2705 lines
197 KiB
Plaintext
2705 lines
197 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.436229 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 1.0393493690
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------------------
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Nuclear repulsion energy = 0.9621403830
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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
|
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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
|
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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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------------------
|
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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 = 1.294 seconds
|
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|
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|
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Lowdin orthogonalization
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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 | -1.0192011831 | -0.8744794175 | 1.000000 |
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| 2 | -1.0915743426 | -0.7586518507 | 0.030781 |
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||
| 3 | -1.0952350225 | -0.7397147195 | 0.014190 |
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||
| 4 | -1.0960004669 | -0.7363028182 | 0.008150 |
|
||
| 5 | -1.0962656957 | -0.7356043407 | 0.004879 |
|
||
| 6 | -1.0963642624 | -0.7354420142 | 0.002965 |
|
||
| 7 | -1.0964012556 | -0.7354000306 | 0.001812 |
|
||
| 8 | -1.0964151627 | -0.7353881925 | 0.001110 |
|
||
| 9 | -1.0964203926 | -0.7353846127 | 0.000680 |
|
||
| 10 | -1.0964223595 | -0.7353834674 | 0.000417 |
|
||
| 11 | -1.0964230992 | -0.7353830843 | 0.000256 |
|
||
| 12 | -1.0964233774 | -0.7353829516 | 0.000157 |
|
||
| 13 | -1.0964234821 | -0.7353829045 | 0.000096 |
|
||
| 14 | -1.0964235214 | -0.7353828875 | 0.000059 |
|
||
| 15 | -1.0964235362 | -0.7353828813 | 0.000036 |
|
||
| 16 | -1.0964235418 | -0.7353828790 | 0.000022 |
|
||
| 17 | -1.0964235439 | -0.7353828781 | 0.000014 |
|
||
| 18 | -1.0964235447 | -0.7353828778 | 0.000008 |
|
||
| 19 | -1.0964235450 | -0.7353828777 | 0.000005 |
|
||
| 20 | -1.0964235451 | -0.7353828776 | 0.000003 |
|
||
| 21 | -1.0964235451 | -0.7353828776 | 0.000002 |
|
||
| 22 | -1.0964235451 | -0.7353828776 | 0.000001 |
|
||
| 23 | -1.0964235451 | -0.7353828776 | 0.000001 |
|
||
| 24 | -1.0964235451 | -0.7353828776 | 0.000000 |
|
||
| 25 | -1.0964235451 | -0.7353828776 | 0.000000 |
|
||
| 26 | -1.0964235452 | -0.7353828776 | 0.000000 |
|
||
| 27 | -1.0964235452 | -0.7353828776 | 0.000000 |
|
||
| 28 | -1.0964235452 | -0.7353828776 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.7939468058 au
|
||
One-electron a energy: -1.3969734029 au
|
||
One-electron b energy: -1.3969734029 au
|
||
Kinetic energy: 1.3715452518 au
|
||
Kinetic a energy: 0.6857726259 au
|
||
Kinetic b energy: 0.6857726259 au
|
||
Potential energy: -4.1654920575 au
|
||
Potential a energy: -2.0827460288 au
|
||
Potential b energy: -2.0827460288 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.7353828776 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.7353828776 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 1.4707657552 au
|
||
Hartree aa energy: 0.3676914388 au
|
||
Hartree ab energy: 0.7353828776 au
|
||
Hartree bb energy: 0.3676914388 au
|
||
Exchange energy: -0.7353828776 au
|
||
Exchange a energy: -0.3676914388 au
|
||
Exchange b energy: -0.3676914388 au
|
||
-------------------------------------------------
|
||
Electronic energy: -2.0585639282 au
|
||
Nuclear repulsion: 0.9621403830 au
|
||
UHF energy: -1.0964235452 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -18.002795 eV
|
||
UHF LUMO a energy: 4.396322 eV
|
||
UHF HOMOa-LUMOa gap: 22.399117 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -18.002795 eV
|
||
UHF LUMO b energy: 4.396322 eV
|
||
UHF HOMOb-LUMOb gap : 22.399117 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 1.000000
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.000000
|
||
-------------------------------------------------
|
||
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 -0.98239155 0.28710633 0.03433161 0.00000000 0.00000000
|
||
2 0.05522908 0.10290642 -0.04583720 0.00000000 0.00000000
