2720 lines
197 KiB
Plaintext
2720 lines
197 KiB
Plaintext
206 significant shell pairs computed in 0.000096 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.666416 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 7.3699318893
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------------------
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Nuclear repulsion energy = 0.1356864643
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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
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||
2.2920000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
|
||
0.8380000000 1.0000000000
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||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
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||
d-type shell with K = 1
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Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
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||
Exponents Contraction
|
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1.3970000000 1.0000000000
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||
------------------
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Number of shells 20
|
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------------------
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------------------
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Number of basis functions 70
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 0.732 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 | -0.7761215183 | -0.3859313241 | 1.000000 |
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| 2 | -0.8705531063 | -0.4227534146 | 0.099385 |
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||
| 3 | -0.9747839663 | -0.5492678705 | 0.059663 |
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||
| 4 | -0.9971604075 | -0.5989975590 | 0.017047 |
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||
| 5 | -0.9995821529 | -0.6150721601 | 0.006424 |
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||
| 6 | -0.9998579496 | -0.6210814404 | 0.002582 |
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||
| 7 | -0.9998938713 | -0.6234320372 | 0.001030 |
|
||
| 8 | -0.9998989877 | -0.6243592274 | 0.000409 |
|
||
| 9 | -0.9998997503 | -0.6247251546 | 0.000162 |
|
||
| 10 | -0.9998998664 | -0.6248694556 | 0.000064 |
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||
| 11 | -0.9998998842 | -0.6249263110 | 0.000025 |
|
||
| 12 | -0.9998998869 | -0.6249486971 | 0.000010 |
|
||
| 13 | -0.9998998873 | -0.6249575070 | 0.000004 |
|
||
| 14 | -0.9998998874 | -0.6249609728 | 0.000002 |
|
||
| 15 | -0.9998998874 | -0.6249623359 | 0.000001 |
|
||
| 16 | -0.9998998874 | -0.6249628719 | 0.000000 |
|
||
| 17 | -0.9998998874 | -0.6249630827 | 0.000000 |
|
||
----------------------------------------------------------
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||
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-------------------------------------------------
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Summary
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-------------------------------------------------
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One-electron energy: -1.2712934607 au
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||
One-electron a energy: -0.6356467304 au
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||
One-electron b energy: -0.6356467304 au
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||
Kinetic energy: 0.9997840851 au
|
||
Kinetic a energy: 0.4998920425 au
|
||
Kinetic b energy: 0.4998920425 au
|
||
Potential energy: -2.2710775458 au
|
||
Potential a energy: -1.1355387729 au
|
||
Potential b energy: -1.1355387729 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1357071090 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.1357071090 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 0.7606701917 au
|
||
Hartree aa energy: 0.3124815413 au
|
||
Hartree ab energy: 0.1357071090 au
|
||
Hartree bb energy: 0.3124815413 au
|
||
Exchange energy: -0.6249630827 au
|
||
Exchange a energy: -0.3124815413 au
|
||
Exchange b energy: -0.3124815413 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1355863517 au
|
||
Nuclear repulsion: 0.1356864643 au
|
||
UHF energy: -0.9998998874 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604050 eV
|
||
UHF LUMO a energy: 1.238362 eV
|
||
UHF HOMOa-LUMOa gap: 14.842412 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604050 eV
|
||
UHF LUMO b energy: 1.238362 eV
|
||
UHF HOMOb-LUMOb gap : 14.842412 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235755
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999650
|
||
-------------------------------------------------
|
||
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 -0.00288226 -0.72353947 -0.11474913 -0.01940174 0.00000000
|
||
2 0.00015907 -0.02137194 0.03237925 0.35175020 0.00000000
|
||
3 0.00234502 0.78629161 -0.21164833 -2.92018424 0.00000000
|
||
4 -0.00077243 -0.87364620 0.05107606 1.77285198 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.02303387
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.00572861
|
||
7 0.00017077 -0.00132163 0.07957203 -0.01509898 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.08386732
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.02085811
|
||
10 -0.00072073 0.00479721 -0.28950354 0.05500701 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.03983435
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.00990695
|
||
13 0.00005993 -0.00217060 0.13543126 -0.03182346 0.00000000
|
||
14 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005056
|
||
17 -0.00002914 -0.00898589 0.00214548 0.02505733 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00001258
|
||
19 -0.00006254 -0.00896249 0.00115167 0.02525369 0.00000000
|
||
20 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00020403
|
||
23 -0.00029676 -0.07984774 0.02253537 0.31997148 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00005074
|
||
25 -0.00021203 -0.07996194 0.02736294 0.31891107 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.03387118
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376728
|
||
28 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01514765
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01515790
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.00842389
|
||
33 0.00011907 -0.00086688 0.05219354 -0.00973734 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00376983
|
||
