2711 lines
197 KiB
Plaintext
2711 lines
197 KiB
Plaintext
207 significant shell pairs computed in 0.000100 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.895600 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 6.8975003579
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------------------
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Nuclear repulsion energy = 0.1449800577
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
||
0.0898900000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
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
|
||
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 = 0.821 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 | -0.7848682524 | -0.3895045336 | 1.000000 |
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||
| 2 | -0.8683887837 | -0.4166953278 | 0.093750 |
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||
| 3 | -0.9687306633 | -0.5384738659 | 0.065363 |
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||
| 4 | -0.9960733244 | -0.5948125749 | 0.020983 |
|
||
| 5 | -0.9994478753 | -0.6134623170 | 0.007247 |
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||
| 6 | -0.9998484046 | -0.6204083294 | 0.002948 |
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||
| 7 | -0.9999006516 | -0.6231298945 | 0.001185 |
|
||
| 8 | -0.9999080243 | -0.6242077625 | 0.000474 |
|
||
| 9 | -0.9999091145 | -0.6246349554 | 0.000188 |
|
||
| 10 | -0.9999092797 | -0.6248040615 | 0.000075 |
|
||
| 11 | -0.9999093051 | -0.6248709154 | 0.000030 |
|
||
| 12 | -0.9999093090 | -0.6248973172 | 0.000012 |
|
||
| 13 | -0.9999093096 | -0.6249077356 | 0.000005 |
|
||
| 14 | -0.9999093097 | -0.6249118443 | 0.000002 |
|
||
| 15 | -0.9999093097 | -0.6249134640 | 0.000001 |
|
||
| 16 | -0.9999093097 | -0.6249141024 | 0.000000 |
|
||
| 17 | -0.9999093097 | -0.6249143539 | 0.000000 |
|
||
| 18 | -0.9999093097 | -0.6249144530 | 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: -1.2899025894 au
|
||
One-electron a energy: -0.6449512947 au
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||
One-electron b energy: -0.6449512947 au
|
||
Kinetic energy: 0.9996820047 au
|
||
Kinetic a energy: 0.4998410023 au
|
||
Kinetic b energy: 0.4998410023 au
|
||
Potential energy: -2.2895845941 au
|
||
Potential a energy: -1.1447922970 au
|
||
Potential b energy: -1.1447922970 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1450132220 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1450132220 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7699276750 au
|
||
Hartree aa energy: 0.3124572265 au
|
||
Hartree ab energy: 0.1450132220 au
|
||
Hartree bb energy: 0.3124572265 au
|
||
Exchange energy: -0.6249144530 au
|
||
Exchange a energy: -0.3124572265 au
|
||
Exchange b energy: -0.3124572265 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1448893674 au
|
||
Nuclear repulsion: 0.1449800577 au
|
||
UHF energy: -0.9999093097 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604008 eV
|
||
UHF LUMO a energy: 1.248067 eV
|
||
UHF HOMOa-LUMOa gap: 14.852074 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604008 eV
|
||
UHF LUMO b energy: 1.248067 eV
|
||
UHF HOMOb-LUMOb gap : 14.852074 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235400
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999253
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
0.000000 -0.000000 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.00409037 -0.72211031 0.12103578 0.03668685 -0.00162616
|
||
2 -0.00014773 -0.02060505 -0.01488141 -0.35208486 0.09418386
|
||
3 -0.00299043 0.77757171 0.09031899 2.89064631 -0.85596403
|
||
4 0.00072189 -0.86997802 0.04396723 -1.77157334 0.60514356
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00011328 -0.00065841 -0.06900553 -0.00496522 -0.41838318
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00058926 0.00238035 0.25062760 0.01819104 1.52389831
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.00013277 -0.00137078 -0.12834807 0.00182169 -0.73543104
|
||
14 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00002521 -0.00887175 -0.00125757 -0.02450045 0.00666831
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00007066 -0.00885564 -0.00061550 -0.02438857 0.00829042
|
||
20 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00034267 -0.07875501 -0.01018200 -0.31492804 0.09078701
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00022045 -0.07884197 -0.01394919 -0.31504851 0.08413455
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
|
||
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 -0.00008216 -0.00042106 -0.04500395 -0.00351487 -0.27459163
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00019232 -0.00094438 -0.10067405 -0.00792407 -0.61441507
|
||
36 1.01079318 0.04335606 -0.05847323 0.06256692 -0.00142865
|
||
37 -0.00496161 -0.00629461 -0.23353974 0.05931558 -0.00483474
|
||
38 -0.00761195 0.10433861 2.52466029 -0.53822653 -0.05621520
|
||
39 -0.00270264 -0.06789448 -1.96664388 0.43185697 0.03834010
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00001812 0.01954577 -0.00318505 0.17991759 0.65105199
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00006680 -0.06965847 0.01143086 -0.64867391 -2.35153485
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000986 0.03968241 -0.00634993 0.36129343 1.30030733
|
||
49 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00072062 -0.00124831 -0.02319550 0.00405254 0.00109247
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00072056 -0.00104773 -0.02319214 0.00501611 0.00140089
|
||
55 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00094378 -0.01074991 -0.26691250 0.05895021 0.00653057
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00094531 -0.01224602 -0.26685766 0.05329677 0.00589531
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
|
||
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 0.00001258 0.01267516 -0.00208069 0.11707408 0.42444264
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00002787 0.02836834 -0.00464611 0.26191195 0.94921738
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.04545582
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.04893331
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.40047608
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.37505502
|
||
5 0.05091555 -0.00845089 0.77800287 -0.15880108 0.00000000
|
||
6 -0.00845089 -0.05091555 -0.15880108 -0.77800287 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.66089432
|
||