|
||
3 0.24434382 -2.71034794 1.41540967 0.00000000 0.00000000
|
||
4 0.22165721 4.01464680 -1.09316214 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.45564964 -0.01484037
|
||
6 0.00000000 0.00000000 0.00000000 0.01484037 0.45564964
|
||
7 -0.00949231 -0.02716854 -0.05930825 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.63360215 0.05320594
|
||
9 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360215
|
||
10 -0.00257565 -0.02567260 0.21529451 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.80761537 -0.02630379
|
||
12 0.00000000 0.00000000 0.00000000 0.02630379 0.80761537
|
||
13 -0.01200152 -0.40264040 -0.15345380 0.00000000 0.00000000
|
||
14 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00152228 0.00004958
|
||
17 -0.00096044 0.01487095 -0.01729723 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00004958 -0.00152228
|
||
19 -0.00351533 -0.00805255 -0.04241989 0.00000000 0.00000000
|
||
20 -0.00164511 0.14575039 -0.18181676 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00954602 -0.00031091
|
||
23 -0.00164511 0.14575039 -0.18181676 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00031091 0.00954602
|
||
25 0.00166149 0.11782097 -0.27729361 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.66948760 -0.02180501
|
||
27 0.00000000 0.00000000 0.00000000 0.00975150 0.29940396
|
||
28 -0.00113758 0.00998270 -0.04073334 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.29940396 -0.00975150
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.30139307 -0.00981628
|
||
32 0.00000000 0.00000000 0.00000000 0.02180501 0.66948760
|
||
33 -0.00113758 0.00998270 -0.04073334 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00981628 0.30139307
|
||
35 -0.00265272 -0.00587038 -0.14153268 0.00000000 0.00000000
|
||
36 -0.98239182 -0.28710615 0.03433159 0.00000000 0.00000000
|
||
37 0.05522901 -0.10290644 -0.04583722 0.00000000 0.00000000
|
||
38 0.24434358 2.71034748 1.41541093 0.00000000 0.00000000
|
||
39 0.22165710 -4.01464649 -1.09316373 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.45564967 -0.01484038
|
||
41 0.00000000 0.00000000 0.00000000 0.01484038 0.45564967
|
||
42 0.00949230 -0.02716857 0.05930824 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -1.63360220 0.05320594
|
||
44 0.00000000 0.00000000 0.00000000 -0.05320594 -1.63360220
|
||
45 0.00257564 -0.02567253 -0.21529452 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.80761560 -0.02630380
|
||
47 0.00000000 0.00000000 0.00000000 0.02630380 0.80761560
|
||
48 0.01200153 -0.40264050 0.15345362 0.00000000 0.00000000
|
||
49 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00152228 -0.00004958
|
||
52 -0.00096044 -0.01487094 -0.01729724 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00004958 0.00152228
|
||
54 -0.00351533 0.00805256 -0.04241989 0.00000000 0.00000000
|
||
55 -0.00164511 -0.14575034 -0.18181682 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00954605 0.00031091
|
||
58 -0.00164511 -0.14575034 -0.18181682 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00031091 -0.00954605
|
||
60 0.00166149 -0.11782088 -0.27729366 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.66948764 -0.02180502
|
||
62 0.00000000 0.00000000 0.00000000 0.00975150 0.29940397
|
||
63 0.00113758 0.00998269 0.04073334 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.29940397 -0.00975150
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.30139310 -0.00981628
|
||
67 0.00000000 0.00000000 0.00000000 0.02180502 0.66948764
|
||
68 0.00113758 0.00998269 0.04073334 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00981628 0.30139310
|
||
70 0.00265272 -0.00587043 0.14153268 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.00595797 -0.29925762 0.00000000 0.00000000 1.76799811
|
||
2 -0.12702823 0.43025221 0.00000000 0.00000000 0.59847336
|
||
3 -9.24690682 1.46301156 0.00000000 0.00000000 -3.97224695
|
||
4 4.04594124 -0.48579560 0.00000000 0.00000000 0.23567267
|
||
5 0.00000000 0.00000000 0.46865597 -0.17335463 0.00000000
|
||
6 0.00000000 0.00000000 -0.17335463 -0.46865597 0.00000000
|
||
7 -0.00173754 -0.38811544 0.00000000 0.00000000 0.01673456
|
||
8 0.00000000 0.00000000 -1.08377090 0.40088406 0.00000000
|
||
9 0.00000000 0.00000000 0.40088406 1.08377090 0.00000000
|
||
10 -0.46001746 1.32604475 0.00000000 0.00000000 0.01831454
|
||
11 0.00000000 0.00000000 2.75076997 -1.01750272 0.00000000