35 0.00027657 -0.00194301 0.11690294 -0.02181054 0.00000000
|
||
36 -1.01080397 0.03137270 0.06219563 -0.05630361 0.00000000
|
||
37 0.00495844 -0.00874801 0.23137786 -0.05984215 0.00000000
|
||
38 0.00755198 0.11646624 -2.51225801 0.59780658 0.00000000
|
||
39 0.00271432 -0.08299229 1.94614502 -0.46852023 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.70926434
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.17639665
|
||
42 -0.00001063 0.02231619 -0.00236858 -0.18714905 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.56028413
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.63675209
|
||
45 0.00003893 -0.08021662 0.00857089 0.67592515 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.45280366
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.36131762
|
||
48 -0.00000440 0.04017515 -0.00388075 -0.35870010 0.00000000
|
||
49 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000094
|
||
52 -0.00071930 -0.00132229 0.02324842 -0.00482556 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000023
|
||
54 -0.00071914 -0.00098535 0.02322079 -0.00611251 0.00000000
|
||
55 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000320
|
||
58 -0.00093523 -0.01182536 0.26623667 -0.06588063 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000080
|
||
60 -0.00093656 -0.01366664 0.26635680 -0.05936070 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 1.03218269
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480315
|
||
63 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.46160613
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.46160641
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.25670764
|
||
68 -0.00000745 0.01459336 -0.00156016 -0.12213656 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.11480321
|
||
70 -0.00001651 0.03270747 -0.00349463 -0.27338020 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.06946329 0.00000000 0.00000000 -0.05046280
|
||
2 0.00000000 0.08766268 0.00000000 0.00000000 0.03407842
|
||
3 0.00000000 -0.70876533 0.00000000 0.00000000 -0.25239261
|
||
4 0.00000000 0.57092514 0.00000000 0.00000000 0.25374939
|
||
5 -0.00572861 0.00000000 0.06373505 0.79280082 0.00000000
|
||
6 -0.02303387 0.00000000 0.79280082 -0.06373505 0.00000000
|
||
7 0.00000000 -0.29466585 0.00000000 0.00000000 0.72612317
|
||
8 0.02085811 0.00000000 -0.23214176 -2.88761322 0.00000000
|
||
9 0.08386732 0.00000000 -2.88761322 0.23214176 0.00000000
|
||
10 0.00000000 1.07307392 0.00000000 0.00000000 -2.64475702
|
||
11 -0.00990695 0.00000000 0.12420903 1.54503712 0.00000000
|
||
12 -0.03983435 0.00000000 1.54503712 -0.12420903 0.00000000
|
||
13 0.00000000 -0.51945537 0.00000000 0.00000000 1.44870236
|
||
14 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00001258 0.00000000 0.00000012 0.00000147 0.00000000
|
||
17 0.00000000 0.00438983 0.00000000 0.00000000 0.00076969
|
||
18 0.00005056 0.00000000 0.00000147 -0.00000012 0.00000000
|
||
19 0.00000000 0.00512049 0.00000000 0.00000000 0.00142241
|
||
20 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00005074 0.00000000 -0.00000055 -0.00000686 0.00000000
|
||
23 0.00000000 0.06806675 0.00000000 0.00000000 0.02121457
|
||
24 -0.00020403 0.00000000 -0.00000686 0.00000055 0.00000000
|
||
25 0.00000000 0.06507863 0.00000000 0.00000000 0.01828192
|
||
26 -0.00842389 0.00000000 0.09297226 1.15648269 0.00000000
|
||
27 -0.01514765 0.00000000 0.51719478 -0.04157846 0.00000000
|
||
28 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
|
||
29 -0.00376728 0.00000000 0.04157846 0.51719478 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.00376983 0.00000000 0.04157845 0.51719462 0.00000000
|
||
32 -0.03387118 0.00000000 1.15648269 -0.09297226 0.00000000
|
||
33 0.00000000 -0.19346910 0.00000000 0.00000000 0.47299985
|
||
34 -0.01515790 0.00000000 0.51719462 -0.04157845 0.00000000
|
||
35 0.00000000 -0.43275927 0.00000000 0.00000000 1.05753095
|
||
36 0.00000000 -0.02271194 0.00000000 0.00000000 0.14047549
|
||
37 0.00000000 -0.00836434 0.00000000 0.00000000 -0.00653645
|
||
38 0.00000000 0.04833052 0.00000000 0.00000000 0.13233250
|
||
39 0.00000000 -0.01845137 0.00000000 0.00000000 -0.34582969
|
||
40 -0.17639665 0.00000000 -0.00117251 -0.01458484 0.00000000
|
||
41 -0.70926434 0.00000000 -0.01458484 0.00117251 0.00000000
|
||
42 0.00000000 0.67534549 0.00000000 0.00000000 0.17912582
|
||
43 0.63675209 0.00000000 0.00421854 0.05247446 0.00000000
|
||
44 2.56028413 0.00000000 0.05247446 -0.00421854 0.00000000
|
||
45 0.00000000 -2.43796205 0.00000000 0.00000000 -0.64417208
|
||
46 -0.36131762 0.00000000 -0.00290020 -0.03607559 0.00000000
|
||
47 -1.45280366 0.00000000 -0.03607559 0.00290020 0.00000000
|
||
48 0.00000000 1.37954998 0.00000000 0.00000000 0.44483456
|
||
49 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000023 0.00000000 0.00000456 0.00005674 0.00000000
|
||
52 0.00000000 -0.00026233 0.00000000 0.00000000 0.00100355
|
||
53 -0.00000094 0.00000000 0.00005674 -0.00000456 0.00000000
|
||
54 0.00000000 -0.00060736 0.00000000 0.00000000 -0.00011043
|
||
55 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000080 0.00000000 -0.00001929 -0.00023990 0.00000000
|
||
58 0.00000000 -0.00717512 0.00000000 0.00000000 0.00009054
|
||
59 0.00000320 0.00000000 -0.00023990 0.00001929 0.00000000
|
||
60 0.00000000 -0.00526630 0.00000000 0.00000000 0.00504006
|
||
61 -0.25670764 0.00000000 -0.00168108 -0.02091094 0.00000000
|
||
62 -0.46160613 0.00000000 -0.00935166 0.00075180 0.00000000
|
||
63 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
|
||
64 -0.11480315 0.00000000 -0.00075180 -0.00935166 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.11480321 0.00000000 -0.00075087 -0.00934002 0.00000000
|
||
67 -1.03218269 0.00000000 -0.02091094 0.00168108 0.00000000
|
||
68 0.00000000 0.43969955 0.00000000 0.00000000 0.11495048
|
||
69 -0.46160641 0.00000000 -0.00934002 0.00075087 0.00000000
|
||
70 0.00000000 0.98312658 0.00000000 0.00000000 0.25680944
|
||
11 12 13 14 15
|
||
1 0.02501431 2.99219228 -0.10331163 0.00000000 0.00000000
|
||
2 0.02626035 1.28697281 -0.12755689 0.00000000 0.00000000
|
||
3 -0.17222808 -6.69529261 0.44238813 0.00000000 0.00000000
|
||
4 0.14368549 0.59805069 -0.15995412 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.08832618 0.00015747
|
||
6 0.00000000 0.00000000 0.00000000 0.00015747 -0.08832618
|
||
7 -0.00323472 -0.01156605 0.89464292 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -0.33237917 -0.00059258
|
||
9 0.00000000 0.00000000 0.00000000 -0.00059258 0.33237917
|
||
10 0.01552845 0.04301718 -3.36629619 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.05839030 0.00010410