8 -0.18540897 0.03077392 -2.83371368 0.57839991 0.00000000
|
||
9 0.03077392 0.18540897 0.57839991 2.83371368 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.40705670
|
||
11 0.08864243 -0.01471275 1.51667004 -0.30957320 0.00000000
|
||
12 -0.01471275 -0.08864243 -0.30957320 -1.51667004 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.35449018
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00015331 0.00002545 0.00000815 -0.00000166 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00170894
|
||
18 0.00002545 0.00015331 -0.00000166 -0.00000815 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00320982
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00062447 -0.00010365 -0.00003475 0.00000709 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715806
|
||
24 -0.00010365 -0.00062447 0.00000709 0.00003475 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.03044974
|
||
26 0.07481357 -0.01241745 1.13487299 -0.23164317 0.00000000
|
||
27 -0.00555325 -0.03345764 -0.10359398 -0.50753063 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
|
||
29 0.03345764 -0.00555325 0.50753063 -0.10359398 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.03349510 -0.00555947 0.50752901 -0.10359365 0.00000000
|
||
32 -0.01241745 -0.07481357 -0.23164317 -1.13487299 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.42983558
|
||
34 -0.00555947 -0.03349510 -0.10359365 -0.50752901 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.96082161
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.08682504
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01540943
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.28131415
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41393462
|
||
40 0.72043058 -0.11957606 -0.03218063 0.00656851 0.00000000
|
||
41 -0.11957606 -0.72043058 0.00656851 0.03218063 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.25386109
|
||
43 -2.60060672 0.43164508 0.11578198 -0.02363269 0.00000000
|
||
44 0.43164508 2.60060672 -0.02363269 -0.11578198 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.91216267
|
||
46 1.47514666 -0.24484279 -0.07858812 0.01604092 0.00000000
|
||
47 -0.24484279 -1.47514666 0.01604092 0.07858812 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.64211354
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000875 -0.00000145 0.00016729 -0.00003415 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00071814
|
||
53 -0.00000145 -0.00000875 -0.00003415 -0.00016729 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00317174
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00003550 0.00000589 -0.00071095 0.00014512 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.02154353
|
||
59 0.00000589 0.00003550 0.00014512 0.00071095 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.01050128
|
||
61 1.04845854 -0.17402169 -0.04621819 0.00943377 0.00000000
|
||
62 -0.07782487 -0.46888492 0.00421891 0.02066940 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
|
||
64 0.46888492 -0.07782487 -0.02066940 0.00421891 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.46888731 -0.07782526 -0.02062842 0.00421054 0.00000000
|
||
67 -0.17402169 -1.04845854 0.00943377 0.04621819 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.16287314
|
||
69 -0.07782526 -0.46888731 0.00421054 0.02062842 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.36363032
|
||
11 12 13 14 15
|
||
1 -0.06813864 -2.99575467 0.11516954 0.00000000 0.00000000
|
||
2 -0.05688146 -1.29302385 0.07375251 0.00000000 0.00000000
|
||
3 0.26421152 6.72226136 -0.39346458 0.00000000 0.00000000
|
||
4 -0.15712203 -0.61301147 0.14141088 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.19012936 -0.02692908
|
||
6 0.00000000 0.00000000 0.00000000 0.02692908 0.19012936
|
||
7 -0.03691079 0.01905568 -1.16251578 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.71557776 0.10135125
|
||
9 0.00000000 0.00000000 0.00000000 -0.10135125 -0.71557776
|
||
10 0.13186077 -0.07069898 4.37224781 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.12553056 -0.01777959
|
||
12 0.00000000 0.00000000 0.00000000 0.01777959 0.12553056
|
||
13 -0.13209895 -0.00563876 -0.75340208 0.00000000 0.00000000
|
||
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23 -0.00000019 -0.00001057 0.00000000 0.00000000 0.00892896
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27 0.00000000 0.00000000 0.00023060 0.00052717 0.00000000
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28 -0.00000000 -0.00000004 0.00000000 0.00000000 0.00663526
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.03221673
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.01591965
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.00393930
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.01831293
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40 0.00000000 0.00000000 0.00000146 -0.00000064 0.00000000
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41 0.00000000 0.00000000 -0.00000064 -0.00000146 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00906000
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43 0.00000000 0.00000000 0.00000551 -0.00000241 0.00000000
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44 0.00000000 0.00000000 -0.00000241 -0.00000551 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.02352611
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46 0.00000000 0.00000000 0.00000348 -0.00000152 0.00000000
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47 0.00000000 0.00000000 -0.00000152 -0.00000348 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00663048
|
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49 -0.01910376 -1.05967585 0.00000000 0.00000000 -0.61144676
|
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50 1.22360828 -0.02205912 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 1.12122730 -0.49046137 0.00000000
|
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52 0.01910376 1.05967585 -0.00000000 0.00000000 -0.61144676
|
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53 0.00000000 -0.00000000 -0.49046137 -1.12122730 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.22422502
|
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55 0.00930776 0.51629682 -0.00000000 0.00000000 0.29760469
|
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56 -0.59616821 0.01074768 0.00000000 -0.00000000 0.00000000
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57 0.00000000 -0.00000000 -0.54628624 0.23896341 0.00000000