|
||
12 0.00000000 0.00000000 -1.01750272 -2.75076997 0.00000000
|
||
13 -1.31654002 -2.23222879 0.00000000 0.00000000 -0.73559989
|
||
14 0.04232510 -0.02026482 0.00000000 0.00000000 0.04278455
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.04254193 -0.01573615 0.00000000
|
||
17 0.04232510 -0.02026482 0.00000000 0.00000000 0.04278455
|
||
18 0.00000000 0.00000000 -0.01573615 -0.04254193 0.00000000
|
||
19 -0.03339342 -0.04419168 0.00000000 0.00000000 0.13059956
|
||
20 0.39866499 -0.02487815 0.00000000 0.00000000 0.71244779
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.52342003 -0.19361172 0.00000000
|
||
23 0.39866499 -0.02487815 0.00000000 0.00000000 0.71244779
|
||
24 0.00000000 0.00000000 -0.19361172 -0.52342003 0.00000000
|
||
25 0.23627311 -0.62069066 0.00000000 0.00000000 0.73153495
|
||
26 0.00000000 0.00000000 0.62015900 -0.22939521 0.00000000
|
||
27 0.00000000 0.00000000 -0.10258866 -0.27734353 0.00000000
|
||
28 0.07249580 -0.24360402 0.00000000 0.00000000 0.00745428
|
||
29 0.00000000 0.00000000 0.27734353 -0.10258866 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.36638832 -0.13552609 0.00000000
|
||
32 0.00000000 0.00000000 -0.22939521 -0.62015900 0.00000000
|
||
33 0.07249580 -0.24360402 0.00000000 0.00000000 0.00745428
|
||
34 0.00000000 0.00000000 -0.13552609 -0.36638832 0.00000000
|
||
35 0.07423999 -0.67493774 0.00000000 0.00000000 0.13500833
|
||
36 0.00595785 -0.29925765 0.00000000 0.00000000 1.76799835
|
||
37 0.12702833 0.43025183 0.00000000 0.00000000 0.59847005
|
||
38 9.24690654 1.46300917 0.00000000 0.00000000 -3.97226338
|
||
39 -4.04594110 -0.48579536 0.00000000 0.00000000 0.23567357
|
||
40 0.00000000 0.00000000 -0.46865590 0.17335461 0.00000000
|
||
41 0.00000000 0.00000000 0.17335461 0.46865590 0.00000000
|
||
42 -0.00173753 0.38811544 0.00000000 0.00000000 -0.01673458
|
||
43 0.00000000 0.00000000 1.08377065 -0.40088397 0.00000000
|
||
44 0.00000000 0.00000000 -0.40088397 -1.08377065 0.00000000
|
||
45 -0.46001747 -1.32604456 0.00000000 0.00000000 -0.01831285
|
||
46 0.00000000 0.00000000 -2.75076988 1.01750268 0.00000000
|
||
47 0.00000000 0.00000000 1.01750268 2.75076988 0.00000000
|
||
48 -1.31653984 2.23222943 0.00000000 0.00000000 0.73560462
|
||
49 -0.04232510 -0.02026481 0.00000000 0.00000000 0.04278458
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.04254193 -0.01573615 0.00000000
|
||
52 -0.04232510 -0.02026481 0.00000000 0.00000000 0.04278458
|
||
53 0.00000000 0.00000000 -0.01573615 -0.04254193 0.00000000
|
||
54 0.03339343 -0.04419169 0.00000000 0.00000000 0.13059949
|
||
55 -0.39866493 -0.02487814 0.00000000 0.00000000 0.71244781
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.52342002 -0.19361172 0.00000000
|
||
58 -0.39866493 -0.02487814 0.00000000 0.00000000 0.71244781
|
||
59 0.00000000 0.00000000 -0.19361172 -0.52342002 0.00000000
|
||
60 -0.23627306 -0.62069072 0.00000000 0.00000000 0.73153428
|
||
61 0.00000000 0.00000000 -0.62015890 0.22939518 0.00000000
|
||
62 0.00000000 0.00000000 0.10258864 0.27734349 0.00000000
|
||
63 0.07249581 0.24360401 0.00000000 0.00000000 -0.00745437
|
||
64 0.00000000 0.00000000 -0.27734349 0.10258864 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.36638828 0.13552608 0.00000000
|
||
67 0.00000000 0.00000000 0.22939518 0.62015890 0.00000000
|
||
68 0.07249581 0.24360401 0.00000000 0.00000000 -0.00745437
|
||
69 0.00000000 0.00000000 0.13552608 0.36638828 0.00000000
|
||
70 0.07424000 0.67493773 0.00000000 0.00000000 -0.13500843
|
||
11 12 13 14 15
|
||
1 0.22963030 -1.63262020 0.00000000 0.00000000 0.00000000
|
||
2 -14.68506370 -6.45650181 0.00000000 0.00000000 0.00000000
|
||
3 -61.10267424 -5.94564540 0.00000000 0.00000000 0.00000000
|
||
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55 0.00000000 0.00000000 -9.19169688 2.59564735 -3.02377781
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.45487267 2.11011963 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -9.19169688 2.59564735 -3.02377781
|
||
59 2.11011963 0.45487267 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -23.52295433 1.11760220 -3.89270106
|
||
61 0.04531068 -0.21019277 0.00000000 0.00000000 0.00000000
|
||
62 -0.09400107 -0.02026355 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
|
||
64 0.02026355 -0.09400107 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.41856350 -1.94168415 0.00000000 0.00000000 0.00000000
