2742 lines
198 KiB
Plaintext
2742 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.622211 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 4.6298290074
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------------------
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Nuclear repulsion energy = 0.2159906982
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
|
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0.0898900000 1.0000000000
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p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
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Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
|
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Exponents Contraction
|
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0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
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Exponents Contraction
|
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1.3970000000 1.0000000000
|
||
------------------
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Number of shells 20
|
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------------------
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
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|
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Total CPU time for reading integrals = 1.167 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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* 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 | -0.8577771443 | -0.4343113553 | 1.000000 |
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| 2 | -0.8960616999 | -0.4182154748 | 0.051747 |
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||
| 3 | -0.9336638812 | -0.4625119365 | 0.066061 |
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||
| 4 | -0.9743431100 | -0.5301980555 | 0.052876 |
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||
| 5 | -0.9939496775 | -0.5781216160 | 0.028629 |
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||
| 6 | -0.9993691582 | -0.6020827319 | 0.013013 |
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||
| 7 | -1.0005446323 | -0.6129953919 | 0.005597 |
|
||
| 8 | -1.0007785736 | -0.6178822108 | 0.002378 |
|
||
| 9 | -1.0008238149 | -0.6200600968 | 0.001021 |
|
||
| 10 | -1.0008324844 | -0.6210269799 | 0.000441 |
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||
| 11 | -1.0008341415 | -0.6214547294 | 0.000191 |
|
||
| 12 | -1.0008344580 | -0.6216434171 | 0.000084 |
|
||
| 13 | -1.0008345185 | -0.6217264628 | 0.000037 |
|
||
| 14 | -1.0008345300 | -0.6217629510 | 0.000016 |
|
||
| 15 | -1.0008345323 | -0.6217789628 | 0.000007 |
|
||
| 16 | -1.0008345327 | -0.6217859825 | 0.000003 |
|
||
| 17 | -1.0008345328 | -0.6217890579 | 0.000001 |
|
||
| 18 | -1.0008345328 | -0.6217904045 | 0.000001 |
|
||
| 19 | -1.0008345328 | -0.6217909940 | 0.000000 |
|
||
| 20 | -1.0008345328 | -0.6217912520 | 0.000000 |
|
||
| 21 | -1.0008345328 | -0.6217913648 | 0.000000 |
|
||
----------------------------------------------------------
|
||
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-------------------------------------------------
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Summary
|
||
-------------------------------------------------
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||
One-electron energy: -1.4342980520 au
|
||
One-electron a energy: -0.7171490260 au
|
||
One-electron b energy: -0.7171490260 au
|
||
Kinetic energy: 0.9930272593 au
|
||
Kinetic a energy: 0.4965136297 au
|
||
Kinetic b energy: 0.4965136297 au
|
||
Potential energy: -2.4273253113 au
|
||
Potential a energy: -1.2136626557 au
|
||
Potential b energy: -1.2136626557 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2174728210 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.2174728210 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.8392641858 au
|
||
Hartree aa energy: 0.3108956824 au
|
||
Hartree ab energy: 0.2174728210 au
|
||
Hartree bb energy: 0.3108956824 au
|
||
Exchange energy: -0.6217913648 au
|
||
Exchange a energy: -0.3108956824 au
|
||
Exchange b energy: -0.3108956824 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2168252310 au
|
||
Nuclear repulsion: 0.2159906982 au
|
||
UHF energy: -1.0008345328 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.596882 eV
|
||
UHF LUMO a energy: 1.418885 eV
|
||
UHF HOMOa-LUMOa gap: 15.015766 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.596882 eV
|
||
UHF LUMO b energy: 1.418885 eV
|
||
UHF HOMOb-LUMOb gap : 15.015766 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.212577
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.973874
|
||
-------------------------------------------------
|
||
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 0.03583627 -0.73573836 0.03074183 -0.00142897 -0.13615392
|
||
2 -0.00333306 -0.02149294 -0.01354983 -0.37768784 0.06054536
|
||
3 -0.01146986 0.77730219 0.07128050 3.09171586 -0.46261489
|
||
4 -0.00508008 -0.90822579 0.31380249 -2.02450507 0.21765150
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00021658 -0.00204805 0.04676233 0.07443292 0.35935580
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00075771 0.00810791 -0.17759634 -0.26894707 -1.30450905
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00284490 -0.00156160 0.12896583 0.16166453 0.75809354
|
||
14 0.00018780 -0.00873405 0.00009454 -0.02569066 0.00301327
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00018780 -0.00873405 0.00009454 -0.02569066 0.00301327
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00010868 -0.00850058 -0.00350935 -0.02525485 0.00420459
|
||
20 0.00007531 -0.07758315 -0.01704480 -0.33249478 0.05207461
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00007531 -0.07758315 -0.01704480 -0.33249478 0.05207461
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00130495 -0.07832212 0.00433623 -0.33148092 0.05739093
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00003229 -0.00140822 0.03068236 0.04840657 0.23481993
|
||
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 -0.00003229 -0.00140822 0.03068236 0.04840657 0.23481993
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00005397 -0.00322219 0.06916783 0.10792112 0.52365145
|
||
36 1.00723262 0.13956407 -0.09815223 -0.05965131 -0.08177117
|
||
37 -0.00549747 -0.00210471 -0.25837545 0.00217300 0.00738277
|
||
38 -0.00620466 0.05356767 2.69360403 -0.08783326 -0.16522359
|
||
39 -0.00218043 0.09725057 -2.16469929 0.41966805 0.13113302
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00061816 0.00552573 -0.04646736 -0.08918869 -0.43479834
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00223845 -0.01282533 0.16445548 0.32936229 1.56121282