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58 -0.00930776 -0.51629682 0.00000000 0.00000000 0.29760469
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59 -0.00000000 0.00000000 0.23896341 0.54628624 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59766496
|
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61 0.00000000 0.00000000 -0.00000544 0.00000238 0.00000000
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62 0.00000000 0.00000000 0.00000106 0.00000243 0.00000000
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63 0.00000003 0.00000154 0.00000000 0.00000000 0.00365772
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64 0.00000000 0.00000000 -0.00000243 0.00000106 0.00000000
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65 -0.00000178 0.00000003 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00000520 0.00000227 0.00000000
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67 0.00000000 0.00000000 0.00000238 0.00000544 0.00000000
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68 -0.00000003 -0.00000154 0.00000000 0.00000000 0.00365772
|
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69 0.00000000 0.00000000 0.00000227 0.00000520 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00864068
|
||
56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.03825064
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.01881969
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00518140
|
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.02100339
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5 0.00000000 0.00000000 0.00000141 -0.00000007 0.00000000
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6 0.00000000 0.00000000 -0.00000007 -0.00000141 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00951178
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8 0.00000000 0.00000000 0.00000861 -0.00000040 0.00000000
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9 0.00000000 0.00000000 -0.00000040 -0.00000861 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.02452500
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11 0.00000000 0.00000000 0.00000339 -0.00000016 0.00000000
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12 0.00000000 0.00000000 -0.00000016 -0.00000339 0.00000000
|
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00684777
|
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14 0.00460180 1.05949040 -0.00000000 -0.00000000 0.61113941
|
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15 -1.22339414 0.00531370 0.00000000 0.00000000 0.00000000
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16 -0.00000000 -0.00000000 -1.22208673 0.05678509 0.00000000
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17 -0.00460180 -1.05949040 0.00000000 0.00000000 0.61113941
|
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18 0.00000000 0.00000000 0.05678509 1.22208673 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22391708
|
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20 -0.00223186 -0.51385026 0.00000000 0.00000000 -0.29599712
|
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21 0.59334317 -0.00257713 -0.00000000 -0.00000000 0.00000000
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22 0.00000000 0.00000000 0.59270904 -0.02754063 0.00000000
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23 0.00223186 0.51385026 -0.00000000 -0.00000000 -0.29599712
|
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24 -0.00000000 -0.00000000 -0.02754063 -0.59270904 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59488523
|
||
26 0.00000000 0.00000000 -0.00000722 0.00000034 0.00000000
|
||
27 0.00000000 0.00000000 0.00000015 0.00000323 0.00000000
|
||
28 0.00000001 0.00000170 0.00000000 0.00000000 0.00381758
|
||
29 0.00000000 0.00000000 -0.00000323 0.00000015 0.00000000
|
||
30 -0.00000196 0.00000001 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00000682 0.00000032 0.00000000
|
||
32 0.00000000 0.00000000 0.00000034 0.00000722 0.00000000
|
||
33 -0.00000001 -0.00000170 0.00000000 0.00000000 0.00381758
|
||
34 0.00000000 0.00000000 0.00000032 0.00000682 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00898879
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.23030707
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10720577
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.05324320
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.10272212
|
||
40 0.00000000 0.00000000 -0.00166731 0.00007747 0.00000000
|
||
41 0.00000000 0.00000000 0.00007747 0.00166731 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.01877141
|
||
43 0.00000000 0.00000000 0.00345257 -0.00016043 0.00000000
|
||
44 0.00000000 0.00000000 -0.00016043 -0.00345257 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.04034813
|
||
46 0.00000000 0.00000000 -0.00093886 0.00004362 0.00000000
|
||
47 0.00000000 0.00000000 0.00004362 0.00093886 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01103908
|
||
49 -0.00000010 -0.00002247 0.00000000 0.00000000 -0.00625060
|
||
50 0.00002595 -0.00000011 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00070601 0.00003281 0.00000000
|
||
52 0.00000010 0.00002247 0.00000000 0.00000000 -0.00625060
|
||
53 0.00000000 0.00000000 0.00003281 0.00070601 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.02088248
|
||
55 0.00000005 0.00001124 0.00000000 0.00000000 0.00082923
|
||
56 -0.00001297 0.00000006 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00035219 -0.00001636 0.00000000
|
||
58 -0.00000005 -0.00001124 0.00000000 0.00000000 0.00082923
|
||
59 0.00000000 0.00000000 -0.00001636 -0.00035219 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.01276675
|
||
61 0.00000000 0.00000000 -0.00105899 0.00004921 0.00000000
|
||
62 0.00000000 0.00000000 0.00002201 0.00047360 0.00000000
|
||
63 -0.00000000 -0.00000007 0.00000000 0.00000000 0.00566369
|
||
64 0.00000000 0.00000000 -0.00047360 0.00002201 0.00000000
|
||
65 0.00000008 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00047478 0.00002206 0.00000000
|
||
67 0.00000000 0.00000000 0.00004921 0.00105899 0.00000000
|
||
68 0.00000000 0.00000007 0.00000000 0.00000000 0.00566369
|
||
69 0.00000000 0.00000000 0.00002206 0.00047478 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01281759
|
||
61 62 63 64 65
|
||
1 0.60203502 5.79868513 0.00000000 -0.00000000 13.51272623
|
||
2 -0.15240027 -1.33287723 0.00000000 0.00000000 -3.03695214
|
||