|
||
67 -0.21019277 -0.04531068 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
|
||
69 -1.94168415 -0.41856350 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -31.54238667 1.94320170 -0.47965532
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.98239182 -0.28710615 -0.03433159 0.00000000 0.00000000
|
||
2 -0.05522901 -0.10290644 0.04583722 0.00000000 0.00000000
|
||
3 -0.24434358 2.71034748 -1.41541093 0.00000000 0.00000000
|
||
4 -0.22165710 -4.01464649 1.09316373 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.45300813 -0.05119079
|
||
6 0.00000000 0.00000000 0.00000000 0.05119079 0.45300813
|
||
7 0.00949230 0.02716857 0.05930824 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.62413170 0.18353001
|
||
9 0.00000000 0.00000000 0.00000000 -0.18353001 -1.62413170
|
||
10 0.00257564 0.02567253 -0.21529452 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.80293360 -0.09073304
|
||
12 0.00000000 0.00000000 0.00000000 0.09073304 0.80293360
|
||
13 0.01200153 0.40264050 0.15345362 0.00000000 0.00000000
|
||
14 0.00096044 -0.01487094 0.01729724 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00151345 0.00017102
|
||
17 0.00096044 -0.01487094 0.01729724 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00017102 -0.00151345
|
||
19 0.00351533 0.00805256 0.04241989 0.00000000 0.00000000
|
||
20 0.00164511 -0.14575034 0.18181682 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00949071 -0.00107247
|
||
23 0.00164511 -0.14575034 0.18181682 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00107247 0.00949071
|
||
25 -0.00166149 -0.11782088 0.27729366 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.66560641 -0.07521480
|
||
27 0.00000000 0.00000000 0.00000000 0.03363708 0.29766824
|
||
28 0.00113758 -0.00998269 0.04073334 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.29766824 -0.03363708
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.29964583 -0.03386055
|
||
32 0.00000000 0.00000000 0.00000000 0.07521480 0.66560641
|
||
33 0.00113758 -0.00998269 0.04073334 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.03386055 0.29964583
|
||
35 0.00265272 0.00587043 0.14153268 0.00000000 0.00000000
|
||
36 0.98239155 0.28710633 -0.03433161 0.00000000 0.00000000
|
||
37 -0.05522908 0.10290642 0.04583720 0.00000000 0.00000000
|
||
38 -0.24434382 -2.71034794 -1.41540967 0.00000000 0.00000000
|
||
39 -0.22165721 4.01464680 1.09316214 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.45300809 -0.05119079
|
||
41 0.00000000 0.00000000 0.00000000 0.05119079 0.45300809
|
||
42 -0.00949231 0.02716854 -0.05930825 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -1.62413164 0.18353000
|
||
44 0.00000000 0.00000000 0.00000000 -0.18353000 -1.62413164
|
||
45 -0.00257565 0.02567260 0.21529451 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.80293337 -0.09073301
|
||
47 0.00000000 0.00000000 0.00000000 0.09073301 0.80293337
|
||
48 -0.01200152 0.40264040 -0.15345380 0.00000000 0.00000000
|
||
49 0.00096044 0.01487095 0.01729723 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00151345 -0.00017102
|
||
52 0.00096044 0.01487095 0.01729723 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00017102 0.00151345
|
||
54 0.00351533 -0.00805255 0.04241989 0.00000000 0.00000000
|
||
55 0.00164511 0.14575039 0.18181676 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00949068 0.00107247
|
||
58 0.00164511 0.14575039 0.18181676 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.00107247 -0.00949068
|
||
60 -0.00166149 0.11782097 0.27729361 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.66560637 -0.07521480
|
||
62 0.00000000 0.00000000 0.00000000 0.03363708 0.29766822
|
||
63 -0.00113758 -0.00998270 -0.04073334 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.29766822 -0.03363708
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.29964580 -0.03386055
|
||
67 0.00000000 0.00000000 0.00000000 0.07521480 0.66560637
|
||
68 -0.00113758 -0.00998270 -0.04073334 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.03386055 0.29964580
|
||
70 -0.00265272 0.00587038 -0.14153268 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00595785 0.29925765 0.00000000 0.00000000 1.76799835
|
||
2 0.12702833 -0.43025183 0.00000000 0.00000000 0.59847005
|
||
3 9.24690654 -1.46300917 0.00000000 0.00000000 -3.97226339
|
||
4 -4.04594110 0.48579536 0.00000000 0.00000000 0.23567357
|
||