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00166789 0.01600140 -0.11396436 -0.23516536 -0.97845477
|
||
49 0.00073975 -0.00030138 -0.02409545 0.00151005 0.00053713
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00073975 -0.00030138 -0.02409545 0.00151005 0.00053713
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00066233 -0.00109049 -0.02379640 -0.00283515 0.00316482
|
||
55 0.00057326 -0.00611532 -0.28258752 -0.00353592 0.02033379
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00057326 -0.00611532 -0.28258752 -0.00353592 0.02033379
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00096088 -0.00312133 -0.28131120 0.02433022 0.01700471
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00037408 0.00307913 -0.02996660 -0.05781073 -0.28254720
|
||
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 -0.00037408 0.00307913 -0.02996660 -0.05781073 -0.28254720
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00088985 0.00697514 -0.06682662 -0.13043168 -0.63027952
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.16134540
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.07990496
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.67862271
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.71384390
|
||
5 -0.27819098 0.23320300 -0.69682585 0.07142601 0.00000000
|
||
6 -0.23320300 -0.27819098 -0.07142601 -0.69682585 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.67369073
|
||
8 1.01374679 -0.84980752 2.53744133 -0.26009270 0.00000000
|
||
9 0.84980752 1.01374679 0.26009270 2.53744133 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.45869726
|
||
11 -0.51787440 0.43412573 -1.38479591 0.14194429 0.00000000
|
||
12 -0.43412573 -0.51787440 -0.14194429 -1.38479591 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.48635664
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00234478 -0.00196559 -0.00193180 0.00019801 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
||
18 0.00196559 0.00234478 -0.00019801 -0.00193180 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01008493
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01162774 0.00974735 0.00965602 -0.00098976 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
||
24 -0.00974735 -0.01162774 0.00098976 0.00965602 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.02805528
|
||
26 -0.40643626 0.34070894 -1.01562736 0.10410379 0.00000000
|
||
27 -0.15236967 -0.18176382 -0.04655663 -0.45420236 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.43492252
|
||
29 -0.18176382 0.15236967 -0.45420236 0.04655663 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.18284474 0.15327579 -0.45338502 0.04647285 0.00000000
|
||
32 -0.34070894 -0.40643626 -0.10410379 -1.01562736 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.43492252
|
||
34 -0.15327579 -0.18284474 -0.04647285 -0.45338502 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.97221546
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.24010834
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.11252754
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.83825159
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.73222642
|
||
40 -0.49542065 0.41530311 0.32442693 -0.03325439 0.00000000
|
||
41 -0.41530311 -0.49542065 0.03325439 0.32442693 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.54873135
|
||
43 1.78897223 -1.49966646 -1.16850558 0.11977411 0.00000000
|
||
44 1.49966646 1.78897223 -0.11977411 -1.16850558 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.98504862
|
||
46 -1.00457835 0.84212177 0.71376198 -0.07316200 0.00000000
|
||
47 -0.84212177 -1.00457835 0.07316200 0.71376198 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.27589372
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00118673 0.00099482 -0.00388656 0.00039838 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
||
53 -0.00099482 -0.00118673 -0.00039838 -0.00388656 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01238984
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00612933 -0.00513812 0.02008039 -0.00205828 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
||
59 0.00513812 0.00612933 0.00205828 0.02008039 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03890444
|
||
61 -0.72115419 0.60453188 0.47078328 -0.04825621 0.00000000
|
||
62 -0.27035488 -0.32250996 0.02158083 0.21054069 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.35282292
|
||
64 -0.32250996 0.27035488 0.21054069 -0.02158083 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.32309376 0.27084427 0.20879853 -0.02140226 0.00000000
|
||
67 -0.60453188 -0.72115419 0.04825621 0.47078328 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.35282292
|
||
69 -0.27084427 -0.32309376 0.02140226 0.20879853 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.78818170
|
||
11 12 13 14 15
|
||
1 -1.07142928 2.74603153 0.00000000 0.00000000 0.06596293
|
||
2 -0.42385784 1.23067806 0.00000000 0.00000000 0.10769018
|
||
3 2.24097982 -6.27028277 0.00000000 0.00000000 -0.21461126
|
||
4 -0.05700044 0.63999229 0.00000000 0.00000000 0.33041070
|
||
5 0.00000000 0.00000000 -0.35035213 0.66350157 0.00000000
|
||
6 0.00000000 0.00000000 -0.66350157 -0.35035213 0.00000000
|
||
7 -0.18279105 -0.08592938 0.00000000 0.00000000 1.06397979
|
||
8 0.00000000 0.00000000 1.32224803 -2.50409105 0.00000000
|
||
9 0.00000000 0.00000000 2.50409105 1.32224803 0.00000000
|
||
10 0.66297779 0.31560322 0.00000000 0.00000000 -4.01854806
|
||
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|
||
62 -0.28649635 0.41599795 0.00000000 0.00000000 0.00000000
|
||
63 -0.00000000 0.00000000 -1.31462094 0.09509861 -0.04956047
|
||
64 -0.41599795 -0.28649635 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.42493886 -0.29265392 0.00000000 0.00000000 0.00000000
|
||
67 -0.64062531 0.93019970 0.00000000 0.00000000 0.00000000
|
||
68 -0.00000000 0.00000000 -1.31462094 0.09509861 -0.04956047
|
||
69 -0.29265392 0.42493886 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000000 0.00000000 -2.96997188 0.18072479 -0.06781875
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.00723262 -0.13956407 0.09815223 -0.05965131 -0.08177117
|
||
2 -0.00549747 0.00210471 0.25837545 0.00217300 0.00738277
|
||
3 -0.00620466 -0.05356767 -2.69360403 -0.08783326 -0.16522359
|
||
4 -0.00218043 -0.09725057 2.16469929 0.41966805 0.13113302
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00061816 0.00552573 -0.04646736 0.08918869 0.43479834
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -0.00223845 -0.01282533 0.16445548 -0.32936229 -1.56121282
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00166789 0.01600140 -0.11396436 0.23516536 0.97845477
|
||
14 0.00073975 0.00030138 0.02409545 0.00151005 0.00053713
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00073975 0.00030138 0.02409545 0.00151005 0.00053713