3 -0.37442136 -3.75960990 -0.00000000 0.00000000 -8.95076927
|
||
4 -0.19115696 -1.57363667 0.00000000 0.00000000 -3.55804369
|
||
5 0.00000000 0.00000000 -0.08301899 -0.01690595 0.00000000
|
||
6 0.00000000 0.00000000 -0.01690595 0.08301899 0.00000000
|
||
7 0.04541450 0.46379851 0.00000000 0.00000000 -0.38712873
|
||
8 0.00000000 0.00000000 0.57725210 0.11755135 0.00000000
|
||
9 0.00000000 0.00000000 0.11755135 -0.57725210 0.00000000
|
||
10 -0.43005358 -3.27431877 0.00000000 -0.00000000 2.69139121
|
||
11 0.00000000 0.00000000 -0.04011281 -0.00816855 0.00000000
|
||
12 0.00000000 0.00000000 -0.00816855 0.04011281 0.00000000
|
||
13 0.00237942 0.22196941 0.00000000 0.00000000 -0.18537769
|
||
14 -0.02456093 -0.23086272 0.00000000 0.00000000 -0.53750495
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00067118 -0.00013668 0.00000000
|
||
17 -0.02456093 -0.23086272 0.00000000 0.00000000 -0.53750495
|
||
18 0.00000000 0.00000000 -0.00013668 0.00067118 0.00000000
|
||
19 -0.00613104 -0.22399427 0.00000000 0.00000000 -0.54249288
|
||
20 0.04284229 0.36796591 0.00000000 0.00000000 0.88080322
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00053151 0.00010824 0.00000000
|
||
23 0.04284229 0.36796591 0.00000000 0.00000000 0.88080322
|
||
24 0.00000000 0.00000000 0.00010824 -0.00053151 0.00000000
|
||
25 0.02593158 0.36255903 0.00000000 0.00000000 0.88495923
|
||
26 0.00000000 0.00000000 -0.32690106 -0.06656998 0.00000000
|
||
27 0.00000000 0.00000000 -0.02977100 0.14619460 0.00000000
|
||
28 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
||
29 0.00000000 0.00000000 -0.14619460 -0.02977100 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.14611099 -0.02975397 0.00000000
|
||
32 0.00000000 0.00000000 -0.06656998 0.32690106 0.00000000
|
||
33 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
||
34 0.00000000 0.00000000 -0.02975397 0.14611099 0.00000000
|
||
35 0.26024065 1.85980876 0.00000000 0.00000000 -1.52420044
|
||
36 14.83219017 0.15251100 0.00000000 0.00000000 -0.39410127
|
||
37 -3.35038275 -0.03469044 0.00000000 0.00000000 0.07505221
|
||
38 -9.81627518 -0.08789793 0.00000000 0.00000000 0.27105286
|
||
39 -3.91968102 -0.05670790 0.00000000 0.00000000 0.08200070
|
||
40 0.00000000 0.00000000 -1.34453080 -0.27379962 0.00000000
|
||
41 0.00000000 0.00000000 -0.27379962 1.34453080 0.00000000
|
||
42 0.07183167 -1.11877906 0.00000000 0.00000000 0.40589354
|
||
43 0.00000000 0.00000000 8.88062611 1.80844654 0.00000000
|
||
44 0.00000000 0.00000000 1.80844654 -8.88062611 -0.00000000
|
||
45 -0.50703951 7.48953452 0.00000000 0.00000000 -2.60970659
|
||
46 0.00000000 0.00000000 -0.65740481 -0.13387361 0.00000000
|
||
47 0.00000000 0.00000000 -0.13387361 0.65740481 0.00000000
|
||
48 0.03363871 -0.53860919 0.00000000 0.00000000 0.21560373
|
||
49 -0.58850932 -0.00988270 0.00000000 0.00000000 0.01674023
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00003929 0.00000800 0.00000000
|
||
52 -0.58850932 -0.00988270 0.00000000 0.00000000 0.01674023
|
||
53 0.00000000 0.00000000 0.00000800 -0.00003929 0.00000000
|
||
54 -0.58977240 -0.00200722 0.00000000 0.00000000 0.03130400
|
||
55 0.97255003 0.01147313 0.00000000 0.00000000 -0.02146591
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00003152 -0.00000642 0.00000000
|
||
58 0.97255003 0.01147313 0.00000000 0.00000000 -0.02146591
|
||
59 0.00000000 0.00000000 -0.00000642 0.00003152 0.00000000
|
||
60 0.97362252 0.00442341 0.00000000 0.00000000 -0.03542886
|
||
61 0.00000000 0.00000000 -4.97895852 -1.01391278 0.00000000
|
||
62 0.00000000 0.00000000 -0.45343558 2.22665794 0.00000000
|
||
63 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
||
64 0.00000000 0.00000000 -2.22665794 -0.45343558 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -2.22665298 -0.45343457 0.00000000
|
||
67 0.00000000 0.00000000 -1.01391278 4.97895852 0.00000000
|
||
68 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
||
69 0.00000000 0.00000000 -0.45343457 2.22665298 0.00000000
|
||
70 0.28836163 -4.21245971 0.00000000 0.00000000 1.45115349
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.16791509 51.79758921 56.48464083
|
||
2 0.00000000 0.00000000 -0.43648157 -25.11367515 -27.35814534
|
||
3 0.00000000 0.00000000 -1.53214149 -30.50606798 -33.36133574
|
||
4 0.00000000 0.00000000 -0.51790877 -14.60935398 -15.81102277
|
||
5 1.35512650 0.00676779 0.00000000 0.00000000 0.00000000
|
||
6 0.00676779 -1.35512650 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.24602780 -0.04071502 0.08503304
|
||
8 -9.01262929 -0.04501097 0.00000000 0.00000000 0.00000000
|
||
9 -0.04501097 9.01262929 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.06565739 0.14937256 -0.31575053
|
||
11 0.66664565 0.00332937 0.00000000 0.00000000 0.00000000
|
||
12 0.00332937 -0.66664565 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62420820 -0.05032225 0.08017971
|
||
14 0.00000000 0.00000000 -0.09346223 3.35525761 3.66080608
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00005128 -0.00000026 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.09346223 3.35525761 3.66080608
|
||
18 -0.00000026 0.00005128 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10409985 3.36338769 3.65087643
|
||
20 0.00000000 0.00000000 0.15394151 3.13340860 3.41644592
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00004082 0.00000020 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.15394151 3.13340860 3.41644592
|
||
24 0.00000020 -0.00004082 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.16309827 3.11848841 3.43419942
|
||
26 5.05562487 0.02524886 0.00000000 0.00000000 0.00000000
|
||
27 0.01129163 -2.26094418 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.01025951 -0.02688453 0.06070702
|
||
29 2.26094418 0.01129163 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.26095068 0.01129166 0.00000000 0.00000000 0.00000000
|
||
32 0.02524886 -5.05562487 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.01025951 -0.02688453 0.06070702
|
||
34 0.01129166 -2.26095068 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.49660257 -0.06248737 0.13856093
|
||
36 0.00000000 0.00000000 -1.24672437 56.27631129 -52.02016286
|
||
37 0.00000000 0.00000000 0.22208932 -27.28351207 25.19431001
|
||
38 0.00000000 0.00000000 0.95073676 -33.15238542 30.73234658
|
||
39 0.00000000 0.00000000 0.25790259 -15.86249389 14.55211729
|
||
40 -0.10176835 -0.00050825 0.00000000 0.00000000 0.00000000
|
||
41 -0.00050825 0.10176835 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.74076903 0.03355177 0.08809109