5 0.00000000 0.00000000 0.49252220 0.08433299 0.00000000
|
||
6 0.00000000 0.00000000 0.08433299 -0.49252220 0.00000000
|
||
7 0.00173753 0.38811544 0.00000000 0.00000000 0.01673458
|
||
8 0.00000000 0.00000000 -1.13896168 -0.19502073 0.00000000
|
||
9 0.00000000 0.00000000 -0.19502073 1.13896168 0.00000000
|
||
10 0.46001747 -1.32604456 0.00000000 0.00000000 0.01831285
|
||
11 0.00000000 0.00000000 2.89085284 0.49499141 0.00000000
|
||
12 0.00000000 0.00000000 0.49499141 -2.89085284 0.00000000
|
||
13 1.31653984 2.23222943 0.00000000 0.00000000 -0.73560462
|
||
14 -0.04232510 0.02026481 0.00000000 0.00000000 0.04278458
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.04470838 0.00765527 0.00000000
|
||
17 -0.04232510 0.02026481 0.00000000 0.00000000 0.04278458
|
||
18 0.00000000 0.00000000 0.00765527 -0.04470838 0.00000000
|
||
19 0.03339343 0.04419169 0.00000000 0.00000000 0.13059949
|
||
20 -0.39866493 0.02487814 0.00000000 0.00000000 0.71244781
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.55007519 0.09418760 0.00000000
|
||
23 -0.39866493 0.02487814 0.00000000 0.00000000 0.71244781
|
||
24 0.00000000 0.00000000 0.09418760 -0.55007519 0.00000000
|
||
25 -0.23627306 0.62069072 0.00000000 0.00000000 0.73153428
|
||
26 0.00000000 0.00000000 0.65174049 0.11159542 0.00000000
|
||
27 0.00000000 0.00000000 0.04990699 -0.29146721 0.00000000
|
||
28 -0.07249581 0.24360401 0.00000000 0.00000000 0.00745437
|
||
29 0.00000000 0.00000000 0.29146721 0.04990699 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.38504660 0.06593029 0.00000000
|
||
32 0.00000000 0.00000000 0.11159542 -0.65174049 0.00000000
|
||
33 -0.07249581 0.24360401 0.00000000 0.00000000 0.00745437
|
||
34 0.00000000 0.00000000 0.06593029 -0.38504660 0.00000000
|
||
35 -0.07424000 0.67493773 0.00000000 0.00000000 0.13500843
|
||
36 -0.00595797 0.29925762 0.00000000 0.00000000 1.76799811
|
||
37 -0.12702823 -0.43025221 0.00000000 0.00000000 0.59847336
|
||
38 -9.24690682 -1.46301156 0.00000000 0.00000000 -3.97224695
|
||
39 4.04594124 0.48579560 0.00000000 0.00000000 0.23567267
|
||
40 0.00000000 0.00000000 -0.49252227 -0.08433300 0.00000000
|
||
41 0.00000000 0.00000000 -0.08433300 0.49252227 0.00000000
|
||
42 0.00173754 -0.38811544 0.00000000 0.00000000 -0.01673456
|
||
43 0.00000000 0.00000000 1.13896193 0.19502078 0.00000000
|
||
44 0.00000000 0.00000000 0.19502078 -1.13896193 0.00000000
|
||
45 0.46001746 1.32604475 0.00000000 0.00000000 -0.01831454
|
||
46 0.00000000 0.00000000 -2.89085294 -0.49499142 0.00000000
|
||
47 0.00000000 0.00000000 -0.49499142 2.89085294 0.00000000
|
||
48 1.31654002 -2.23222879 0.00000000 0.00000000 0.73559989
|
||
49 0.04232510 0.02026482 0.00000000 0.00000000 0.04278455
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.04470838 0.00765527 0.00000000
|
||
52 0.04232510 0.02026482 0.00000000 0.00000000 0.04278455
|
||
53 0.00000000 0.00000000 0.00765527 -0.04470838 0.00000000
|
||
54 -0.03339342 0.04419168 0.00000000 0.00000000 0.13059956
|
||
55 0.39866499 0.02487815 0.00000000 0.00000000 0.71244779
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.55007520 0.09418760 0.00000000
|
||
58 0.39866499 0.02487815 0.00000000 0.00000000 0.71244779
|
||
59 0.00000000 0.00000000 0.09418760 -0.55007520 0.00000000
|
||
60 0.23627311 0.62069066 0.00000000 0.00000000 0.73153495
|
||
61 0.00000000 0.00000000 -0.65174059 -0.11159544 0.00000000
|
||
62 0.00000000 0.00000000 -0.04990700 0.29146725 0.00000000
|
||
63 -0.07249580 -0.24360402 0.00000000 0.00000000 -0.00745428
|
||
64 0.00000000 0.00000000 -0.29146725 -0.04990700 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.38504665 -0.06593030 0.00000000
|
||
67 0.00000000 0.00000000 -0.11159544 0.65174059 0.00000000
|
||
68 -0.07249580 -0.24360402 0.00000000 0.00000000 -0.00745428
|
||
69 0.00000000 0.00000000 -0.06593030 0.38504665 0.00000000
|
||
70 -0.07423999 -0.67493774 0.00000000 0.00000000 -0.13500833
|
||
11 12 13 14 15
|
||
1 -0.22962980 -1.63261989 0.00000000 0.00000000 0.00000000
|
||
2 14.68506390 -6.45650176 0.00000000 0.00000000 0.00000000
|
||
3 61.10267323 -5.94564586 0.00000000 0.00000000 0.00000000
|
||
4 -1.72468561 -2.09184104 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.31575380 0.00959810 0.00000000
|
||
6 0.00000000 0.00000000 -0.00959810 -1.31575380 0.00000000
|
||
7 -0.11709533 0.09340611 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 5.02251144 -0.03663797 0.00000000
|
||