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00066233 0.00109049 0.02379640 -0.00283515 0.00316482
|
||
20 0.00057326 0.00611532 0.28258752 -0.00353592 0.02033379
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00057326 0.00611532 0.28258752 -0.00353592 0.02033379
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00096088 0.00312133 0.28131120 0.02433022 0.01700471
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00037408 0.00307913 -0.02996660 0.05781073 0.28254720
|
||
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 0.00037408 0.00307913 -0.02996660 0.05781073 0.28254720
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00088985 0.00697514 -0.06682662 0.13043168 0.63027952
|
||
36 0.03583627 0.73573836 -0.03074183 -0.00142897 -0.13615392
|
||
37 -0.00333306 0.02149294 0.01354983 -0.37768784 0.06054536
|
||
38 -0.01146986 -0.77730219 -0.07128050 3.09171586 -0.46261489
|
||
39 -0.00508008 0.90822579 -0.31380249 -2.02450507 0.21765150
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -0.00021658 -0.00204805 0.04676233 -0.07443292 -0.35935580
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00075771 0.00810791 -0.17759634 0.26894707 1.30450905
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00284490 -0.00156160 0.12896583 -0.16166453 -0.75809354
|
||
49 0.00018780 0.00873405 -0.00009454 -0.02569066 0.00301327
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00018780 0.00873405 -0.00009454 -0.02569066 0.00301327
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00010868 0.00850058 0.00350935 -0.02525485 0.00420459
|
||
55 0.00007531 0.07758315 0.01704480 -0.33249478 0.05207461
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00007531 0.07758315 0.01704480 -0.33249478 0.05207461
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00130495 0.07832212 -0.00433623 -0.33148092 0.05739093
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00003229 -0.00140822 0.03068236 -0.04840657 -0.23481993
|
||
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 0.00003229 -0.00140822 0.03068236 -0.04840657 -0.23481993
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -0.00005397 -0.00322219 0.06916783 -0.10792112 -0.52365145
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.24010834
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11252754
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.83825159
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.73222642
|
||
5 -0.60153402 -0.23680184 0.15438073 -0.28727213 0.00000000
|
||
6 -0.23680184 0.60153402 0.28727213 0.15438073 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.54873135
|
||
8 2.17214939 0.85509539 -0.55604123 1.03468318 0.00000000
|
||
9 0.85509539 -2.17214939 -1.03468318 -0.55604123 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.98504862
|
||
11 -1.21974742 -0.48016973 0.33964843 -0.63201881 0.00000000
|
||
12 -0.48016973 1.21974742 0.63201881 0.33964843 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 1.27589372
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00144092 0.00056724 0.00184944 -0.00344145 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00351631
|
||
18 0.00056724 -0.00144092 0.00344145 0.00184944 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01238984
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00744216 -0.00292971 -0.00955539 0.01778070 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 0.10367157
|
||
24 -0.00292971 0.00744216 -0.01778070 -0.00955539 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03890444
|
||
26 -0.87561707 -0.34469826 0.22402539 -0.41686711 0.00000000
|
||
27 -0.15415375 0.39158786 0.18642864 0.10018720 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.35282292
|
||
29 -0.39158786 -0.15415375 0.10018720 -0.18642864 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.39229671 -0.15443280 0.09935818 -0.18488600 0.00000000
|
||
32 -0.34469826 0.87561707 0.41686711 0.22402539 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 0.35282292
|
||
34 -0.15443280 0.39229671 0.18488600 0.09935818 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.78818170
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.16134540
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.07990496
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.67862271
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.71384390
|
||
40 -0.33777627 -0.13297010 -0.33158926 0.61702229 0.00000000
|
||
41 -0.13297010 0.33777627 -0.61702229 -0.33158926 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.67369073
|
||
43 1.23087963 0.48455207 1.20745850 -2.24684238 0.00000000
|
||
44 0.48455207 -1.23087963 2.24684238 1.20745850 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.45869726
|
||
46 -0.62879711 -0.24753431 -0.65896443 1.22620299 0.00000000
|
||
47 -0.24753431 0.62879711 -1.22620299 -0.65896443 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 1.48635664
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00284701 -0.00112076 0.00091926 -0.00171056 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00265018
|
||
53 -0.00112076 0.00284701 0.00171056 0.00091926 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01008493
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01411827 0.00555784 -0.00459488 0.00855017 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.07859900
|
||
59 0.00555784 -0.01411827 -0.00855017 -0.00459488 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02805528
|
||
61 -0.49349021 -0.19426896 -0.48329310 0.89931325 0.00000000
|
||
62 -0.08687972 0.22069553 -0.40218511 -0.21613525 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 0.43492252
|
||
64 -0.22069553 -0.08687972 -0.21613525 0.40218511 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.22200797 -0.08739638 -0.21574631 0.40146137 0.00000000
|
||
67 -0.19426896 0.49349021 -0.89931325 -0.48329310 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 0.43492252
|
||
69 -0.08739638 0.22200797 -0.40146137 -0.21574631 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.97221546
|
||
11 12 13 14 15
|
||
1 -2.62670192 -1.11929136 0.00000000 0.00000000 0.07706593
|
||
2 -1.20462880 -0.56066971 0.00000000 0.00000000 0.11115117
|
||
3 6.14906626 2.77966690 0.00000000 0.00000000 -0.33412447
|
||
4 -0.62096766 -0.43738758 0.00000000 0.00000000 0.34135981
|
||
5 0.00000000 0.00000000 -1.47467611 -1.40070121 0.00000000
|
||
6 0.00000000 0.00000000 -1.40070121 1.47467611 0.00000000
|
||
7 -0.05775299 0.19137251 0.00000000 0.00000000 1.95448823
|
||
8 0.00000000 0.00000000 5.59872972 5.31787790 0.00000000
|
||
9 0.00000000 0.00000000 5.31787790 -5.59872972 0.00000000
|
||
10 0.20742490 -0.69745720 0.00000000 0.00000000 -7.43722773
|
||
11 0.00000000 0.00000000 -1.04972624 -0.99706831 0.00000000