|
||
43 0.64727612 0.00323263 0.00000000 0.00000000 0.00000000
|
||
44 0.00323263 -0.64727612 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -4.58702815 -0.12277694 -0.32693726
|
||
46 -0.05052880 -0.00025235 0.00000000 0.00000000 0.00000000
|
||
47 -0.00025235 0.05052880 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.37734428 0.04352885 0.08404909
|
||
49 0.00000000 0.00000000 0.05555482 3.64575017 -3.37180772
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00065252 -0.00000326 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.05555482 3.64575017 -3.37180772
|
||
53 -0.00000326 0.00065252 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.06948301 3.65302321 -3.36125342
|
||
55 0.00000000 0.00000000 -0.09748515 3.40466406 -3.14670995
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00052673 0.00000263 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.09748515 3.40466406 -3.14670995
|
||
59 0.00000263 -0.00052673 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.10947512 3.39126777 -3.16562555
|
||
61 -0.35978575 -0.00179685 0.00000000 0.00000000 0.00000000
|
||
62 -0.00080357 0.16090108 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.13188674 0.02177746 0.06270509
|
||
64 -0.16090108 -0.00080357 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.16098570 -0.00080400 0.00000000 0.00000000 0.00000000
|
||
67 -0.00179685 0.35978575 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.13188674 0.02177746 0.06270509
|
||
69 -0.00080400 0.16098570 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.53297909 0.05082430 0.14321234
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01079318 0.04335606 -0.05847323 0.06256692 0.00142865
|
||
2 0.00496161 -0.00629461 -0.23353974 0.05931558 0.00483474
|
||
3 0.00761195 0.10433861 2.52466029 -0.53822653 0.05621520
|
||
4 0.00270264 -0.06789448 -1.96664388 0.43185697 -0.03834010
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00001812 -0.01954577 0.00318505 -0.17991759 0.65105199
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00006680 0.06965847 -0.01143086 0.64867391 -2.35153485
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|
||
12 0.00000000 0.00000000 0.04997915 -0.66903311 0.00000000
|
||
13 0.03363871 -0.53860919 0.00000000 0.00000000 0.21560373
|
||
14 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00003999 0.00000299 0.00000000
|
||
17 0.58850932 0.00988270 0.00000000 0.00000000 -0.01674023
|
||
18 0.00000000 0.00000000 0.00000299 -0.00003999 0.00000000
|
||
19 0.58977240 0.00200722 0.00000000 0.00000000 -0.03130400
|
||
20 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00003207 -0.00000240 0.00000000
|
||
23 -0.97255003 -0.01147313 0.00000000 0.00000000 0.02146591
|
||
24 0.00000000 0.00000000 -0.00000240 0.00003207 0.00000000
|
||
25 -0.97362252 -0.00442341 0.00000000 0.00000000 0.03542886
|
||
26 0.00000000 0.00000000 5.06702732 0.37852497 0.00000000
|
||
27 0.00000000 0.00000000 0.16928151 -2.26604351 0.00000000
|
||
28 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
||
29 0.00000000 0.00000000 2.26604351 0.16928151 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 2.26603846 0.16928114 0.00000000
|
||
32 0.00000000 0.00000000 0.37852497 -5.06702732 0.00000000
|
||
33 0.12903816 -1.88440361 0.00000000 0.00000000 0.64788514
|
||
34 0.00000000 0.00000000 0.16928114 -2.26603846 0.00000000
|
||
35 0.28836163 -4.21245971 0.00000000 0.00000000 1.45115349
|
||
36 -0.60203502 -5.79868513 0.00000000 0.00000000 -13.51272623
|
||
37 0.15240027 1.33287723 0.00000000 0.00000000 3.03695214
|
||
38 0.37442136 3.75960990 0.00000000 0.00000000 8.95076927
|
||
39 0.19115696 1.57363667 0.00000000 0.00000000 3.55804369
|
||
40 0.00000000 0.00000000 0.08448745 0.00631151 0.00000000
|
||
41 0.00000000 0.00000000 0.00631151 -0.08448745 0.00000000
|
||
42 0.04541450 0.46379851 0.00000000 0.00000000 -0.38712873
|
||
43 0.00000000 0.00000000 -0.58746265 -0.04388555 0.00000000
|
||
44 0.00000000 0.00000000 -0.04388555 0.58746265 0.00000000
|
||
45 -0.43005358 -3.27431877 0.00000000 0.00000000 2.69139121
|
||
46 0.00000000 0.00000000 0.04082233 0.00304957 0.00000000
|
||
47 0.00000000 0.00000000 0.00304957 -0.04082233 0.00000000
|
||
48 0.00237942 0.22196941 0.00000000 0.00000000 -0.18537769
|
||
49 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00068306 -0.00005103 0.00000000
|
||
52 0.02456093 0.23086272 0.00000000 0.00000000 0.53750495
|
||
53 0.00000000 0.00000000 -0.00005103 0.00068306 0.00000000
|
||
54 0.00613104 0.22399427 0.00000000 0.00000000 0.54249288
|
||
55 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00054091 0.00004041 0.00000000
|
||
58 -0.04284229 -0.36796591 0.00000000 0.00000000 -0.88080322
|
||
59 0.00000000 0.00000000 0.00004041 -0.00054091 0.00000000
|
||
60 -0.02593158 -0.36255903 0.00000000 0.00000000 -0.88495923
|
||
61 0.00000000 0.00000000 0.33268335 0.02485263 0.00000000
|
||
62 0.00000000 0.00000000 0.01111443 -0.14878052 0.00000000
|
||
63 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
||
64 0.00000000 0.00000000 0.14878052 0.01111443 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.14869543 0.01110808 0.00000000
|
||
67 0.00000000 0.00000000 0.02485263 -0.33268335 0.00000000
|
||
68 0.11767858 0.83211472 0.00000000 0.00000000 -0.68194656
|
||
69 0.00000000 0.00000000 0.01110808 -0.14869543 0.00000000
|
||
70 0.26024065 1.85980876 0.00000000 0.00000000 -1.52420044
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 1.24672437 56.27631133 52.02016282
|
||
2 0.00000000 0.00000000 -0.22208932 -27.28351209 -25.19430999
|
||
3 0.00000000 0.00000000 -0.95073676 -33.15238545 -30.73234655
|
||
4 0.00000000 0.00000000 -0.25790259 -15.86249390 -14.55211728
|
||
5 0.09975794 -0.02013479 0.00000000 0.00000000 0.00000000
|
||
6 0.02013479 0.09975794 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 0.74076903 -0.03355177 0.08809109
|
||
8 -0.63448931 0.12806306 0.00000000 0.00000000 0.00000000
|
||
9 -0.12806306 -0.63448931 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -4.58702815 0.12277694 -0.32693726
|
||
11 0.04953061 -0.00999708 0.00000000 0.00000000 0.00000000
|
||
12 0.00999708 0.04953061 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.37734428 -0.04352885 0.08404909
|
||
14 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00063963 0.00012910 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.05555482 3.64575017 3.37180772
|
||