9 0.00000000 0.00000000 0.03663797 5.02251144 0.00000000
|
||
10 6.80157066 -1.69068795 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.90814496 0.00662469 0.00000000
|
||
12 0.00000000 0.00000000 -0.00662469 -0.90814496 0.00000000
|
||
13 18.88952661 -4.36721174 0.00000000 0.00000000 0.00000000
|
||
14 -0.10790960 -0.05992172 0.00000000 0.00000000 -0.07864175
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015628
|
||
16 0.00000000 0.00000000 0.00858663 -0.00006264 0.00000000
|
||
17 -0.10790960 -0.05992172 0.00000000 0.00000000 0.07864175
|
||
18 0.00000000 0.00000000 0.00006264 0.00858663 0.00000000
|
||
19 0.25641033 -0.00527128 0.00000000 0.00000000 0.00000000
|
||
20 0.41753961 -1.29302077 0.00000000 0.00000000 0.51217732
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00101783
|
||
22 0.00000000 0.00000000 -0.03408040 0.00024861 0.00000000
|
||
23 0.41753961 -1.29302077 0.00000000 0.00000000 -0.51217732
|
||
24 0.00000000 0.00000000 -0.00024861 -0.03408040 0.00000000
|
||
25 3.27178057 -2.12661121 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -1.98266808 0.01446307 0.00000000
|
||
27 0.00000000 0.00000000 -0.00646808 -0.88667612 0.00000000
|
||
28 -0.27437936 -0.07501088 0.00000000 0.00000000 -0.01578762
|
||
29 0.00000000 0.00000000 -0.88667612 0.00646808 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003137
|
||
31 0.00000000 0.00000000 -0.90079394 0.00657107 0.00000000
|
||
32 0.00000000 0.00000000 -0.01446307 -1.98266808 0.00000000
|
||
33 -0.27437936 -0.07501088 0.00000000 0.00000000 0.01578762
|
||
34 0.00000000 0.00000000 -0.00657107 -0.90079394 0.00000000
|
||
35 -0.32337486 -0.05985961 0.00000000 0.00000000 0.00000000
|
||
36 0.22963030 1.63262020 0.00000000 0.00000000 0.00000000
|
||
37 -14.68506370 6.45650181 0.00000000 0.00000000 0.00000000
|
||
38 -61.10267424 5.94564540 0.00000000 0.00000000 0.00000000
|
||
39 1.72468564 2.09184101 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -1.31575374 0.00959810 0.00000000
|
||
41 0.00000000 0.00000000 -0.00959810 -1.31575374 0.00000000
|
||
42 -0.11709533 0.09340612 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 5.02251131 -0.03663797 0.00000000
|
||
44 0.00000000 0.00000000 0.03663797 5.02251131 0.00000000
|
||
45 6.80157062 -1.69068803 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.90814471 0.00662469 0.00000000
|
||
47 0.00000000 0.00000000 -0.00662469 -0.90814471 0.00000000
|
||
48 18.88952692 -4.36721162 0.00000000 0.00000000 0.00000000
|
||
49 0.10790961 0.05992172 0.00000000 0.00000000 -0.07864175
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00015628
|
||
51 0.00000000 0.00000000 -0.00858664 0.00006264 0.00000000
|
||
52 0.10790961 0.05992172 0.00000000 0.00000000 0.07864175
|
||
53 0.00000000 0.00000000 -0.00006264 -0.00858664 0.00000000
|
||
54 -0.25641029 0.00527130 0.00000000 0.00000000 0.00000000
|
||
55 -0.41753941 1.29302087 0.00000000 0.00000000 0.51217727
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00101783
|
||
57 0.00000000 0.00000000 0.03408027 -0.00024861 0.00000000
|
||
58 -0.41753941 1.29302087 0.00000000 0.00000000 -0.51217727
|
||
59 0.00000000 0.00000000 0.00024861 0.03408027 0.00000000
|
||
60 -3.27178042 2.12661129 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -1.98266799 0.01446307 0.00000000
|
||
62 0.00000000 0.00000000 -0.00646808 -0.88667608 0.00000000
|
||
63 -0.27437935 -0.07501087 0.00000000 0.00000000 0.01578763
|
||
64 0.00000000 0.00000000 -0.88667608 0.00646808 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00003137
|
||
66 0.00000000 0.00000000 -0.90079388 0.00657107 0.00000000
|
||
67 0.00000000 0.00000000 -0.01446307 -1.98266799 0.00000000
|
||
68 -0.27437935 -0.07501087 0.00000000 0.00000000 -0.01578763
|
||
69 0.00000000 0.00000000 -0.00657107 -0.90079388 0.00000000
|
||
70 -0.32337487 -0.05985959 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.04045750 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 -1.67992667 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 -1.70045842 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.42528378 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -0.55310745 -0.32043848 0.00000000
|
||
6 0.00000000 0.00000000 0.32043848 -0.55310745 0.00000000
|
||
7 0.00000000 0.52288019 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.32377073 -0.18757404 0.00000000
|
||
9 0.00000000 0.00000000 0.18757404 -0.32377073 0.00000000