|
||
12 0.00000000 0.00000000 -0.99706831 1.04972624 0.00000000
|
||
13 -0.06068532 0.21400000 0.00000000 0.00000000 1.63183855
|
||
14 -0.05156947 -0.03010595 0.00000000 0.00000000 -0.01697293
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00970835 0.00922134 0.00000000
|
||
17 -0.05156947 -0.03010595 0.00000000 0.00000000 -0.01697293
|
||
18 0.00000000 0.00000000 0.00922134 -0.00970835 0.00000000
|
||
19 -0.05830073 -0.00882920 0.00000000 0.00000000 0.03179210
|
||
20 -0.89158202 -0.35733375 0.00000000 0.00000000 0.12586003
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.06430712 -0.06108125 0.00000000
|
||
23 -0.89158202 -0.35733375 0.00000000 0.00000000 0.12586003
|
||
24 0.00000000 0.00000000 -0.06108125 0.06430712 0.00000000
|
||
25 -0.85286164 -0.49782230 0.00000000 0.00000000 -0.24245850
|
||
26 0.00000000 0.00000000 -2.17973304 -2.07039002 0.00000000
|
||
27 0.00000000 0.00000000 -0.92590657 0.97480625 0.00000000
|
||
28 -0.03948765 0.12722444 0.00000000 0.00000000 1.28352856
|
||
29 0.00000000 0.00000000 -0.97480625 -0.92590657 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.97619110 -0.92722195 0.00000000
|
||
32 0.00000000 0.00000000 -2.07039002 2.17973304 0.00000000
|
||
33 -0.03948765 0.12722444 0.00000000 0.00000000 1.28352856
|
||
34 0.00000000 0.00000000 -0.92722195 0.97619110 0.00000000
|
||
35 -0.08580834 0.27842025 0.00000000 0.00000000 2.87057507
|
||
36 -1.07142928 2.74603153 0.00000000 0.00000000 -0.06596293
|
||
37 -0.42385784 1.23067806 0.00000000 0.00000000 -0.10769018
|
||
38 2.24097982 -6.27028277 0.00000000 0.00000000 0.21461126
|
||
39 -0.05700044 0.63999229 0.00000000 0.00000000 -0.33041070
|
||
40 0.00000000 0.00000000 -0.54402639 -0.51673613 0.00000000
|
||
41 0.00000000 0.00000000 -0.51673613 0.54402639 0.00000000
|
||
42 0.18279105 0.08592938 0.00000000 0.00000000 1.06397979
|
||
43 0.00000000 0.00000000 2.05318524 1.95019030 0.00000000
|
||
44 0.00000000 0.00000000 1.95019030 -2.05318524 0.00000000
|
||
45 -0.66297779 -0.31560322 0.00000000 0.00000000 -4.01854806
|
||
46 0.00000000 0.00000000 -0.32946989 -0.31294253 0.00000000
|
||
47 0.00000000 0.00000000 -0.31294253 0.32946989 0.00000000
|
||
48 0.23300519 0.09530932 0.00000000 0.00000000 0.98765850
|
||
49 -0.01593425 0.05946830 0.00000000 0.00000000 0.01695914
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.02043803 -0.01941279 0.00000000
|
||
52 -0.01593425 0.05946830 0.00000000 0.00000000 0.01695914
|
||
53 0.00000000 0.00000000 -0.01941279 0.02043803 0.00000000
|
||
54 -0.03363890 0.05201713 0.00000000 0.00000000 -0.02832469
|
||
55 -0.36794742 0.92306660 0.00000000 0.00000000 -0.09659634
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.13181844 0.12520597 0.00000000
|
||
58 -0.36794742 0.92306660 0.00000000 0.00000000 -0.09659634
|
||
59 0.00000000 0.00000000 0.12520597 -0.13181844 0.00000000
|
||
60 -0.25949384 0.97582216 0.00000000 0.00000000 0.25983087
|
||
61 0.00000000 0.00000000 -0.80439826 -0.76404683 0.00000000
|
||
62 0.00000000 0.00000000 -0.34169213 0.35973784 0.00000000
|
||
63 0.12176010 0.05614416 0.00000000 0.00000000 0.69380494
|
||
64 0.00000000 0.00000000 -0.35973784 -0.34169213 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.36305792 -0.34484567 0.00000000
|
||
67 0.00000000 0.00000000 -0.76404683 0.80439826 0.00000000
|
||
68 0.12176010 0.05614416 0.00000000 0.00000000 0.69380494
|
||
69 0.00000000 0.00000000 -0.34484567 0.36305792 0.00000000
|
||
70 0.26670546 0.12380211 0.00000000 0.00000000 1.55265644
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.16991594 -0.10197766 0.00000000
|
||
2 0.00000000 0.00000000 0.07650384 -0.12722062 0.00000000
|
||
3 0.00000000 0.00000000 -0.54282515 0.23234915 0.00000000
|
||
4 0.00000000 0.00000000 0.01081704 -0.12428773 0.00000000
|
||
5 -0.62884928 -0.58702249 0.00000000 0.00000000 0.13350396
|
||
6 -0.58702249 0.62884928 0.00000000 0.00000000 0.14905165
|
||
7 0.00000000 0.00000000 0.79160890 0.68906407 0.00000000
|
||
8 2.38941643 2.23048867 0.00000000 0.00000000 -0.51401607
|
||
9 2.23048867 -2.38941643 0.00000000 0.00000000 -0.57387767
|
||
10 0.00000000 0.00000000 -3.04620602 -2.60973556 0.00000000
|
||
11 -0.49849829 -0.46534157 0.00000000 0.00000000 0.10931854
|
||
12 -0.46534157 0.49849829 0.00000000 0.00000000 0.12204963
|
||
13 0.00000000 0.00000000 0.48916852 0.46369318 0.00000000
|
||
14 0.00000000 0.00000000 0.03889030 -0.04316483 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.03148287 -0.02938885 0.00000000 0.00000000 0.07742210
|
||
17 0.00000000 0.00000000 0.03889030 -0.04316483 0.00000000
|
||
18 -0.02938885 0.03148287 0.00000000 0.00000000 0.08643857
|
||
19 0.00000000 0.00000000 -0.06041788 0.09122231 0.00000000
|
||
20 0.00000000 0.00000000 -0.14913184 0.32572686 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.21691671 0.20248888 0.00000000 0.00000000 -0.56189717
|
||
23 0.00000000 0.00000000 -0.14913184 0.32572686 0.00000000
|
||
24 0.20248888 -0.21691671 0.00000000 0.00000000 -0.62733493
|
||
25 0.00000000 0.00000000 0.58614806 -0.58325182 0.00000000
|
||
26 -0.92830330 -0.86655886 0.00000000 0.00000000 0.19599218
|
||
27 -0.38753691 0.41514986 0.00000000 0.00000000 0.09785801
|
||
28 0.00000000 0.00000000 0.52220827 0.46311992 0.00000000
|
||
29 -0.41514986 -0.38753691 0.00000000 0.00000000 0.08765037
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.41187362 -0.38447859 0.00000000 0.00000000 0.08729095
|
||
32 -0.86655886 0.92830330 0.00000000 0.00000000 0.21881715
|
||
33 0.00000000 0.00000000 0.52220827 0.46311992 0.00000000
|
||
34 -0.38447859 0.41187362 0.00000000 0.00000000 0.09745674
|
||
35 0.00000000 0.00000000 1.17177757 1.02618299 0.00000000
|
||
36 0.00000000 0.00000000 0.22302560 -0.14299334 0.00000000
|
||
37 0.00000000 0.00000000 0.15586025 -0.12001326 0.00000000
|
||
38 0.00000000 0.00000000 -0.72259900 0.31222443 0.00000000
|
||
39 0.00000000 0.00000000 0.14943026 -0.02263379 0.00000000
|
||
40 1.49096416 1.39179535 0.00000000 0.00000000 0.39458131
|
||
41 1.39179535 -1.49096416 0.00000000 0.00000000 0.44053370
|
||
42 0.00000000 0.00000000 -1.50637255 -1.24828527 0.00000000
|
||
43 -5.63130503 -5.25674885 0.00000000 0.00000000 -1.50202087
|
||
44 -5.25674885 5.63130503 0.00000000 0.00000000 -1.67694415
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43 0.00000000 0.00000000 -0.09428643 0.12174425 0.00000000
|
||
44 0.00000000 0.00000000 0.12174425 0.09428643 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 1.11239234
|
||
46 0.00000000 0.00000000 0.02427883 -0.03134924 0.00000000
|
||
47 0.00000000 0.00000000 -0.03134924 -0.02427883 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.33906936
|
||
49 0.00909567 -1.05731963 0.00000000 0.00000000 0.46737722
|
||