18 -0.00012910 -0.00063963 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.06948301 3.65302321 3.36125342
|
||
20 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00051633 -0.00010421 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.09748515 3.40466407 3.14670995
|
||
24 0.00010421 0.00051633 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.10947512 3.39126777 3.16562555
|
||
26 0.35267825 -0.07118332 0.00000000 0.00000000 0.00000000
|
||
27 0.03183415 0.15772251 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
|
||
29 0.15772251 -0.03183415 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.15780546 -0.03185089 0.00000000 0.00000000 0.00000000
|
||
32 0.07118332 0.35267825 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.13188674 -0.02177746 0.06270509
|
||
34 0.03185089 0.15780546 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 2.53297909 -0.05082430 0.14321234
|
||
36 0.00000000 0.00000000 -2.16791509 51.79758917 -56.48464087
|
||
37 0.00000000 0.00000000 0.43648157 -25.11367513 27.35814536
|
||
38 0.00000000 0.00000000 1.53214149 -30.50606795 33.36133576
|
||
39 0.00000000 0.00000000 0.51790877 -14.60935397 15.81102278
|
||
40 -1.32835624 0.26811068 0.00000000 0.00000000 0.00000000
|
||
41 -0.26811068 -1.32835624 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.24602780 0.04071502 0.08503304
|
||
43 8.83458655 -1.78314139 0.00000000 0.00000000 0.00000000
|
||
44 1.78314139 8.83458655 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -8.06565739 -0.14937256 -0.31575053
|
||
46 -0.65347619 0.13189530 0.00000000 0.00000000 0.00000000
|
||
47 -0.13189530 -0.65347619 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.62420820 0.05032225 0.08017971
|
||
49 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00005027 0.00001015 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.09346223 3.35525761 -3.66080609
|
||
53 -0.00001015 -0.00005027 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.10409985 3.36338768 -3.65087643
|
||
55 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00004002 -0.00000808 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.15394151 3.13340860 -3.41644592
|
||
59 0.00000808 0.00004002 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.16309827 3.11848841 -3.43419943
|
||
61 -4.95575198 1.00025128 0.00000000 0.00000000 0.00000000
|
||
62 -0.44732597 -2.21627966 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
|
||
64 -2.21627966 0.44732597 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -2.21628604 0.44732726 0.00000000 0.00000000 0.00000000
|
||
67 -1.00025128 -4.95575198 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.01025951 0.02688453 0.06070702
|
||
69 -0.44732726 -2.21628604 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 4.49660257 0.06248737 0.13856093
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993807
|
||
2 0.04586560
|
||
3 0.24473316
|
||
4 0.35089494
|
||
5 0.47726975
|
||
6 0.47814289
|
||
7 0.47814289
|
||
8 0.54486606
|
||
9 0.54486606
|
||
10 0.57909515
|
||
11 1.12836801
|
||
12 1.22256943
|
||
13 1.80455577
|
||
14 1.82507595
|
||
15 1.82507595
|
||
16 1.89491583
|
||
17 1.89491583
|
||
18 1.94439791
|
||
19 2.06813975
|
||
20 2.06813975
|
||
21 2.06815217
|
||
22 2.06815217
|
||
23 2.07260481
|
||
24 2.11292280
|
||
25 2.11292280
|
||
26 2.11292599
|
||
27 2.11292599
|
||
28 2.11666759
|
||
29 3.05825492
|
||
30 3.13453333
|
||
31 4.40381394
|
||
32 4.43009698
|
||
33 4.43009698
|
||
34 4.47974561
|
||
35 4.47974561
|
||
36 4.53864979
|
||
37 6.05500402
|
||
38 6.05500402
|
||
39 6.05500513
|
||
40 6.05500513
|
||
41 6.05500550
|
||
42 6.05500550
|
||
43 6.05509725
|
||
44 6.08670693
|
||
45 6.08670693
|
||
46 6.08670765
|
||
47 6.08670765
|
||
48 6.08670779
|
||
49 6.08670779
|
||
50 6.08679740
|
||
51 8.12084177
|
||
52 8.12084177
|
||
53 8.12084365
|
||
54 8.12084365
|
||
55 8.12225889
|
||
56 8.16498398
|
||
57 8.16498398
|
||
58 8.16498505
|
||
59 8.16498505
|
||
60 8.16638911
|
||
61 9.64014314
|
||
62 9.68944214
|
||
63 9.69998253
|
||
64 9.69998253
|
||
65 9.70388278
|
||
66 9.74342942
|
||
67 9.74342942
|
||
68 9.76974514
|
||
69 22.36511822
|
||
70 22.51067405
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993807
|
||
2 0.04586560
|
||
3 0.24473316
|
||
4 0.35089494
|
||
5 0.47726975
|
||
6 0.47814289
|
||
7 0.47814289
|
||
8 0.54486606
|
||
9 0.54486606
|
||
10 0.57909515
|
||
11 1.12836801
|
||
12 1.22256943
|
||
13 1.80455577
|
||
14 1.82507595
|
||
15 1.82507595
|
||
16 1.89491583
|
||
17 1.89491583
|
||
18 1.94439791
|
||
19 2.06813975
|
||
20 2.06813975
|
||
21 2.06815217
|
||
22 2.06815217
|
||
23 2.07260481
|
||
24 2.11292280
|
||
25 2.11292280
|
||
26 2.11292599
|
||
27 2.11292599
|
||
28 2.11666759
|
||
29 3.05825492
|
||
30 3.13453333
|
||
31 4.40381394
|
||
32 4.43009698
|
||
33 4.43009698
|
||
34 4.47974561
|
||
35 4.47974561
|
||
36 4.53864979
|
||
37 6.05500402
|
||
38 6.05500402
|
||
39 6.05500513
|
||
40 6.05500513
|
||
41 6.05500550
|
||
42 6.05500550
|
||
43 6.05509725
|
||
44 6.08670693
|
||
45 6.08670693
|
||
46 6.08670765
|
||
47 6.08670765
|
||
48 6.08670779
|
||
49 6.08670779
|
||
50 6.08679740
|
||
51 8.12084177
|
||
52 8.12084177
|
||
53 8.12084365
|
||
54 8.12084365
|
||
55 8.12225889
|
||
56 8.16498398
|
||
57 8.16498398
|
||
58 8.16498505
|
||
59 8.16498505
|
||
60 8.16638911
|
||
61 9.64014314
|
||
62 9.68944214
|
||
63 9.69998253
|
||
64 9.69998253
|
||
65 9.70388278
|
||
66 9.74342942
|
||
67 9.74342942
|
||
68 9.76974514
|
||
69 22.36511822
|
||
70 22.51067405
|
||
|
||
Total CPU time for UHF = 1.645 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.694 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 | 0.547135 | 14.888310 |
|
||
| 2 | 0.547228 | 14.890844 |
|
||
| 3 | 0.788283 | 21.450271 |
|
||
| 4 | 0.788414 | 21.453851 |
|
||
| 5 | 0.855465 | 23.278390 |
|
||
| 6 | 0.856212 | 23.298718 |
|
||
| 7 | 1.012391 | 27.548561 |
|
||
| 8 | 1.019925 | 27.753578 |
|
||
| 9 | 1.036729 | 28.210822 |
|
||
| 10 | 1.036729 | 28.210822 |
|
||
| 11 | 1.041494 | 28.340501 |
|
||
| 12 | 1.041494 | 28.340501 |
|
||
| 13 | 1.047248 | 28.497074 |
|
||
| 14 | 1.047248 | 28.497074 |
|
||
| 15 | 1.047520 | 28.504461 |
|
||
| 16 | 1.047520 | 28.504461 |
|
||
| 17 | 1.100857 | 29.955855 |
|
||
| 18 | 1.102266 | 29.994188 |
|
||
| 19 | 1.704666 | 46.386323 |
|
||
| 20 | 1.704894 | 46.392518 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604008 -13.604008| 0.015217 0.015217| 0.964289 0.964289| -13.589334 -13.589334|
|
||
| 2| 1.248067 1.248067| -0.741063 -0.741063| 0.982734 0.982734| 0.519799 0.519799|