|
||
12 0.00000000 0.00000000 0.00000000 0.00010410 -0.05839030
|
||
13 0.10062172 0.00587405 0.58931088 0.00000000 0.00000000
|
||
14 -0.00058695 0.06287410 0.00056283 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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52 0.00598897 1.05983106 -0.00000000 -0.00000001 -0.61161245
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53 0.00000001 0.00000001 -0.11212696 1.21865958 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.22414268
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55 0.00291795 0.51637205 -0.00000000 -0.00000000 0.29777844
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56 -0.59625509 0.00336936 0.00000000 0.00000000 0.00000000
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57 0.00000000 0.00000000 0.59375669 0.05463063 0.00000000
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58 -0.00291795 -0.51637205 0.00000000 0.00000000 0.29777844
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61 0.00000000 0.00000000 0.00000689 0.00000063 0.00000000
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62 0.00000000 0.00000000 0.00000028 -0.00000308 0.00000000
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63 0.00000001 0.00000089 0.00000000 0.00000000 0.00196021
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64 0.00000000 0.00000000 0.00000308 0.00000028 0.00000000
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65 -0.00000103 0.00000001 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000489 0.00000045 0.00000000
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67 0.00000000 0.00000000 0.00000063 -0.00000689 0.00000000
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68 -0.00000001 -0.00000089 0.00000000 0.00000000 0.00196021
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69 0.00000000 0.00000000 0.00000045 -0.00000489 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00462426
|
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56 57 58 59 60
|
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.01157646
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00379224
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.01241727
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5 0.00000000 0.00000000 0.00000308 0.00000351 0.00000000
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6 0.00000000 0.00000000 0.00000351 -0.00000308 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.00494474
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8 0.00000000 0.00000000 -0.00001118 -0.00001275 0.00000000
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9 0.00000000 0.00000000 -0.00001275 0.00001118 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -0.01265413
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11 0.00000000 0.00000000 0.00000067 0.00000076 0.00000000
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12 0.00000000 0.00000000 0.00000076 -0.00000067 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.00348641
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18 -0.00000001 -0.00000000 0.92011841 -0.80628981 0.00000000
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20 -0.00601529 0.51381930 -0.00000000 -0.00000000 -0.29628720
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21 0.59330742 0.00694586 0.00000000 -0.00000000 0.00000000
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23 0.00601529 -0.51381930 0.00000000 0.00000000 -0.29628720
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24 0.00000000 0.00000000 -0.44625464 0.39104811 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.59418982
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26 0.00000000 0.00000000 0.00000536 0.00000612 0.00000000
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27 0.00000000 0.00000000 0.00000274 -0.00000240 0.00000000
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28 0.00000001 -0.00000098 0.00000000 0.00000000 0.00196392
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29 0.00000000 0.00000000 0.00000240 0.00000274 0.00000000
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30 -0.00000113 -0.00000001 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000378 0.00000431 0.00000000
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32 0.00000000 0.00000000 0.00000612 -0.00000536 0.00000000
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33 -0.00000001 0.00000098 0.00000000 0.00000000 0.00196392
|
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34 0.00000000 0.00000000 0.00000431 -0.00000378 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 0.00462497
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.22584530
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.10203512
|
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.06772978
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09172433
|
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40 0.00000000 0.00000000 0.00032333 0.00036898 0.00000000
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41 0.00000000 0.00000000 0.00036898 -0.00032333 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.00661876
|
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43 0.00000000 0.00000000 -0.00066717 -0.00076135 0.00000000
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44 0.00000000 0.00000000 -0.00076135 0.00066717 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01417029
|
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46 0.00000000 0.00000000 0.00018194 0.00020763 0.00000000
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47 0.00000000 0.00000000 0.00020763 -0.00018194 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00388387
|
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49 -0.00000004 0.00000340 0.00000000 0.00000000 0.00059552
|
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50 0.00000393 0.00000005 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 0.00006948 0.00007929 0.00000000
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52 0.00000004 -0.00000340 0.00000000 0.00000000 0.00059552
|
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53 0.00000000 0.00000000 0.00007929 -0.00006948 0.00000000
|
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.00892008
|
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55 0.00000002 -0.00000171 0.00000000 0.00000000 0.00021171
|
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56 -0.00000198 -0.00000002 0.00000000 0.00000000 0.00000000
|
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57 0.00000000 0.00000000 -0.00003478 -0.00003969 0.00000000