50 1.22088754 0.01050277 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.65966344 -0.85176871 0.00000000
|
||
52 -0.00909567 1.05731963 0.00000000 0.00000000 0.46737722
|
||
53 0.00000000 0.00000000 -0.85176871 -0.65966344 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.94064651
|
||
55 -0.00441208 0.51287928 0.00000000 0.00000000 -0.29144295
|
||
56 -0.59222198 -0.00509463 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.32431786 0.41876476 0.00000000
|
||
58 0.00441208 -0.51287928 0.00000000 0.00000000 -0.29144295
|
||
59 0.00000000 0.00000000 0.41876476 0.32431786 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.49760898
|
||
61 0.00000000 0.00000000 0.03274133 -0.04227616 0.00000000
|
||
62 0.00000000 0.00000000 -0.01890648 -0.01464237 0.00000000
|
||
63 -0.00000033 0.00003836 0.00000000 0.00000000 -0.16654553
|
||
64 0.00000000 0.00000000 0.01464237 -0.01890648 0.00000000
|
||
65 -0.00004430 -0.00000038 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.01850419 -0.02389293 0.00000000
|
||
67 0.00000000 0.00000000 -0.04227616 -0.03274133 0.00000000
|
||
68 0.00000033 -0.00003836 0.00000000 0.00000000 -0.16654553
|
||
69 0.00000000 0.00000000 -0.02389293 -0.01850419 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.46791190
|
||
61 62 63 64 65
|
||
1 -14.00157721 -3.16588921 0.00000000 0.00000000 2.69454217
|
||
2 3.09498308 0.65492610 0.00000000 0.00000000 -0.62153152
|
||
3 9.34587644 2.19436417 0.00000000 0.00000000 -1.72860421
|
||
4 3.68564269 0.80779840 0.00000000 0.00000000 -0.75927376
|
||
5 0.00000000 0.00000000 -1.09485573 0.79107733 0.00000000
|
||
6 0.00000000 0.00000000 -0.79107733 -1.09485573 0.00000000
|
||
7 -0.22380491 0.85895915 0.00000000 0.00000000 -0.95239200
|
||
8 0.00000000 0.00000000 7.21510739 -5.21320550 0.00000000
|
||
9 0.00000000 -0.00000000 5.21320550 7.21510739 -0.00000000
|
||
10 1.56180645 -5.47179625 0.00000000 0.00000000 5.84604335
|
||
11 0.00000000 0.00000000 -0.53448647 0.38618799 0.00000000
|
||
12 0.00000000 0.00000000 -0.38618799 -0.53448647 0.00000000
|
||
13 -0.08939896 0.46449999 0.00000000 0.00000000 -0.44160109
|
||
14 0.58339990 0.17211818 0.00000000 0.00000000 -0.10188834
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00104041 0.00075174 0.00000000
|
||
17 0.58339990 0.17211818 0.00000000 0.00000000 -0.10188834
|
||
18 0.00000000 0.00000000 -0.00075174 -0.00104041 0.00000000
|
||
19 0.55627637 0.06216081 0.00000000 0.00000000 -0.13469654
|
||
20 -0.94359464 -0.26560638 0.00000000 0.00000000 0.15912531
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00132581 -0.00095795 0.00000000
|
||
23 -0.94359464 -0.26560638 0.00000000 0.00000000 0.15912531
|
||
24 0.00000000 0.00000000 0.00095795 0.00132581 0.00000000
|
||
25 -0.91512199 -0.16449035 0.00000000 0.00000000 0.21303008
|
||
26 0.00000000 0.00000000 -4.04395005 2.92191668 -0.00000000
|
||
27 0.00000000 0.00000000 -1.30672087 -1.80850944 0.00000000
|
||
28 -0.40121584 1.34333601 0.00000000 0.00000000 -1.45350567
|
||
29 0.00000000 0.00000000 -1.80850944 1.30672087 -0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -1.80752245 1.30600772 -0.00000000
|
||
32 0.00000000 0.00000000 -2.92191668 -4.04395005 0.00000000
|
||
33 -0.40121584 1.34333601 0.00000000 0.00000000 -1.45350567
|
||
34 0.00000000 0.00000000 -1.30600772 -1.80752245 0.00000000
|
||
35 -0.88531213 3.04428622 0.00000000 0.00000000 -3.21400382
|
||
36 -0.82144636 10.89405254 0.00000000 0.00000000 9.73384425
|
||
37 0.23262842 -2.39229569 0.00000000 0.00000000 -2.14838946
|
||
38 0.43652001 -7.26641798 0.00000000 0.00000000 -6.48948251
|
||
39 0.27429951 -2.88214115 0.00000000 0.00000000 -2.54760814
|
||
40 0.00000000 0.00000000 -0.20004458 0.14454026 0.00000000
|
||
41 0.00000000 0.00000000 -0.14454026 -0.20004458 -0.00000000
|
||
42 0.30379832 -0.35025553 0.00000000 0.00000000 0.66562238
|
||
43 0.00000000 0.00000000 1.42683784 -1.03094777 -0.00000000
|
||
44 0.00000000 0.00000000 1.03094777 1.42683784 0.00000000
|
||
45 -2.09893970 2.34283489 0.00000000 0.00000000 -4.14131228
|
||
46 0.00000000 0.00000000 -0.08464691 0.06116080 0.00000000
|
||
47 0.00000000 0.00000000 -0.06116080 -0.08464691 -0.00000000
|
||
48 0.18538335 -0.11969247 0.00000000 0.00000000 0.30210781
|
||
49 -0.00510210 -0.46649945 0.00000000 0.00000000 -0.40691803
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.02092090 -0.01511619 0.00000000
|
||
52 -0.00510210 -0.46649945 0.00000000 0.00000000 -0.40691803
|
||
53 0.00000000 0.00000000 0.01511619 0.02092090 0.00000000
|
||
54 0.10039603 -0.41191926 0.00000000 0.00000000 -0.39664781
|
||
55 0.00090055 0.74051450 0.00000000 0.00000000 0.65011966
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01964504 0.01419433 0.00000000
|
||
58 0.00090055 0.74051450 0.00000000 0.00000000 0.65011966
|
||
59 0.00000000 0.00000000 -0.01419433 -0.01964504 0.00000000
|
||
60 -0.10094902 0.67206656 0.00000000 0.00000000 0.66431990
|
||
61 0.00000000 0.00000000 -0.81925961 0.59194804 0.00000000
|
||
62 0.00000000 0.00000000 -0.26472721 -0.36638404 -0.00000000
|
||
63 0.51233882 -0.60195044 0.00000000 0.00000000 1.02843699
|
||
64 0.00000000 0.00000000 -0.36638404 0.26472721 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.35778457 0.25851375 0.00000000
|
||
67 0.00000000 0.00000000 -0.59194804 -0.81925961 -0.00000000
|
||
68 0.51233882 -0.60195044 0.00000000 0.00000000 1.02843699
|
||
69 0.00000000 0.00000000 -0.25851375 -0.35778457 -0.00000000
|
||
70 1.19229311 -1.31227631 0.00000000 0.00000000 2.28352774
|
||
66 67 68 69 70
|
||
1 -0.00000000 0.00000000 1.73322156 56.11975187 -52.80519012
|
||
2 0.00000000 -0.00000000 -0.38086527 -27.20869205 25.49214491
|
||
3 0.00000000 -0.00000000 -1.23689755 -33.03957268 31.36839819
|
||
4 0.00000000 -0.00000000 -0.32212540 -15.83718905 14.70213698
|
||
5 0.21145818 0.25645080 0.00000000 0.00000000 0.00000000
|
||
6 0.25645080 -0.21145818 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -0.00000000 0.89262684 -0.11782998 -0.04976773
|
||
8 -1.31080622 -1.58971059 0.00000000 0.00000000 0.00000000
|
||
9 -1.58971059 1.31080622 0.00000000 0.00000000 0.00000000
|
||
10 -0.00000000 0.00000000 -5.41009747 0.41571003 0.16660261
|
||
11 0.11491491 0.13936572 0.00000000 0.00000000 0.00000000
|
||
12 0.13936572 -0.11491491 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 -0.00000000 0.53690573 -0.02289022 0.02417066
|
||
14 0.00000000 0.00000000 -0.04934309 3.63666121 -3.39930173
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01674277 -0.02030518 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.04934309 3.63666121 -3.39930173
|
||
18 -0.02030518 0.01674277 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.10580576 3.61039428 -3.44519605
|
||
20 0.00000000 0.00000000 0.10576522 3.37153310 -3.26789130