|
||
10 0.00000000 -1.74375464 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -2.57967670 -1.49451553 0.00000000
|
||
12 0.00000000 0.00000000 1.49451553 -2.57967670 0.00000000
|
||
13 0.00000000 2.21363698 0.00000000 0.00000000 0.00000000
|
||
14 -0.00013534 0.07027215 0.00000000 0.00000000 -0.00334839
|
||
15 0.09080767 0.00000000 0.00000000 0.00000000 -0.03651132
|
||
16 0.00000000 0.00000000 -0.16398500 -0.09500343 0.00000000
|
||
17 0.00013534 0.07027215 0.00000000 0.00000000 0.00334839
|
||
18 0.00000000 0.00000000 0.09500343 -0.16398500 0.00000000
|
||
19 0.00000000 0.15748800 0.00000000 0.00000000 0.00000000
|
||
20 0.00088147 0.14335036 0.00000000 0.00000000 0.14625699
|
||
21 -0.59141142 0.00000000 0.00000000 0.00000000 1.59480449
|
||
22 0.00000000 0.00000000 -2.04788450 -1.18642587 0.00000000
|
||
23 -0.00088147 0.14335036 0.00000000 0.00000000 -0.14625699
|
||
24 0.00000000 0.00000000 1.18642587 -2.04788450 0.00000000
|
||
25 0.00000000 2.38642108 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -0.65640166 -0.38028117 0.00000000
|
||
27 0.00000000 0.00000000 0.17006691 -0.29355175 0.00000000
|
||
28 -0.00002717 0.34674384 0.00000000 0.00000000 0.02233957
|
||
29 0.00000000 0.00000000 -0.29355175 -0.17006691 0.00000000
|
||
30 0.01822998 0.00000000 0.00000000 0.00000000 0.24359351
|
||
31 0.00000000 0.00000000 -0.60229578 -0.34893535 0.00000000
|
||
32 0.00000000 0.00000000 0.38028117 -0.65640166 0.00000000
|
||
33 0.00002717 0.34674384 0.00000000 0.00000000 -0.02233957
|
||
34 0.00000000 0.00000000 0.34893535 -0.60229578 0.00000000
|
||
35 0.00000000 1.20486293 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.04045758 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 -1.67992759 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 -1.70046027 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.42528380 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.55310755 0.32043853 0.00000000
|
||
41 0.00000000 0.00000000 -0.32043853 0.55310755 0.00000000
|
||
42 0.00000000 -0.52288020 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.32377041 0.18757385 0.00000000
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33 2.74664132 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 -2.66035537 0.18379786 1.54878457 -0.50998832
|
||
35 5.27468665 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 2.51884666 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 1.28707216 -0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -2.24230531 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -0.58870405 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.20634359 2.98669021 0.17908486 0.54386318
|
||
41 0.00000000 2.98669021 -0.20634359 -0.54386318 0.17908486
|
||
42 -2.72688390 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.95692280 -13.85083957 0.70379027 2.13734214
|
||
44 0.00000000 -13.85083957 0.95692280 -2.13734214 0.70379027
|
||
45 12.69892633 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.04901806 0.70950475 -0.05196446 -0.15781099
|
||
47 0.00000000 0.70950475 -0.04901806 0.15781099 -0.05196446
|
||
48 -0.10230931 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.15828338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.02767130 -0.40052427 0.12758049 0.38744945
|
||
52 -0.15828338 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.40052427 0.02767130 -0.38744945 0.12758049
|
||
54 0.48645200 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.69667512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.07107225 1.02872486 0.10396751 0.31573915
|
||
58 0.69667512 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 1.02872486 -0.07107225 -0.31573915 0.10396751
|
||
60 -1.74354420 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.44022196 6.37192864 -0.27412655 -0.83249548
|
||
62 0.00000000 2.84961312 -0.19687325 0.37230330 -0.12259312
|
||
63 -2.74664125 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.19687325 2.84961312 -0.12259312 -0.37230330
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.18379785 2.66035523 -0.50998838 -1.54878478
|
||
67 0.00000000 6.37192864 -0.44022196 0.83249548 -0.27412655
|
||
68 -2.74664125 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 2.66035523 -0.18379785 1.54878478 -0.50998838
|
||
70 -5.27468642 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 0.00000000 0.00000000 -1.63694043 -6.14681607 -3.30963132
|
||