|
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58 -0.00000002 0.00000171 0.00000000 0.00000000 0.00021171
|
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59 0.00000000 0.00000000 -0.00003969 0.00003478 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.00396236
|
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61 0.00000000 0.00000000 0.00020397 0.00023277 0.00000000
|
||
62 0.00000000 0.00000000 0.00010410 -0.00009122 0.00000000
|
||
63 -0.00000000 0.00000002 0.00000000 0.00000000 0.00198155
|
||
64 0.00000000 0.00000000 0.00009122 0.00010410 0.00000000
|
||
65 0.00000003 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00009143 0.00010434 0.00000000
|
||
67 0.00000000 0.00000000 0.00023277 -0.00020397 0.00000000
|
||
68 0.00000000 -0.00000002 0.00000000 0.00000000 0.00198155
|
||
69 0.00000000 0.00000000 0.00010434 -0.00009143 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00448675
|
||
61 62 63 64 65
|
||
1 -0.24043403 -10.02432265 0.00000000 0.00000000 -10.69619659
|
||
2 0.06518775 2.31101829 0.00000000 0.00000000 2.37469038
|
||
3 0.12531414 6.53599449 0.00000000 0.00000000 7.12516130
|
||
4 0.09788607 2.68914168 0.00000000 0.00000000 2.80222522
|
||
5 0.00000000 0.00000000 -0.03683496 -0.01202684 0.00000000
|
||
6 0.00000000 0.00000000 -0.01202684 0.03683496 0.00000000
|
||
7 -0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
|
||
8 0.00000000 0.00000000 0.25571146 0.08349136 0.00000000
|
||
9 0.00000000 0.00000000 0.08349136 -0.25571146 0.00000000
|
||
10 1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
|
||
11 0.00000000 0.00000000 -0.01784117 -0.00582525 0.00000000
|
||
12 0.00000000 0.00000000 -0.00582525 0.01784117 0.00000000
|
||
13 -0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
|
||
14 0.01390159 0.38784191 0.00000000 0.00000000 0.43379034
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00019124 -0.00006244 0.00000000
|
||
17 0.01390159 0.38784191 0.00000000 0.00000000 0.43379034
|
||
18 0.00000000 0.00000000 -0.00006244 0.00019124 0.00000000
|
||
19 -0.00319389 0.38685329 0.00000000 0.00000000 0.43606287
|
||
20 -0.01732455 -0.63684786 0.00000000 0.00000000 -0.70537278
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00015047 0.00004913 0.00000000
|
||
23 -0.01732455 -0.63684786 0.00000000 0.00000000 -0.70537278
|
||
24 0.00000000 0.00000000 0.00004913 -0.00015047 0.00000000
|
||
25 -0.00233633 -0.63617709 0.00000000 0.00000000 -0.70718079
|
||
26 0.00000000 0.00000000 -0.14474153 -0.04725900 0.00000000
|
||
27 0.00000000 0.00000000 -0.02113487 0.06473038 0.00000000
|
||
28 -0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
||
29 0.00000000 0.00000000 -0.06473038 -0.02113487 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.06471105 -0.02112856 0.00000000
|
||
32 0.00000000 0.00000000 -0.04725900 0.14474153 0.00000000
|
||
33 -0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
||
34 0.00000000 0.00000000 -0.02112856 0.06471105 0.00000000
|
||
35 -0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
|
||
36 -14.76539893 0.24414245 0.00000000 0.00000000 -0.41636110
|
||
37 3.34582499 -0.04780565 0.00000000 0.00000000 0.08925998
|
||
38 9.75498954 -0.18530227 0.00000000 0.00000000 0.27385002
|
||
39 3.90942863 -0.04172664 0.00000000 0.00000000 0.12539377
|
||
40 0.00000000 0.00000000 -1.30713386 -0.42678722 0.00000000
|
||
41 0.00000000 0.00000000 -0.42678722 1.30713386 0.00000000
|
||
42 -0.02600566 0.96173235 0.00000000 0.00000000 -0.83261010
|
||
43 0.00000000 0.00000000 8.63249421 2.81856227 0.00000000
|
||
44 0.00000000 -0.00000000 2.81856227 -8.63249421 0.00000000
|
||
45 0.18652080 -6.47340550 0.00000000 0.00000000 5.39344972
|
||
46 0.00000000 0.00000000 -0.63915638 -0.20868848 0.00000000
|
||
47 0.00000000 0.00000000 -0.20868848 0.63915638 0.00000000
|
||
48 -0.01163948 0.45981542 0.00000000 0.00000000 -0.41913320
|
||
49 0.58346653 -0.00700314 0.00000000 0.00000000 0.02218759
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000487 0.00000159 0.00000000
|
||
52 0.58346653 -0.00700314 0.00000000 0.00000000 0.02218759
|
||
53 0.00000000 0.00000000 0.00000159 -0.00000487 0.00000000
|
||
54 0.58447561 -0.01715290 0.00000000 0.00000000 0.01037340
|
||
55 -0.96517106 0.01551076 0.00000000 0.00000000 -0.03253410
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00000389 -0.00000127 0.00000000
|
||
58 -0.96517106 0.01551076 0.00000000 0.00000000 -0.03253410
|
||
59 0.00000000 0.00000000 -0.00000127 0.00000389 0.00000000
|
||
60 -0.96606207 0.02457385 0.00000000 0.00000000 -0.02179771
|
||
61 0.00000000 0.00000000 -4.83970047 -1.58019187 0.00000000
|
||
62 0.00000000 0.00000000 -0.70668329 2.16437985 0.00000000
|
||
63 -0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
||
64 0.00000000 0.00000000 -2.16437985 -0.70668329 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -2.16437942 -0.70668315 0.00000000
|
||
67 0.00000000 0.00000000 -1.58019187 4.83970047 0.00000000
|
||
68 -0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
||
69 0.00000000 0.00000000 -0.70668315 2.16437942 0.00000000
|
||
70 -0.10651342 3.64564675 0.00000000 -0.00000000 -3.00894519
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -2.56274324 48.00531935 59.69980930
|
||
2 0.00000000 0.00000000 0.52865335 -23.28435467 -28.91981910
|
||
3 0.00000000 0.00000000 1.77324544 -28.24077450 -35.25191471
|
||
4 0.00000000 0.00000000 0.63736433 -13.55589786 -16.72557202
|
||
5 1.21275829 0.60918577 0.00000000 0.00000000 0.00000000
|
||
6 0.60918577 -1.21275829 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -1.26643132 -0.07815513 0.09305261
|
||
8 -8.06718205 -4.05226049 0.00000000 0.00000000 0.00000000
|
||
9 -4.05226049 8.06718205 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 8.29572485 0.29041218 -0.34678796
|
||
11 0.59656808 0.29966465 0.00000000 0.00000000 0.00000000
|
||
12 0.29966465 -0.59656808 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.62971260 -0.06754558 0.07563007
|
||
14 0.00000000 0.00000000 0.11171099 3.10909938 3.87010323
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000636 -0.00000319 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.11171099 3.10909938 3.87010323
|
||
18 -0.00000319 0.00000636 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.11780862 3.11746383 3.86187271
|
||
20 0.00000000 0.00000000 -0.17844422 2.90050035 3.61050271
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000500 0.00000251 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.17844422 2.90050035 3.61050271
|
||
24 0.00000251 -0.00000500 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.18375784 2.88621270 3.62445320