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01594516 0.01933786 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.10576522 3.37153310 -3.26789130
|
||
24 0.01933786 -0.01594516 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.18270133 3.44368265 -3.16519297
|
||
26 0.71853697 0.87142234 0.00000000 0.00000000 0.00000000
|
||
27 0.38971192 -0.32133950 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -0.00000000 1.31462094 -0.09509861 -0.04956047
|
||
29 0.32133950 0.38971192 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.32824594 0.39808787 0.00000000 0.00000000 0.00000000
|
||
32 0.87142234 -0.71853697 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -0.00000000 1.31462094 -0.09509861 -0.04956047
|
||
34 0.39808787 -0.32824594 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -0.00000000 2.96997188 -0.18072479 -0.06781875
|
||
36 -0.00000000 0.00000000 -1.37256319 52.63333676 56.28442329
|
||
37 0.00000000 -0.00000000 0.30289596 -25.52472417 -27.17854754
|
||
38 0.00000000 -0.00000000 0.99084429 -30.96839174 -33.41542641
|
||
39 0.00000000 -0.00000000 0.22952407 -14.86620460 -15.68453037
|
||
40 -0.85917635 -1.04198601 0.00000000 0.00000000 0.00000000
|
||
41 -1.04198601 0.85917635 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.33115775 0.12074486 -0.04218767
|
||
43 5.66860767 6.87473520 0.00000000 0.00000000 0.00000000
|
||
44 6.87473520 -5.66860767 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 -0.00000000 -8.22316052 -0.42542509 0.13989582
|
||
46 -0.42665368 -0.51743412 0.00000000 0.00000000 0.00000000
|
||
47 -0.51743412 0.42665368 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.74613114 0.02128335 0.02556582
|
||
49 0.00000000 -0.00000000 0.03047971 3.41197832 3.62458044
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00625770 -0.00758917 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.00000000 0.03047971 3.41197832 3.62458044
|
||
53 -0.00758917 0.00625770 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -0.00000000 0.09436385 3.38280609 3.66874103
|
||
55 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00565046 0.00685273 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.07679311 3.15563033 3.47637160
|
||
59 0.00685273 -0.00565046 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.15025243 3.23421289 3.37846764
|
||
61 -3.17246937 -3.84748568 0.00000000 0.00000000 0.00000000
|
||
62 -1.72064791 1.41877143 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095
|
||
64 -1.41877143 -1.72064791 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.42091386 -1.72324619 0.00000000 0.00000000 0.00000000
|
||
67 -3.84748568 3.17246937 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 2.01523379 0.09806254 -0.04343095
|
||
69 -1.72324619 1.42091386 0.00000000 0.00000000 0.00000000
|
||
70 -0.00000000 0.00000000 4.53062179 0.18464222 -0.05621776
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49967619
|
||
2 0.05214305
|
||
3 0.25304197
|
||
4 0.35420460
|
||
5 0.45134911
|
||
6 0.45714002
|
||
7 0.45714002
|
||
8 0.56983044
|
||
9 0.56983044
|
||
10 0.76068770
|
||
11 1.11100652
|
||
12 1.23701189
|
||
13 1.81040090
|
||
14 1.81040090
|
||
15 1.87140195
|
||
16 1.89435733
|
||
17 1.89435733
|
||
18 1.95622599
|
||
19 2.01975969
|
||
20 2.05716914
|
||
21 2.05716914
|
||
22 2.06750219
|
||
23 2.06750219
|
||
24 2.11275193
|
||
25 2.11275193
|
||
26 2.16609012
|
||
27 2.16609012
|
||
28 2.52086204
|
||
29 3.08896793
|
||
30 3.16067733
|
||
31 4.43093271
|
||
32 4.43093271
|
||
33 4.49280389
|
||
34 4.49280389
|
||
35 4.52198875
|
||
36 4.59770986
|
||
37 6.05445192
|
||
38 6.05445192
|
||
39 6.05445841
|
||
40 6.05445841
|
||
41 6.05650036
|
||
42 6.05650036
|
||
43 6.06799084
|
||
44 6.08587502
|
||
45 6.08587502
|
||
46 6.08591519
|
||
47 6.08591519
|
||
48 6.08809827
|
||
49 6.08809827
|
||
50 6.11600494
|
||
51 8.07254823
|
||
52 8.10739050
|
||
53 8.10739050
|
||
54 8.11984018
|
||
55 8.11984018
|
||
56 8.16400134
|
||
57 8.16400134
|
||
58 8.18747009
|
||
59 8.18747009
|
||
60 8.39708824
|
||
61 9.65173910
|
||
62 9.69712462
|
||
63 9.70160982
|
||
64 9.70160982
|
||
65 9.74804013
|
||
66 9.74834950
|
||
67 9.74834950
|
||
68 9.82406665
|
||
69 22.50401029
|
||
70 22.68956165
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49967619
|
||
2 0.05214305
|
||
3 0.25304197
|
||
4 0.35420460
|
||
5 0.45134911
|
||
6 0.45714002
|
||
7 0.45714002
|
||
8 0.56983044
|
||
9 0.56983044
|
||
10 0.76068770
|
||
11 1.11100652
|
||
12 1.23701189
|
||
13 1.81040090
|
||
14 1.81040090
|
||
15 1.87140195
|
||
16 1.89435733
|
||
17 1.89435733
|
||
18 1.95622599
|
||
19 2.01975969
|
||
20 2.05716914
|
||
21 2.05716914
|
||
22 2.06750219
|
||
23 2.06750219
|
||
24 2.11275193
|
||
25 2.11275193
|
||
26 2.16609012
|
||
27 2.16609012
|
||
28 2.52086204
|
||
29 3.08896793
|
||
30 3.16067733
|
||
31 4.43093271
|
||
32 4.43093271
|
||
33 4.49280389
|
||
34 4.49280389
|
||
35 4.52198875
|
||
36 4.59770986
|
||
37 6.05445192
|
||
38 6.05445192
|
||
39 6.05445841
|
||
40 6.05445841
|
||
41 6.05650036
|
||
42 6.05650036
|
||
43 6.06799084
|
||
44 6.08587502
|
||
45 6.08587502
|
||
46 6.08591519
|
||
47 6.08591519
|
||
48 6.08809827
|
||
49 6.08809827
|
||
50 6.11600494
|
||
51 8.07254823
|
||
52 8.10739050
|
||
53 8.10739050
|
||
54 8.11984018
|
||
55 8.11984018
|
||
56 8.16400134
|
||
57 8.16400134
|
||
58 8.18747009
|
||
59 8.18747009
|
||
60 8.39708824
|
||
61 9.65173910
|
||
62 9.69712462
|
||
63 9.70160982
|
||
64 9.70160982
|
||
65 9.74804013
|
||
66 9.74834950
|
||
67 9.74834950
|
||
68 9.82406665
|
||
69 22.50401029
|
||
70 22.68956165
|
||
|
||
Total CPU time for UHF = 1.845 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.842 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 | 0.556791 | 15.151058 |
|
||
| 2 | 0.562378 | 15.303077 |
|
||
| 3 | 0.792019 | 21.551923 |
|
||
| 4 | 0.798709 | 21.733966 |
|
||
| 5 | 0.855231 | 23.272028 |
|
||
| 6 | 0.857568 | 23.335613 |
|
||
| 7 | 0.980595 | 26.683339 |
|
||
| 8 | 0.989281 | 26.919718 |
|
||
| 9 | 0.989281 | 26.919718 |
|
||
| 10 | 1.005165 | 27.351941 |
|
||
| 11 | 1.009991 | 27.483252 |
|
||
| 12 | 1.009991 | 27.483252 |
|
||
| 13 | 1.089244 | 29.639842 |
|
||
| 14 | 1.089244 | 29.639842 |
|
||
| 15 | 1.093502 | 29.755694 |
|
||
| 16 | 1.093502 | 29.755694 |
|
||
| 17 | 1.286263 | 35.000991 |
|
||
| 18 | 1.289897 | 35.099881 |
|
||
| 19 | 1.665608 | 45.323493 |
|
||
| 20 | 1.673726 | 45.544417 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.596882 -13.596882| 0.078493 0.078493| 0.959980 0.959980| -13.521530 -13.521530|
|
||
| 2| 1.418885 1.418885| -0.834464 -0.834464| 0.978970 0.978970| 0.601969 0.601969|
|
||
| 3| 6.885623 6.885623| -0.165243 -0.165243| 0.993425 0.993425| 6.721466 6.721466|
|
||
| 4| 9.638398 9.638398| -0.955756 -0.955756| 0.968403 0.968403| 8.712841 8.712841|
