 |
|
||
| 13 | 0.654867 | 17.819847 |
|
||
| 14 | 0.656848 | 17.873746 |
|
||
| 15 | 0.839799 | 22.852106 |
|
||
| 16 | 0.839799 | 22.852106 |
|
||
| 17 | 0.848534 | 23.089776 |
|
||
| 18 | 0.848534 | 23.089776 |
|
||
| 19 | 0.917688 | 24.971558 |
|
||
| 20 | 0.946693 | 25.760816 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.556168 eV f = 0.0000 <S**2> = 0.0042
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.556799
|
||
1A -> 4B = 0.261407
|
||
2A -> 1B = -0.728935
|
||
2A -> 3B = 0.282150
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.659427 eV f = 0.0000 <S**2> = 1.9966
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.655346
|
||
1A -> 3B = 0.265673
|
||
2A -> 2B = -0.638120
|
||
2A -> 4B = 0.287095
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.978782 eV f = 0.0000 <S**2> = 0.2070
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.716081
|
||
1A -> 5B = 0.158918
|
||
2A -> 2B = 0.671986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.109194 eV f = 0.0000 <S**2> = 0.2314
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.704061
|
||
1A -> 4B = 0.165532
|
||
2A -> 1B = 0.658920
|
||
2A -> 3B = 0.111388
|
||
2A -> 5B = -0.166977
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.431474 eV f = 0.0000 <S**2> = 1.0020
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.225726
|
||
1A -> 3B = -0.592730
|
||
2A -> 2B = -0.334104
|
||
2A -> 4B = -0.680809
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.488207 eV f = 0.0000 <S**2> = 0.9715
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.391617
|
||
1A -> 4B = 0.542747
|
||
2A -> 1B = 0.176421
|
||
2A -> 3B = 0.704454
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.846075 eV f = 0.0000 <S**2> = 0.9253
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.175113
|
||
1A -> 4B = 0.122113
|
||
1A -> 10B = 0.308250
|
||
2A -> 3B = -0.126078
|
||
2A -> 5B = 0.914943
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.073004 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.559967
|
||
2A -> 6B = 0.602709
|
||
2A -> 7B = 0.557824
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.073004 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.559967
|
||
2A -> 6B = 0.557824
|
||
2A -> 7B = -0.602709
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.274060 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.505122
|
||
1A -> 7B = -0.532731
|
||
2A -> 8B = 0.659929
|
||
2A -> 9B = -0.141977
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.274060 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = 0.532731
|
||
1A -> 7B = -0.505122
|
||
2A -> 8B = -0.141977
|
||
2A -> 9B = -0.659929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.500495 eV f = 0.0000 <S**2> = 0.9237
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.167309
|
||
1A -> 5B = -0.891425
|
||
2A -> 2B = 0.158759
|
||
2A -> 4B = -0.119287
|
||
2A -> 10B = -0.360999
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.819847 eV f = 0.0000 <S**2> = 0.8885
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.733864
|
||
1A -> 5B = 0.196362
|
||
2A -> 4B = -0.643897
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.873746 eV f = 0.0000 <S**2> = 0.8866
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.759149
|
||
2A -> 3B = 0.620116
|
||
2A -> 5B = 0.167037
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.852106 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.606609
|
||
1A -> 7B = -0.301597
|
||
2A -> 8B = -0.728251
|
||
2A -> 9B = -0.101654
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.852106 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6B = -0.301597
|
||
1A -> 7B = 0.606609
|
||
2A -> 8B = 0.101654
|
||
2A -> 9B = -0.728251
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 23.089776 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.820477
|
||
2A -> 6B = 0.448336
|
||
2A -> 7B = 0.349901
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 23.089776 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 9B = -0.820477
|
||
2A -> 6B = -0.349901
|
||
2A -> 7B = 0.448336
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 24.971558 eV f = 0.0000 <S**2> = 0.9947
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.363567
|
||
2A -> 10B = 0.923887
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 25.760816 eV f = 0.0000 <S**2> = 0.9949
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.943060
|
||
2A -> 5B = 0.307058
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9986265822
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.552 seconds
|
||
|
||
Total CPU time for QuAcK = 17.713 seconds
|
||
|