|
||
| 3| 6.659528 6.659528| -0.192125 -0.192125| 0.993180 0.993180| 6.468714 6.468714|
|
||
| 4| 9.548338 9.548338| -0.919724 -0.919724| 0.971291 0.971291| 8.655019 8.655019|
|
||
| 5| 12.987171 12.987171| -0.374847 -0.374847| 0.986810 0.986810| 12.617269 12.617269|
|
||
| 6| 13.010931 13.010931| -0.286420 -0.286420| 0.990634 0.990634| 12.727194 12.727194|
|
||
| 7| 13.010931 13.010931| -0.286420 -0.286420| 0.990634 0.990634| 12.727194 12.727194|
|
||
| 8| 14.826561 14.826561| -0.568244 -0.568244| 0.978628 0.978628| 14.270461 14.270461|
|
||
| 9| 14.826561 14.826561| -0.568244 -0.568244| 0.978628 0.978628| 14.270461 14.270461|
|
||
| 10| 15.757982 15.757982| -0.605461 -0.605461| 0.899788 0.899788| 15.213195 15.213195|
|
||
| 11| 30.704457 30.704457| -0.535332 -0.535332| 0.724448 0.724448| 30.316637 30.316637|
|
||
| 12| 33.267809 33.267809| -0.522680 -0.522680| 0.545259 0.545259| 32.982812 32.982812|
|
||
| 13| 49.104464 49.104464| -0.793443 -0.793443| 0.935627 0.935627| 48.362097 48.362097|
|
||
| 14| 49.662846 49.662846| -0.843488 -0.843488| 0.947718 0.947718| 48.863458 48.863458|
|
||
| 15| 49.662846 49.662846| -0.843488 -0.843488| 0.947718 0.947718| 48.863458 48.863458|
|
||
| 16| 51.563286 51.563286| -1.039749 -1.039749| 0.932463 0.932463| 50.593759 50.593759|
|
||
| 17| 51.563286 51.563286| -1.039749 -1.039749| 0.932463 0.932463| 50.593759 50.593759|
|
||
| 18| 52.909762 52.909762| -1.167571 -1.167571| 0.731305 0.731305| 52.055912 52.055912|
|
||
| 19| 56.276949 56.276949| -0.559351 -0.559351| 0.955538 0.955538| 55.742468 55.742468|
|
||
| 20| 56.276949 56.276949| -0.559351 -0.559351| 0.955538 0.955538| 55.742468 55.742468|
|
||
| 21| 56.277287 56.277287| -0.551363 -0.551363| 0.952988 0.952988| 55.751845 55.751845|
|
||
| 22| 56.277287 56.277287| -0.551363 -0.551363| 0.952988 0.952988| 55.751845 55.751845|
|
||
| 23| 56.398450 56.398450| -0.561421 -0.561421| 0.923788 0.923788| 55.879816 55.879816|
|
||
| 24| 57.495558 57.495558| -0.659233 -0.659233| 0.950783 0.950783| 56.868770 56.868770|
|
||
| 25| 57.495558 57.495558| -0.659233 -0.659233| 0.950783 0.950783| 56.868770 56.868770|
|
||
| 26| 57.495645 57.495645| -0.658315 -0.658315| 0.944203 0.944203| 56.874062 56.874062|
|
||
| 27| 57.495645 57.495645| -0.658315 -0.658315| 0.944203 0.944203| 56.874062 56.874062|
|
||
| 28| 57.597459 57.597459| -0.671509 -0.671509| 0.928427 0.928427| 56.974012 56.974012|
|
||
| 29| 83.219355 83.219355| 0.894864 0.894864| 0.361085 0.361085| 83.542477 83.542477|
|
||
| 30| 85.294996 85.294996| 0.352786 0.352786| 0.673353 0.673353| 85.532546 85.532546|
|
||
| 31| 119.833881 119.833881| -0.631914 -0.631914| 0.847637 0.847637| 119.298247 119.298247|
|
||
| 32| 120.549079 120.549079| -0.737947 -0.737947| 0.664282 0.664282| 120.058875 120.058875|
|
||
| 33| 120.549079 120.549079| -0.737947 -0.737947| 0.664282 0.664282| 120.058875 120.058875|
|
||
| 34| 121.900087 121.900087| -0.753893 -0.753893| 0.859006 0.859006| 121.252488 121.252488|
|
||
| 35| 121.900087 121.900087| -0.753893 -0.753893| 0.859006 0.859006| 121.252488 121.252488|
|
||
| 36| 123.502951 123.502951| -0.794958 -0.794958| 0.884727 0.884727| 122.799630 122.799630|
|
||
| 37| 164.765052 164.765052| -0.765855 -0.765855| 0.959750 0.959750| 164.030022 164.030022|
|
||
| 38| 164.765052 164.765052| -0.765855 -0.765855| 0.959750 0.959750| 164.030022 164.030022|
|
||
| 39| 164.765082 164.765082| -0.765376 -0.765376| 0.959735 0.959735| 164.030524 164.030524|
|
||
| 40| 164.765082 164.765082| -0.765376 -0.765376| 0.959735 0.959735| 164.030524 164.030524|
|
||
| 41| 164.765092 164.765092| -0.764731 -0.764731| 0.959694 0.959694| 164.031184 164.031184|
|
||
| 42| 164.765092 164.765092| -0.764731 -0.764731| 0.959694 0.959694| 164.031184 164.031184|
|
||
| 43| 164.767589 164.767589| -0.764499 -0.764499| 0.959600 0.959600| 164.033975 164.033975|
|
||
| 44| 165.627732 165.627732| -0.804238 -0.804238| 0.957634 0.957634| 164.857566 164.857566|
|
||
| 45| 165.627732 165.627732| -0.804238 -0.804238| 0.957634 0.957634| 164.857566 164.857566|
|
||
| 46| 165.627751 165.627751| -0.803332 -0.803332| 0.957108 0.957108| 164.858876 164.858876|
|
||
| 47| 165.627751 165.627751| -0.803332 -0.803332| 0.957108 0.957108| 164.858876 164.858876|
|
||
| 48| 165.627755 165.627755| -0.803755 -0.803755| 0.957617 0.957617| 164.858065 164.858065|
|
||
| 49| 165.627755 165.627755| -0.803755 -0.803755| 0.957617 0.957617| 164.858065 164.858065|
|
||
| 50| 165.630194 165.630194| -0.802727 -0.802727| 0.957297 0.957297| 164.861746 164.861746|
|
||
| 51| 220.979360 220.979360| -2.232866 -2.232866| 0.867300 0.867300| 219.042796 219.042796|
|
||
| 52| 220.979360 220.979360| -2.232866 -2.232866| 0.867300 0.867300| 219.042796 219.042796|
|
||
| 53| 220.979411 220.979411| -2.222366 -2.222366| 0.862016 0.862016| 219.063697 219.063697|
|
||
| 54| 220.979411 220.979411| -2.222366 -2.222366| 0.862016 0.862016| 219.063697 219.063697|
|
||
| 55| 221.017922 221.017922| -2.225079 -2.225079| 0.863008 0.863008| 219.097662 219.097662|
|
||
| 56| 222.180531 222.180531| -2.327146 -2.327146| 0.860743 0.860743| 220.177457 220.177457|
|
||
| 57| 222.180531 222.180531| -2.327146 -2.327146| 0.860743 0.860743| 220.177457 220.177457|
|
||
| 58| 222.180560 222.180560| -2.318261 -2.318261| 0.859819 0.859819| 220.187275 220.187275|
|
||
| 59| 222.180560 222.180560| -2.318261 -2.318261| 0.859819 0.859819| 220.187275 220.187275|
|
||
| 60| 222.218766 222.218766| -2.324940 -2.324940| 0.847818 0.847818| 220.247640 220.247640|
|
||
| 61| 262.321656 262.321656| -2.753205 -2.753205| 0.874341 0.874341| 259.914417 259.914417|
|
||
| 62| 263.663150 263.663150| -1.847560 -1.847560| 0.921902 0.921902| 261.959881 261.959881|
|
||
| 63| 263.949969 263.949969| -1.707432 -1.707432| 0.928365 0.928365| 262.364848 262.364848|
|
||
| 64| 263.949969 263.949969| -1.707432 -1.707432| 0.928365 0.928365| 262.364848 262.364848|
|
||
| 65| 264.056100 264.056100| -2.714762 -2.714762| 0.889689 0.889689| 261.640808 261.640808|
|
||
| 66| 265.132219 265.132219| -1.776294 -1.776294| 0.925665 0.925665| 263.487965 263.487965|
|
||
| 67| 265.132219 265.132219| -1.776294 -1.776294| 0.925665 0.925665| 263.487965 263.487965|
|
||
| 68| 265.848306 265.848306| -1.854503 -1.854503| 0.920587 0.920587| 264.141075 264.141075|
|
||
| 69| 608.585865 608.585865| -0.921270 -0.921270| 0.968431 0.968431| 607.693679 607.693679|
|
||
| 70| 612.546641 612.546641| -1.078726 -1.078726| 0.956407 0.956407| 611.514940 611.514940|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.589334 eV