|
||
26 4.52545051 2.27319827 0.00000000 0.00000000 0.00000000
|
||
27 1.01660517 -2.02384299 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -2.07354030 -0.05646526 0.06827918
|
||
29 2.02384299 1.01660517 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 2.02384370 1.01660553 0.00000000 0.00000000 0.00000000
|
||
32 2.27319827 -4.52545051 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -2.07354030 -0.05646526 0.06827918
|
||
34 1.01660553 -2.02384370 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -4.63747518 -0.12870634 0.15503905
|
||
36 0.00000000 0.00000000 1.92775905 59.61409736 -48.10773098
|
||
37 0.00000000 0.00000000 -0.35622397 -28.90792080 23.29866429
|
||
38 0.00000000 0.00000000 -1.40774323 -35.09883115 28.43009196
|
||
39 0.00000000 0.00000000 -0.44556039 -16.80561802 13.45509278
|
||
40 -0.04133503 -0.02076318 0.00000000 0.00000000 0.00000000
|
||
41 -0.02076318 0.04133503 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -0.56271439 0.05652456 0.10753750
|
||
43 0.26322671 0.13222252 0.00000000 0.00000000 0.00000000
|
||
44 0.13222252 -0.26322671 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 3.52535563 -0.20980003 -0.40055228
|
||
46 -0.02048427 -0.01028954 0.00000000 0.00000000 0.00000000
|
||
47 -0.01028954 0.02048427 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.28394313 0.04987662 0.08826495
|
||
49 0.00000000 0.00000000 -0.09256041 3.86194827 -3.11943522
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00017146 -0.00008613 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.09256041 3.86194827 -3.11943522
|
||
53 -0.00008613 0.00017146 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.09990126 3.86835962 -3.10962333
|
||
55 0.00000000 0.00000000 0.14692468 3.60301905 -2.91033624
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00013767 0.00006915 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.14692468 3.60301905 -2.91033624
|
||
59 0.00006915 -0.00013767 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.15327645 3.59203568 -2.92700357
|
||
61 -0.14637472 -0.07352611 0.00000000 0.00000000 0.00000000
|
||
62 -0.03288188 0.06546077 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -0.87268723 0.04060749 0.07870882
|
||
64 -0.06546077 -0.03288188 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.06547897 -0.03289102 0.00000000 0.00000000 0.00000000
|
||
67 -0.07352611 0.14637472 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -0.87268723 0.04060749 0.07870882
|
||
69 -0.03289102 0.06547897 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -1.95242158 0.09268685 0.17882615
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -1.01080397 -0.03137270 0.06219563 -0.05630361 0.00000000
|
||
2 0.00495844 0.00874801 0.23137786 -0.05984215 0.00000000
|
||
3 0.00755198 -0.11646624 -2.51225801 0.59780658 0.00000000
|
||
4 0.00271432 0.08299229 1.94614502 -0.46852023 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.27534405
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.67702093
|
||
7 0.00001063 0.02231619 0.00236858 0.18714905 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.99392985
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.44389270
|
||
10 -0.00003893 -0.08021662 -0.00857089 -0.67592515 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.56399401
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 1.38675869
|
||
13 0.00000440 0.04017515 0.00388075 0.35870010 0.00000000
|
||
14 -0.00071930 0.00132229 0.02324842 -0.00482556 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
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20 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000372 -0.00000172 0.00000000
|
||
23 -0.96517106 -0.01551076 0.00000000 0.00000000 0.03253410
|
||
24 0.00000000 0.00000000 0.00000172 0.00000372 0.00000000
|
||
25 -0.96606207 -0.02457385 0.00000000 0.00000000 0.02179771
|
||
26 0.00000000 0.00000000 -4.62241097 2.13378159 0.00000000
|
||
27 0.00000000 0.00000000 -0.95425614 -2.06720503 0.00000000
|
||
28 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
||
29 0.00000000 0.00000000 -2.06720503 0.95425614 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -2.06720461 0.95425595 0.00000000
|
||
32 0.00000000 0.00000000 -2.13378159 -4.62241097 0.00000000
|
||
33 0.04770602 1.63111350 0.00000000 0.00000000 -1.34474916
|
||
34 0.00000000 0.00000000 -0.95425595 -2.06720461 0.00000000
|
||
35 0.10651342 3.64564675 0.00000000 0.00000000 -3.00894519
|
||
36 -0.24043403 10.02432265 0.00000000 0.00000000 10.69619659
|
||
37 0.06518775 -2.31101829 0.00000000 0.00000000 -2.37469038
|
||
38 0.12531414 -6.53599449 0.00000000 0.00000000 -7.12516130
|
||
39 0.09788607 -2.68914168 0.00000000 0.00000000 -2.80222522
|
||
40 0.00000000 0.00000000 -0.03518117 0.01624021 0.00000000
|
||
41 0.00000000 0.00000000 -0.01624021 -0.03518117 0.00000000
|
||
42 0.13258575 -0.19290557 0.00000000 0.00000000 0.47615910
|
||
43 0.00000000 0.00000000 0.24423071 -0.11274095 0.00000000
|
||
44 0.00000000 0.00000000 0.11274095 0.24423071 0.00000000
|
||
45 -1.06719277 1.35911147 0.00000000 0.00000000 -3.26551671
|
||
46 0.00000000 0.00000000 -0.01704015 0.00786602 0.00000000
|
||
47 0.00000000 0.00000000 -0.00786602 -0.01704015 0.00000000
|
||
48 0.04875000 -0.09343714 0.00000000 0.00000000 0.23135522
|
||
49 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00018266 -0.00008432 0.00000000
|
||
52 0.01390159 -0.38784191 0.00000000 0.00000000 -0.43379034
|
||
53 0.00000000 0.00000000 0.00008432 0.00018266 0.00000000
|
||
54 -0.00319389 -0.38685329 0.00000000 0.00000000 -0.43606287
|
||
55 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00014371 0.00006634 0.00000000
|
||
58 -0.01732455 0.63684786 0.00000000 0.00000000 0.70537278
|
||
59 0.00000000 0.00000000 -0.00006634 -0.00014371 0.00000000
|
||
60 -0.00233633 0.63617709 0.00000000 0.00000000 0.70718079
|
||
61 0.00000000 0.00000000 -0.13824302 0.06381527 0.00000000
|
||
62 0.00000000 0.00000000 -0.02853906 -0.06182416 0.00000000
|
||
63 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
||
64 0.00000000 0.00000000 -0.06182416 0.02853906 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.06180570 0.02853054 0.00000000
|
||
67 0.00000000 0.00000000 -0.06381527 -0.13824302 0.00000000
|
||
68 0.28002074 -0.34500309 0.00000000 0.00000000 0.82463691
|
||
69 0.00000000 0.00000000 -0.02853054 -0.06180570 0.00000000
|
||
70 0.62345432 -0.77141494 0.00000000 0.00000000 1.84370591
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.92775905 59.61409742 48.10773091
|
||
2 0.00000000 0.00000000 0.35622397 -28.90792083 -23.29866425