|
||
| 5| 12.281835 12.281835| -0.627799 -0.627799| 0.970958 0.970958| 11.672269 11.672269|
|
||
| 6| 12.439413 12.439413| -0.378841 -0.378841| 0.986814 0.986814| 12.065568 12.065568|
|
||
| 7| 12.439413 12.439413| -0.378841 -0.378841| 0.986814 0.986814| 12.065568 12.065568|
|
||
| 8| 15.505876 15.505876| -0.604788 -0.604788| 0.975812 0.975812| 14.915716 14.915716|
|
||
| 9| 15.505876 15.505876| -0.604788 -0.604788| 0.975812 0.975812| 14.915716 14.915716|
|
||
| 10| 20.699367 20.699367| -0.717648 -0.717648| 0.954227 0.954227| 20.014568 20.014568|
|
||
| 11| 30.232027 30.232027| -0.886352 -0.886352| 0.615227 0.615227| 29.686720 29.686720|
|
||
| 12| 33.660808 33.660808| -1.331427 -1.331427| 0.235303 0.235303| 33.347519 33.347519|
|
||
| 13| 49.263518 49.263518| -0.861468 -0.861468| 0.904323 0.904323| 48.484472 48.484472|
|
||
| 14| 49.263518 49.263518| -0.861468 -0.861468| 0.904323 0.904323| 48.484472 48.484472|
|
||
| 15| 50.923441 50.923441| -0.784755 -0.784755| 0.858058 0.858058| 50.250076 50.250076|
|
||
| 16| 51.548089 51.548089| -0.939665 -0.939665| 0.872417 0.872417| 50.728309 50.728309|
|
||
| 17| 51.548089 51.548089| -0.939665 -0.939665| 0.872417 0.872417| 50.728309 50.728309|
|
||
| 18| 53.231621 53.231621| -0.759682 -0.759682| 0.815515 0.815515| 52.612088 52.612088|
|
||
| 19| 54.960461 54.960461| -1.531144 -1.531144| 0.306670 0.306670| 54.490905 54.490905|
|
||
| 20| 55.978424 55.978424| -0.547836 -0.547836| 0.910764 0.910764| 55.479474 55.479474|
|
||
| 21| 55.978424 55.978424| -0.547836 -0.547836| 0.910764 0.910764| 55.479474 55.479474|
|
||
| 22| 56.259600 56.259600| -0.616103 -0.616103| 0.950095 0.950095| 55.674243 55.674243|
|
||
| 23| 56.259600 56.259600| -0.616103 -0.616103| 0.950095 0.950095| 55.674243 55.674243|
|
||
| 24| 57.490908 57.490908| -0.716152 -0.716152| 0.945385 0.945385| 56.813869 56.813869|
|
||
| 25| 57.490908 57.490908| -0.716152 -0.716152| 0.945385 0.945385| 56.813869 56.813869|
|
||
| 26| 58.942314 58.942314| -0.812479 -0.812479| 0.873120 0.873120| 58.232922 58.232922|
|
||
| 27| 58.942314 58.942314| -0.812479 -0.812479| 0.873120 0.873120| 58.232922 58.232922|
|
||
| 28| 68.596150 68.596150| 1.471695 1.471695| 0.048938 0.048938| 68.668172 68.668172|
|
||
| 29| 84.055099 84.055099| 0.133006 0.133006| 0.392889 0.392889| 84.107355 84.107355|
|
||
| 30| 86.006411 86.006411| -0.194048 -0.194048| 0.308659 0.308659| 85.946516 85.946516|
|
||
| 31| 120.571820 120.571820| -0.623712 -0.623712| 0.718030 0.718030| 120.123977 120.123977|
|
||
| 32| 120.571820 120.571820| -0.623712 -0.623712| 0.718030 0.718030| 120.123977 120.123977|
|
||
| 33| 122.255421 122.255421| -0.804921 -0.804921| 0.807671 0.807671| 121.605310 121.605310|
|
||
| 34| 122.255421 122.255421| -0.804921 -0.804921| 0.807671 0.807671| 121.605310 121.605310|
|
||
| 35| 123.049581 123.049581| -0.408111 -0.408111| 0.723658 0.723658| 122.754248 122.754248|
|
||
| 36| 125.110058 125.110058| -0.667288 -0.667288| 0.840340 0.840340| 124.549309 124.549309|
|
||
| 37| 164.750028 164.750028| -0.851692 -0.851692| 0.954517 0.954517| 163.937074 163.937074|
|
||
| 38| 164.750028 164.750028| -0.851692 -0.851692| 0.954517 0.954517| 163.937074 163.937074|
|
||
| 39| 164.750205 164.750205| -0.854863 -0.854863| 0.954946 0.954946| 163.933856 163.933856|
|
||
| 40| 164.750205 164.750205| -0.854863 -0.854863| 0.954946 0.954946| 163.933856 163.933856|
|
||
| 41| 164.805769 164.805769| -0.832395 -0.832395| 0.951789 0.951789| 164.013505 164.013505|
|
||
| 42| 164.805769 164.805769| -0.832395 -0.832395| 0.951789 0.951789| 164.013505 164.013505|
|
||
| 43| 165.118441 165.118441| -0.803394 -0.803394| 0.951796 0.951796| 164.353774 164.353774|
|
||
| 44| 165.605094 165.605094| -0.889889 -0.889889| 0.952459 0.952459| 164.757512 164.757512|
|
||
| 45| 165.605094 165.605094| -0.889889 -0.889889| 0.952459 0.952459| 164.757512 164.757512|
|
||
| 46| 165.606188 165.606188| -0.892817 -0.892817| 0.952876 0.952876| 164.755444 164.755444|
|
||
| 47| 165.606188 165.606188| -0.892817 -0.892817| 0.952876 0.952876| 164.755444 164.755444|
|
||
| 48| 165.665592 165.665592| -0.879621 -0.879621| 0.895735 0.895735| 164.877685 164.877685|
|
||
| 49| 165.665592 165.665592| -0.879621 -0.879621| 0.895735 0.895735| 164.877685 164.877685|
|
||
| 50| 166.424971 166.424971| -0.906821 -0.906821| 0.917145 0.917145| 165.593285 165.593285|
|
||
| 51| 219.665226 219.665226| -1.880652 -1.880652| 0.889231 0.889231| 217.992892 217.992892|
|
||
| 52| 220.613332 220.613332| -2.142333 -2.142333| 0.818561 0.818561| 218.859701 218.859701|
|
||
| 53| 220.613332 220.613332| -2.142333 -2.142333| 0.818561 0.818561| 218.859701 218.859701|
|
||
| 54| 220.952106 220.952106| -2.295987 -2.295987| 0.865918 0.865918| 218.963969 218.963969|
|
||
| 55| 220.952106 220.952106| -2.295987 -2.295987| 0.865918 0.865918| 218.963969 218.963969|
|
||
| 56| 222.153792 222.153792| -2.390531 -2.390531| 0.859345 0.859345| 220.099502 220.099502|
|
||
| 57| 222.153792 222.153792| -2.390531 -2.390531| 0.859345 0.859345| 220.099502 220.099502|
|
||
| 58| 222.792409 222.792409| -2.407785 -2.407785| 0.834013 0.834013| 220.784285 220.784285|
|
||
| 59| 222.792409 222.792409| -2.407785 -2.407785| 0.834013 0.834013| 220.784285 220.784285|
|
||
| 60| 228.496410 228.496410| -5.029447 -5.029447| 0.167297 0.167297| 227.654997 227.654997|
|
||
| 61| 262.637199 262.637199| -2.571362 -2.571362| 0.543700 0.543700| 261.239148 261.239148|
|
||
| 62| 263.872201 263.872201| -2.544378 -2.544378| 0.656626 0.656626| 262.201497 262.201497|
|
||
| 63| 263.994250 263.994250| -1.800126 -1.800126| 0.904683 0.904683| 262.365706 262.365706|
|
||
| 64| 263.994250 263.994250| -1.800126 -1.800126| 0.904683 0.904683| 262.365706 262.365706|
|
||
| 65| 265.257683 265.257683| -2.302697 -2.302697| 0.737177 0.737177| 263.560187 263.560187|
|
||
| 66| 265.266101 265.266101| -1.890253 -1.890253| 0.834385 0.834385| 263.688902 263.688902|
|
||
| 67| 265.266101 265.266101| -1.890253 -1.890253| 0.834385 0.834385| 263.688902 263.688902|
|
||
| 68| 267.326470 267.326470| -1.977149 -1.977149| 0.892820 0.892820| 265.561231 265.561231|
|
||
| 69| 612.365311 612.365311| -0.987943 -0.987943| 0.966181 0.966181| 611.410779 611.410779|
|
||
| 70| 617.414421 617.414421| -1.232497 -1.232497| 0.944959 0.944959| 616.249761 616.249761|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.521530 eV
|
||
UG0W0 LUMO energy: 0.601969 eV
|
||
UG0W0 HOMO-LUMO gap : 14.123500 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.029805 au
|
||
RPA@UG0W0 correlation energy: -0.028970 au
|
||
GM@UG0W0 total energy : -1.056003 au
|
||
GM@UG0W0 correlation energy: -0.055169 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.308846 | 8.404123 |
|
||
| 2 | 0.315475 | 8.584506 |
|
||
| 3 | 0.476767 | 12.973490 |
|
||
| 4 | 0.487025 | 13.252633 |
|
||