|
||
UG0W0 LUMO energy: 0.519799 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109133 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028224 au
|
||
RPA@UG0W0 correlation energy: -0.028315 au
|
||
GM@UG0W0 total energy : -1.054063 au
|
||
GM@UG0W0 correlation energy: -0.054154 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.368305 | 10.022098 |
|
||
| 2 | 0.368394 | 10.024516 |
|
||
| 3 | 0.480931 | 13.086809 |
|
||
| 4 | 0.481652 | 13.106422 |
|
||
| 5 | 0.581235 | 15.816206 |
|
||
| 6 | 0.590565 | 16.070088 |
|
||
| 7 | 0.605982 | 16.489622 |
|
||
| 8 | 0.605982 | 16.489622 |
|
||
| 9 | 0.611448 | 16.638341 |
|
||
| 10 | 0.611448 | 16.638341 |
|
||
| 11 | 0.712811 | 19.396565 |
|
||
| 12 | 0.713954 | 19.427685 |
|
||
| 13 | 0.881967 | 23.999554 |
|
||
| 14 | 0.881967 | 23.999554 |
|
||
| 15 | 0.881995 | 24.000294 |
|
||
| 16 | 0.881995 | 24.000294 |
|
||
| 17 | 0.886147 | 24.113278 |
|
||
| 18 | 0.886733 | 24.129222 |
|
||
| 19 | 1.246870 | 33.929073 |
|
||
| 20 | 1.246895 | 33.929733 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.368482 0.135779 0.033347
|
||
3 0.000000 -0.000000 -0.167303 0.027990 0.008974
|
||
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 -0.000000 -0.000000 1.220527 1.489687 0.577239
|
||
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
8 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
9 1.334516 0.046093 0.000000 1.783059 0.726832
|
||
10 -0.046093 1.334516 0.000000 1.783059 0.726832
|
||
11 -0.000000 -0.000000 -0.414413 0.171738 0.081611
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.015692 -0.002898 0.000000 0.000255 0.000150
|
||
14 0.002898 0.015692 0.000000 0.000255 0.000150
|
||
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 -0.049861 0.002486 0.001470
|
||
19 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 0.000000 -0.000000 -0.009232 0.000085 0.000071
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.022098 eV f = 0.0000 <S**2> = 0.2644
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697454
|
||
1A -> 3A = 0.105453
|
||
1B -> 2B = -0.697454
|
||
1B -> 3B = -0.105453
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.024516 eV f = 0.0333 <S**2> = 0.2754
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698014
|
||
1B -> 2B = 0.698014
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.086809 eV f = 0.0090 <S**2> = 0.9550
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.695360
|
||
1B -> 3B = 0.695360
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.106422 eV f = 0.0000 <S**2> = 0.9547
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.101959
|
||
1A -> 3A = 0.694429
|
||
1B -> 2B = 0.101959
|
||
1B -> 3B = -0.694429
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.816206 eV f = 0.5772 <S**2> = 0.9158
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.466282
|
||
1A -> 5A = 0.489517
|
||
1A -> 10A = -0.189285
|
||
1B -> 4B = 0.466282
|
||
1B -> 5B = -0.489517
|
||
1B -> 10B = -0.189285
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.070088 eV f = 0.0000 <S**2> = 0.9113
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.480200
|
||
1A -> 5A = -0.477907
|
||
1A -> 10A = 0.188801
|
||
1B -> 4B = 0.480200
|
||
1B -> 5B = -0.477907
|
||
1B -> 10B = -0.188801
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.489622 eV f = 0.0000 <S**2> = 1.0007
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.700827
|
||
1B -> 6B = -0.165114
|
||
1B -> 7B = 0.686390
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.489622 eV f = 0.0000 <S**2> = 1.0007
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.700827
|
||
1B -> 6B = -0.686390
|
||
1B -> 7B = -0.165114
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.638341 eV f = 0.7268 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.691856
|
||
1A -> 7A = -0.139529
|
||
1B -> 6B = 0.218182
|
||
1B -> 7B = -0.671215
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.638341 eV f = 0.7268 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.139529
|
||
1A -> 7A = -0.691856
|
||
1B -> 6B = 0.671215
|
||
1B -> 7B = 0.218182
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.396565 eV f = 0.0816 <S**2> = 0.8774
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.528119
|
||
1A -> 5A = -0.447359
|
||
1A -> 10A = 0.139630
|
||
1B -> 4B = 0.528119
|
||
1B -> 5B = 0.447359
|
||
1B -> 10B = 0.139630
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.427685 eV f = 0.0000 <S**2> = 0.8804
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.515689
|
||
1A -> 5A = 0.459097
|
||
1A -> 10A = -0.147572
|
||
1B -> 4B = 0.515689
|
||
1B -> 5B = 0.459097
|
||
1B -> 10B = 0.147572
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 23.999554 eV f = 0.0001 <S**2> = 1.0004
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.706129
|
||
1B -> 8B = 0.697355
|
||
1B -> 9B = -0.111755
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 23.999554 eV f = 0.0001 <S**2> = 1.0004
|
||
-------------------------------------------------------------
|
||
1A -> 9A = -0.706129
|
||
1B -> 8B = 0.111755
|
||
1B -> 9B = 0.697355
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.000294 eV f = 0.0000 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.703513
|
||
1B -> 8B = 0.703802
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.000294 eV f = 0.0000 <S**2> = 0.9993
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.703513
|
||
1B -> 9B = 0.703802
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.113278 eV f = 0.0000 <S**2> = 1.0036
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.236225
|
||
1A -> 10A = 0.663566
|
||
1B -> 5B = 0.236225
|
||
1B -> 10B = -0.663566
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.129222 eV f = 0.0015 <S**2> = 0.9894
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.231402
|
||
1A -> 10A = 0.665204
|
||
1B -> 5B = -0.231402
|
||
1B -> 10B = 0.665204
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.929073 eV f = 0.0000 <S**2> = 1.0003
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704458
|
||
1B -> 11B = -0.704458
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.929733 eV f = 0.0001 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704425
|
||
1B -> 11B = -0.704425
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.156674
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999093097
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.470 seconds
|
||
|
||
Total CPU time for QuAcK = 18.632 seconds
|
||
|