|
||
3 0.00000000 0.00000000 1.40774323 -35.09883118 -28.43009192
|
||
4 0.00000000 0.00000000 0.44556039 -16.80561803 -13.45509276
|
||
5 -0.04375512 0.01500611 0.00000000 0.00000000 0.00000000
|
||
6 -0.01500611 -0.04375512 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.56271439 -0.05652456 0.10753750
|
||
8 0.27863816 -0.09556083 0.00000000 0.00000000 0.00000000
|
||
9 0.09556083 0.27863816 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.52535563 0.20980003 -0.40055228
|
||
11 -0.02168359 0.00743653 0.00000000 0.00000000 0.00000000
|
||
12 -0.00743653 -0.02168359 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.28394313 -0.04987662 0.08826495
|
||
14 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00018150 -0.00006225 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.09256041 3.86194828 3.11943522
|
||
18 0.00006225 0.00018150 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.09990126 3.86835963 3.10962333
|
||
20 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00014573 0.00004998 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.14692468 3.60301906 2.91033624
|
||
24 -0.00004998 -0.00014573 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.15327645 3.59203568 2.92700357
|
||
26 -0.15494470 0.05313932 0.00000000 0.00000000 0.00000000
|
||
27 -0.02376463 -0.06929338 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
|
||
29 -0.06929338 0.02376463 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.06931265 0.02377124 0.00000000 0.00000000 0.00000000
|
||
32 -0.05313932 -0.15494470 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.87268723 -0.04060749 0.07870882
|
||
34 -0.02377124 -0.06931265 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -1.95242158 -0.09268685 0.17882615
|
||
36 0.00000000 0.00000000 2.56274324 48.00531928 -59.69980936
|
||
37 0.00000000 0.00000000 -0.52865335 -23.28435463 28.91981913
|
||
38 0.00000000 0.00000000 -1.77324544 -28.24077446 35.25191474
|
||
39 0.00000000 0.00000000 -0.63736433 -13.55589784 16.72557203
|
||
40 1.28376312 -0.44027517 0.00000000 0.00000000 0.00000000
|
||
41 0.44027517 1.28376312 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.26643132 0.07815513 0.09305261
|
||
43 -8.53950113 2.92867919 0.00000000 0.00000000 0.00000000
|
||
44 -2.92867919 -8.53950113 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.29572485 -0.29041218 -0.34678796
|
||
46 0.63149608 -0.21657582 0.00000000 0.00000000 0.00000000
|
||
47 0.21657582 0.63149608 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.62971260 0.06754559 0.07563007
|
||
49 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000673 -0.00000231 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.11171099 3.10909937 -3.87010324
|
||
53 0.00000231 0.00000673 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11780862 3.11746383 -3.86187271
|
||
55 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000530 0.00000182 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17844422 2.90050034 -3.61050271
|
||
59 -0.00000182 -0.00000530 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.18375784 2.88621269 -3.62445320
|
||
61 4.79040754 -1.64290240 0.00000000 0.00000000 0.00000000
|
||
62 0.73472829 2.14233538 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
|
||
64 2.14233538 -0.73472829 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 2.14233613 -0.73472855 0.00000000 0.00000000 0.00000000
|
||
67 1.64290240 4.79040754 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.07354029 0.05646526 0.06827918
|
||
69 0.73472855 2.14233613 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.63747518 0.12870634 0.15503905
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993962
|
||
2 0.04550898
|
||
3 0.24179406
|
||
4 0.35158641
|
||
5 0.47831575
|
||
6 0.47831575
|
||
7 0.48533368
|
||
8 0.54472048
|
||
9 0.54472048
|
||
10 0.56059973
|
||
11 1.12654003
|
||
12 1.22051887
|
||
13 1.82111748
|
||
14 1.82544869
|
||
15 1.82544869
|
||
16 1.89452957
|
||
17 1.89452957
|
||
18 1.91850486
|
||
19 2.06814818
|
||
20 2.06814818
|
||
21 2.06815003
|
||
22 2.06815003
|
||
23 2.06988296
|
||
24 2.11293536
|
||
25 2.11293536
|
||
26 2.11293544
|
||
27 2.11293544
|
||
28 2.11443071
|
||
29 3.05764616
|
||
30 3.13316242
|
||
31 4.42094673
|
||
32 4.43064393
|
||
33 4.43064393
|
||
34 4.47914545
|
||
35 4.47914545
|
||
36 4.50775859
|
||
37 6.05501883
|
||
38 6.05501883
|
||
39 6.05501974
|
||
40 6.05501974
|
||
41 6.05502017
|
||
42 6.05502017
|
||
43 6.05507082
|
||
44 6.08672448
|
||
45 6.08672448
|
||
46 6.08672537
|
||
47 6.08672537
|
||
48 6.08672565
|
||
49 6.08672565
|
||
50 6.08677520
|
||
51 8.12086152
|
||
52 8.12086152
|
||
53 8.12086237
|
||
54 8.12086237
|
||
55 8.12158858
|
||
56 8.16500771
|
||
57 8.16500771
|
||
58 8.16500829
|
||
59 8.16500829
|
||
60 8.16571826
|
||
61 9.63786313
|
||
62 9.68569498
|
||
63 9.70014296
|
||
64 9.70014296
|
||
65 9.71282401
|
||
66 9.74327306
|
||
67 9.74327306
|
||
68 9.75792382
|
||
69 22.39908073
|
||
70 22.45543607
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993962
|
||
2 0.04550898
|
||
3 0.24179406
|
||
4 0.35158641
|
||
5 0.47831575
|
||
6 0.47831575
|
||
7 0.48533368
|
||
8 0.54472048
|
||
9 0.54472048
|
||
10 0.56059973
|
||
11 1.12654003
|
||
12 1.22051887
|
||
13 1.82111748
|
||
14 1.82544869
|
||
15 1.82544869
|
||
16 1.89452957
|
||
17 1.89452957
|
||
18 1.91850486
|
||
19 2.06814818
|
||
20 2.06814818
|
||
21 2.06815003
|
||
22 2.06815003
|
||
23 2.06988296
|
||
24 2.11293536
|
||
25 2.11293536
|
||
26 2.11293544
|
||
27 2.11293544
|
||
28 2.11443071
|
||
29 3.05764616
|
||
30 3.13316242
|
||
31 4.42094673
|
||
32 4.43064393
|
||
33 4.43064393
|
||
34 4.47914545
|
||
35 4.47914545
|
||
36 4.50775859
|
||
37 6.05501883
|
||
38 6.05501883
|
||
39 6.05501974
|
||
40 6.05501974
|
||
41 6.05502017
|
||
42 6.05502017
|
||
43 6.05507082
|
||
44 6.08672448
|
||
45 6.08672448
|
||
46 6.08672537
|
||
47 6.08672537
|
||
48 6.08672565
|
||
49 6.08672565
|
||
50 6.08677520
|
||
51 8.12086152
|
||
52 8.12086152
|
||
53 8.12086237
|
||
54 8.12086237
|
||
55 8.12158858
|
||
56 8.16500771
|
||
57 8.16500771
|
||
58 8.16500829
|
||
59 8.16500829
|
||
60 8.16571826
|
||
61 9.63786313
|
||
62 9.68569498
|
||
63 9.70014296
|
||
64 9.70014296
|
||
65 9.71282401
|
||
66 9.74327306
|
||
67 9.74327306
|
||
68 9.75792382
|
||
69 22.39908073
|
||
70 22.45543608
|
||
|
||
Total CPU time for UHF = 1.488 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.843 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 | 0.546372 | 14.867544 |
|
||
| 2 | 0.546398 | 14.868240 |
|
||