| 5 | 0.589779 | 16.048715 |
|
||
| 6 | 0.589779 | 16.048715 |
|
||
| 7 | 0.604707 | 16.454905 |
|
||
| 8 | 0.611145 | 16.630109 |
|
||
| 9 | 0.611145 | 16.630109 |
|
||
| 10 | 0.626091 | 17.036794 |
|
||
| 11 | 0.631076 | 17.172455 |
|
||
| 12 | 0.634600 | 17.268348 |
|
||
| 13 | 0.823866 | 22.418536 |
|
||
| 14 | 0.823866 | 22.418536 |
|
||
| 15 | 0.827451 | 22.516076 |
|
||
| 16 | 0.827451 | 22.516076 |
|
||
| 17 | 0.963897 | 26.228970 |
|
||
| 18 | 0.970849 | 26.418150 |
|
||
| 19 | 1.237712 | 33.679859 |
|
||
| 20 | 1.241257 | 33.776330 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.828495 0.686405 0.144362
|
||
3 0.000000 -0.000000 -0.508019 0.258083 0.082030
|
||
4 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
6 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 0.937749 0.879373 0.354509
|
||
8 0.806663 1.066958 -0.000000 1.789104 0.728935
|
||
9 -1.066958 0.806663 -0.000000 1.789104 0.728935
|
||
10 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
11 0.000000 0.000000 0.244923 0.059987 0.025238
|
||
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
13 -0.075761 -0.023451 0.000000 0.006290 0.003455
|
||
14 -0.023451 0.075761 -0.000000 0.006290 0.003455
|
||
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 -0.266042 0.070778 0.045810
|
||
19 0.000000 -0.000000 0.014705 0.000216 0.000178
|
||
20 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 8.404123 eV f = 0.0000 <S**2> = 0.2010
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.698669
|
||
1B -> 2B = -0.698669
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 8.584506 eV f = 0.1444 <S**2> = 0.1913
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697986
|
||
1B -> 2B = -0.697986
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.973490 eV f = 0.0820 <S**2> = 1.0289
|
||
-------------------------------------------------------------
|
||
1A -> 3A = 0.695709
|
||
1A -> 5A = 0.103495
|
||
1B -> 3B = 0.695709
|
||
1B -> 5B = -0.103495
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.252633 eV f = 0.0000 <S**2> = 1.0019
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.702694
|
||
1B -> 3B = 0.702694
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.048715 eV f = 0.0000 <S**2> = 1.0666
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.681363
|
||
1A -> 8A = 0.147527
|
||
1A -> 9A = 0.110753
|
||
1B -> 6B = 0.635733
|
||
1B -> 7B = -0.247369
|
||
1B -> 8B = -0.174426
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.048715 eV f = 0.0000 <S**2> = 1.0666
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.681363
|
||
1A -> 8A = -0.110753
|
||
1A -> 9A = 0.147527
|
||
1B -> 6B = -0.247369
|
||
1B -> 7B = -0.635733
|
||
1B -> 9B = -0.174426
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.454905 eV f = 0.3545 <S**2> = 1.0921
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.100942
|
||
1A -> 3A = 0.116826
|
||
1A -> 4A = -0.174146
|
||
1A -> 5A = -0.656354
|
||
1A -> 10A = -0.118152
|
||
1B -> 2B = -0.100942
|
||
1B -> 3B = 0.116826
|
||
1B -> 4B = 0.174146
|
||
1B -> 5B = 0.656354
|
||
1B -> 10B = 0.118152
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.630109 eV f = 0.7289 <S**2> = 0.9460
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.656751
|
||
1A -> 7A = -0.150859
|
||
1A -> 8A = 0.145088
|
||
1A -> 9A = 0.155897
|
||
1B -> 6B = -0.575037
|
||
1B -> 7B = 0.351301
|
||
1B -> 8B = 0.210437
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.630109 eV f = 0.7289 <S**2> = 0.9460
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.150859
|
||
1A -> 7A = -0.656751
|
||
1A -> 8A = -0.155897
|
||
1A -> 9A = 0.145088
|
||
1B -> 6B = 0.351301
|
||
1B -> 7B = 0.575037
|
||
1B -> 9B = 0.210437
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 17.036794 eV f = 0.0000 <S**2> = 0.9302
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.616675
|
||
1A -> 5A = -0.329506
|
||
1B -> 4B = -0.616675
|
||
1B -> 5B = -0.329506
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 17.172455 eV f = 0.0252 <S**2> = 0.8395
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.680121
|
||
1A -> 5A = -0.178885
|
||
1B -> 4B = -0.680121
|
||
1B -> 5B = 0.178885
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.268348 eV f = 0.0000 <S**2> = 0.7959
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.336542
|
||
1A -> 5A = 0.605215
|
||
1A -> 10A = 0.130908
|
||
1B -> 4B = -0.336542
|
||
1B -> 5B = 0.605215
|
||
1B -> 10B = 0.130908
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 22.418536 eV f = 0.0035 <S**2> = 1.0535
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.196843
|
||
1A -> 8A = -0.660680
|
||
1A -> 9A = -0.132578
|
||
1B -> 6B = -0.212887
|
||
1B -> 8B = -0.480236
|
||
1B -> 9B = 0.472703
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 22.418536 eV f = 0.0035 <S**2> = 1.0535
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.196843
|
||
1A -> 8A = -0.132578
|
||
1A -> 9A = 0.660680
|
||
1B -> 7B = -0.212887
|
||
1B -> 8B = 0.472703
|
||
1B -> 9B = 0.480236
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.516076 eV f = 0.0000 <S**2> = 0.9338
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.184500
|
||
1A -> 8A = -0.587551
|
||
1A -> 9A = -0.346875
|
||
1B -> 6B = 0.178624
|
||
1B -> 8B = 0.616668
|
||
1B -> 9B = -0.291989
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.516076 eV f = 0.0000 <S**2> = 0.9338
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.184500
|
||
1A -> 8A = 0.346875
|
||
1A -> 9A = -0.587551
|
||
1B -> 7B = -0.178624
|
||
1B -> 8B = 0.291989
|
||
1B -> 9B = 0.616668
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 26.228970 eV f = 0.0000 <S**2> = 1.1301
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.131344
|
||
1A -> 10A = -0.689950
|
||
1B -> 5B = 0.131344
|
||
1B -> 10B = -0.689950
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 26.418150 eV f = 0.0458 <S**2> = 0.8651
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.130551
|
||
1A -> 10A = 0.690664
|
||
1B -> 5B = 0.130551
|
||
1B -> 10B = -0.690664
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.679859 eV f = 0.0002 <S**2> = 1.0550
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.689492
|
||
1A -> 12A = -0.139771
|
||
1B -> 11B = 0.689492
|
||
1B -> 12B = 0.139771
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.776330 eV f = 0.0000 <S**2> = 0.9532
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.685220
|
||
1A -> 12A = -0.160326
|
||
1B -> 11B = -0.685220
|
||
1B -> 12B = -0.160326
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.116907
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = 0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -1.0008345328
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.517 seconds
|
||
|
||
Total CPU time for QuAcK = 19.373 seconds
|
||
|