| 3 | 0.784715 | 21.353170 |
|
||
| 4 | 0.784857 | 21.357046 |
|
||
| 5 | 0.856216 | 23.298819 |
|
||
| 6 | 0.856753 | 23.313436 |
|
||
| 7 | 1.027419 | 27.957493 |
|
||
| 8 | 1.033267 | 28.116615 |
|
||
| 9 | 1.038977 | 28.272004 |
|
||
| 10 | 1.038977 | 28.272004 |
|
||
| 11 | 1.043031 | 28.382326 |
|
||
| 12 | 1.043031 | 28.382326 |
|
||
| 13 | 1.045476 | 28.448862 |
|
||
| 14 | 1.045476 | 28.448862 |
|
||
| 15 | 1.045549 | 28.450828 |
|
||
| 16 | 1.045549 | 28.450828 |
|
||
| 17 | 1.076596 | 29.295681 |
|
||
| 18 | 1.078210 | 29.339596 |
|
||
| 19 | 1.703174 | 46.345727 |
|
||
| 20 | 1.703217 | 46.346892 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604050 -13.604050| 0.011921 0.011921| 0.964472 0.964472| -13.592552 -13.592552|
|
||
| 2| 1.238362 1.238362| -0.733480 -0.733480| 0.983005 0.983005| 0.517348 0.517348|
|
||
| 3| 6.579551 6.579551| -0.195320 -0.195320| 0.993164 0.993164| 6.385566 6.385566|
|
||
| 4| 9.567153 9.567153| -0.910138 -0.910138| 0.971674 0.971674| 8.682796 8.682796|
|
||
| 5| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210|
|
||
| 6| 13.015635 13.015635| -0.283030 -0.283030| 0.990794 0.990794| 12.735210 12.735210|
|
||
| 7| 13.206602 13.206602| -0.358099 -0.358099| 0.987640 0.987640| 12.852930 12.852930|
|
||
| 8| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161|
|
||
| 9| 14.822599 14.822599| -0.565448 -0.565448| 0.978760 0.978760| 14.269161 14.269161|
|
||
| 10| 15.254696 15.254696| -0.578031 -0.578031| 0.965554 0.965554| 14.696576 14.696576|
|
||
| 11| 30.654716 30.654716| -0.544805 -0.544805| 0.628001 0.628001| 30.312578 30.312578|
|
||
| 12| 33.212010 33.212010| -0.372002 -0.372002| 0.442098 0.442098| 33.047549 33.047549|
|
||
| 13| 49.555131 49.555131| -0.838341 -0.838341| 0.940516 0.940516| 48.766658 48.766658|
|
||
| 14| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097|
|
||
| 15| 49.672989 49.672989| -0.844763 -0.844763| 0.948067 0.948067| 48.872097 48.872097|
|
||
| 16| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315|
|
||
| 17| 51.552775 51.552775| -1.040442 -1.040442| 0.932738 0.932738| 50.582315 50.582315|
|
||
| 18| 52.205176 52.205176| -0.991145 -0.991145| 0.649154 0.649154| 51.561771 51.561771|
|
||
| 19| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635|
|
||
| 20| 56.277179 56.277179| -0.556173 -0.556173| 0.955716 0.955716| 55.745635 55.745635|
|
||
| 21| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575|
|
||
| 22| 56.277229 56.277229| -0.555430 -0.555430| 0.953592 0.953592| 55.747575 55.747575|
|
||
| 23| 56.324384 56.324384| -0.552650 -0.552650| 0.918585 0.918585| 55.816728 55.816728|
|
||
| 24| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027|
|
||
| 25| 57.495900 57.495900| -0.665276 -0.665276| 0.942275 0.942275| 56.869027 56.869027|
|
||
| 26| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025|
|
||
| 27| 57.495902 57.495902| -0.656051 -0.656051| 0.950958 0.950958| 56.872025 56.872025|
|
||
| 28| 57.536590 57.536590| -0.667253 -0.667253| 0.939111 0.939111| 56.909966 56.909966|
|
||
| 29| 83.202790 83.202790| 0.458988 0.458988| 0.724198 0.724198| 83.535188 83.535188|
|
||
| 30| 85.257692 85.257692| 0.278087 0.278087| 0.716780 0.716780| 85.457019 85.457019|
|
||
| 31| 120.300088 120.300088| -0.689339 -0.689339| 0.816751 0.816751| 119.737070 119.737070|
|
||
| 32| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893|
|
||
| 33| 120.563962 120.563962| -0.800725 -0.800725| 0.589553 0.589553| 120.091893 120.091893|
|
||
| 34| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327|
|
||
| 35| 121.883756 121.883756| -0.765361 -0.765361| 0.848526 0.848526| 121.234327 121.234327|
|
||
| 36| 122.662359 122.662359| -0.721048 -0.721048| 0.801240 0.801240| 122.084627 122.084627|
|
||
| 37| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824|
|
||
| 38| 164.765455 164.765455| -0.762161 -0.762161| 0.959942 0.959942| 164.033824 164.033824|
|
||
| 39| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221|
|
||
| 40| 164.765479 164.765479| -0.761785 -0.761785| 0.959928 0.959928| 164.034221 164.034221|
|
||
| 41| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706|
|
||
| 42| 164.765491 164.765491| -0.761317 -0.761317| 0.959896 0.959896| 164.034706 164.034706|
|
||
| 43| 164.766869 164.766869| -0.761132 -0.761132| 0.959879 0.959879| 164.036275 164.036275|
|
||
| 44| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422|
|
||
| 45| 165.628209 165.628209| -0.800551 -0.800551| 0.957825 0.957825| 164.861422 164.861422|
|
||
| 46| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820|
|
||
| 47| 165.628234 165.628234| -0.800172 -0.800172| 0.957810 0.957810| 164.861820 164.861820|
|
||
| 48| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427|
|
||
| 49| 165.628241 165.628241| -0.799887 -0.799887| 0.957403 0.957403| 164.862427 164.862427|
|
||
| 50| 165.629590 165.629590| -0.799208 -0.799208| 0.956663 0.956663| 164.865017 164.865017|
|
||
| 51| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246|
|
||
| 52| 220.979898 220.979898| -2.227848 -2.227848| 0.867946 0.867946| 219.046246 219.046246|
|
||
| 53| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198|
|
||
| 54| 220.979921 220.979921| -2.213390 -2.213390| 0.849251 0.849251| 219.100198 219.100198|
|
||
| 55| 220.999682 220.999682| -2.221616 -2.221616| 0.862445 0.862445| 219.083660 219.083660|
|
||
| 56| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918|
|
||
| 57| 222.181177 222.181177| -2.321834 -2.321834| 0.861499 0.861499| 220.180918 220.180918|
|
||
| 58| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939|
|
||
| 59| 222.181192 222.181192| -2.313180 -2.313180| 0.860397 0.860397| 220.190939 220.190939|
|
||
| 60| 222.200512 222.200512| -2.308837 -2.308837| 0.854614 0.854614| 220.227346 220.227346|
|
||
| 61| 262.259614 262.259614| -2.746146 -2.746146| 0.890565 0.890565| 259.813992 259.813992|
|
||
| 62| 263.561185 263.561185| -2.201690 -2.201690| 0.910246 0.910246| 261.557104 261.557104|
|
||
| 63| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310|
|
||
| 64| 263.954335 263.954335| -1.704326 -1.704326| 0.928827 0.928827| 262.371310 262.371310|
|
||
| 65| 264.299404 264.299404| -2.371729 -2.371729| 0.904892 0.904892| 262.153246 262.153246|
|
||
| 66| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838|
|
||
| 67| 265.127964 265.127964| -1.772439 -1.772439| 0.925914 0.925914| 263.486838 263.486838|
|
||
| 68| 265.526632 265.526632| -1.860023 -1.860023| 0.921956 0.921956| 263.811772 263.811772|
|
||
| 69| 609.510032 609.510032| -0.956046 -0.956046| 0.966078 0.966078| 608.586417 608.586417|
|
||
| 70| 611.043539 611.043539| -1.013388 -1.013388| 0.961859 0.961859| 610.068803 610.068803|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.592552 eV
|
||
UG0W0 LUMO energy: 0.517348 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109900 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028193 au
|
||
RPA@UG0W0 correlation energy: -0.028293 au
|
||
GM@UG0W0 total energy : -1.054031 au
|
||
GM@UG0W0 correlation energy: -0.054131 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.377805 | 10.280592 |
|
||
| 2 | 0.377858 | 10.282053 |
|
||
| 3 | 0.478573 | 13.022645 |
|
||
| 4 | 0.479020 | 13.034792 |
|
||
| 5 | 0.586541 | 15.960583 |
|
||
| 6 | 0.594511 | 16.177464 |
|
||
| 7 | 0.606534 | 16.504644 |
|
||
| 8 | 0.606534 | 16.504644 |
|
||
| 9 | 0.610997 | 16.626078 |
|
||
| 10 | 0.610997 | 16.626078 |
|
||
| 11 | 0.714225 | 19.435059 |
|
||
| 12 | 0.714823 | 19.451338 |
|
||
| 13 | 0.888216 | 24.169585 |
|
||
| 14 | 0.888404 | 24.174710 |
|
||
| 15 | 0.890891 | 24.242382 |
|
||
| 16 | 0.890891 | 24.242382 |
|
||
| 17 | 0.890898 | 24.242566 |
|
||
| 18 | 0.890898 | 24.242566 |
|
||
| 19 | 1.246978 | 33.931990 |
|
||
| 20 | 1.246985 | 33.932183 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 0.295649 0.087409 0.022019
|
||
3 0.000000 0.000000 -0.117771 0.013870 0.004425
|
||
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 1.252198 1.568000 0.613131
|
||
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 1.071353 0.796825 -0.000000 1.782727 0.726161
|
||
10 0.796825 -1.071353 0.000000 1.782727 0.726161
|
||
11 -0.000000 -0.000000 -0.381386 0.145455 0.069258
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
14 0.000000 -0.000000 0.003823 0.000015 0.000009
|
||
15 0.008391 -0.010649 -0.000000 0.000184 0.000109
|
||
16 -0.010649 -0.008391 0.000000 0.000184 0.000109
|
||
17 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
18 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
19 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 -0.009814 0.000096 0.000080
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.280592 eV f = 0.0000 <S**2> = 0.2706
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.697030
|
||
1A -> 3A = -0.111591
|
||
1B -> 2B = -0.697030
|
||
1B -> 3B = -0.111591
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.282053 eV f = 0.0220 <S**2> = 0.2783
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697558
|
||
1A -> 3A = 0.105495
|
||
1B -> 2B = -0.697558
|
||
1B -> 3B = -0.105495
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.022645 eV f = 0.0044 <S**2> = 0.9471
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.102492
|
||
1A -> 3A = 0.693594
|
||
1B -> 2B = 0.102492
|
||
1B -> 3B = -0.693594
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.034792 eV f = 0.0000 <S**2> = 0.9465
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.109470
|
||
1A -> 3A = -0.692759
|
||
1B -> 2B = 0.109470
|
||
1B -> 3B = -0.692759
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.960583 eV f = 0.6131 <S**2> = 0.9346
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.430340
|
||
1A -> 7A = -0.536355
|
||
1A -> 10A = -0.147520
|
||
1B -> 4B = -0.430340
|
||
1B -> 7B = -0.536355
|
||
1B -> 10B = -0.147520
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.177464 eV f = 0.0000 <S**2> = 0.9342
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.440952
|
||
1A -> 7A = 0.528295
|
||
1A -> 10A = 0.148422
|
||
1B -> 4B = -0.440952
|
||
1B -> 7B = -0.528295
|
||
1B -> 10B = -0.148422
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.504644 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.562472
|
||
1A -> 6A = -0.427485
|
||
1B -> 5B = -0.503039
|
||
1B -> 6B = -0.496055
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.504644 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.427485
|
||
1A -> 6A = -0.562472
|
||
1B -> 5B = -0.496055
|
||
1B -> 6B = 0.503039
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.626078 eV f = 0.7262 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.448332
|
||
1A -> 6A = 0.545936
|
||
1B -> 5B = -0.604077
|
||
1B -> 6B = -0.366249
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.626078 eV f = 0.7262 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.545936
|
||
1A -> 6A = -0.448332
|
||
1B -> 5B = 0.366249
|
||
1B -> 6B = -0.604077
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.435059 eV f = 0.0693 <S**2> = 0.8577
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.556939
|
||
1A -> 7A = 0.418707
|
||
1A -> 10A = 0.109395
|
||
1B -> 4B = -0.556939
|
||
1B -> 7B = 0.418707
|
||
1B -> 10B = 0.109395
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.451338 eV f = 0.0000 <S**2> = 0.8622
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.548623
|
||
1A -> 7A = -0.428081
|
||
1A -> 10A = -0.114559
|
||
1B -> 4B = -0.548623
|
||
1B -> 7B = 0.428081
|
||
1B -> 10B = 0.114559
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.169585 eV f = 0.0000 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.185634
|
||
1A -> 10A = -0.679834
|
||
1B -> 7B = -0.185634
|
||
1B -> 10B = 0.679834
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.174710 eV f = 0.0000 <S**2> = 0.9955
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.181464
|
||
1A -> 10A = 0.680911
|
||
1B -> 7B = -0.181464
|
||
1B -> 10B = 0.680911
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.242382 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.518400
|
||
1A -> 9A = -0.480605
|
||
1B -> 8B = -0.667366
|
||
1B -> 9B = -0.233113
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.242382 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.480605
|
||
1A -> 9A = 0.518400
|
||
1B -> 8B = 0.233113
|
||
1B -> 9B = -0.667366
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.242566 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.396220
|
||
1A -> 9A = 0.585497
|
||
1B -> 8B = -0.702861
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.242566 eV f = 0.0000 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.585497
|
||
1A -> 9A = -0.396220
|
||
1B -> 9B = -0.702861
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.931990 eV f = 0.0000 <S**2> = 0.9999
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704489
|
||
1B -> 11B = -0.704489
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.932183 eV f = 0.0001 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704490
|
||
1B -> 11B = -0.704490
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.161461
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9998998874
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.488 seconds
|
||
|
||
Total CPU time for QuAcK = 18.553 seconds
|
||
|