2 0.00000000 0.00000000 -15.95540642 8.85779649 72.61144825
|
||
3 0.00000000 0.00000000 -12.88350435 4.92730797 20.16935010
|
||
4 0.00000000 0.00000000 0.38036317 1.55065093 0.63037148
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -2.01920390 0.60099200 -3.93576363
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 0.88566046 -2.20690696 55.28160576
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -4.88646023 -0.37485839 6.60459642
|
||
14 -0.00267677 -1.22281313 0.60645507 -1.39190394 -2.64684155
|
||
15 1.41198297 -0.00309087 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00267677 1.22281313 0.60645507 -1.39190394 -2.64684155
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.61386035 -2.93266675 2.16628286
|
||
20 -0.00090235 -0.41221454 0.73139758 -1.21710583 1.01976677
|
||
21 0.47598436 -0.00104194 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00090235 0.41221454 0.73139758 -1.21710583 1.01976677
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -2.01168125 -2.89679042 10.35625575
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00235487 -1.07576023 -1.66746502 0.32271572 -5.61185940
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 1.24218091 -0.00271917 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 0.00235487 1.07576023 -1.66746502 0.32271572 -5.61185940
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -5.08241077 -0.81910228 -10.54167299
|
||
36 0.00000000 0.00000000 1.63694052 -6.14681081 3.30964110
|
||
37 0.00000000 0.00000000 15.95540640 8.85768050 -72.61146235
|
||
38 0.00000000 0.00000000 12.88350429 4.92727581 -20.16935793
|
||
39 0.00000000 0.00000000 -0.38036319 1.55064992 -0.63037395
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -2.01920392 -0.60099832 -3.93576268
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 0.88566059 2.20699536 55.28160225
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -4.88646023 0.37486893 6.60459583
|
||
49 0.00267677 1.22281313 -0.60645507 -1.39189972 2.64684377
|
||
50 -1.41198298 0.00309087 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.00267677 -1.22281313 -0.60645507 -1.39189972 2.64684377
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.61386036 -2.93267022 -2.16627820
|
||
55 0.00090235 0.41221454 -0.73139757 -1.21710748 -1.01976483
|
||
56 -0.47598435 0.00104194 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00090235 -0.41221454 -0.73139757 -1.21710748 -1.01976483
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 2.01168124 -2.89680699 -10.35625114
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -0.00235487 -1.07576023 -1.66746505 -0.32272470 -5.61185888
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 1.24218091 -0.00271917 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 0.00235487 1.07576023 -1.66746505 -0.32272470 -5.61185888
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -5.08241083 0.81908540 -10.54167429
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 7.80593114 59.89603784 68.93206776
|
||
2 0.00000000 0.00000000 96.05146612 -25.34025769 -22.83436968
|
||
3 0.00000000 0.00000000 2.23209301 -32.76694565 -37.33951455
|
||
4 0.00000000 0.00000000 -0.34780021 -17.37541222 -19.11723760
|
||
5 0.43842893 -2.28632274 0.00000000 0.00000000 0.00000000
|
||
6 -2.28632274 -0.43842893 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -21.53892862 -0.28406874 1.86656025
|
||
8 0.66012665 -3.44243382 0.00000000 0.00000000 0.00000000
|
||
9 -3.44243382 -0.66012665 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 114.41275526 0.76197203 4.90045125
|
||
11 0.19698226 -1.02722471 0.00000000 0.00000000 0.00000000
|
||
12 -1.02722471 -0.19698226 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 6.01379980 -0.91347178 0.73755787
|
||
14 0.00000000 0.00000000 -0.44911789 3.46891344 3.10124286
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.58121254 -3.03091187 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.44911789 3.46891344 3.10124286
|
||
18 -3.03091187 -0.58121254 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 1.80677975 2.17017208 5.31437643
|
||
20 0.00000000 0.00000000 9.19169688 2.59564735 3.02377781
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.40652779 -2.11996442 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 9.19169688 2.59564735 3.02377781
|
||
24 -2.11996442 -0.40652779 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 23.52295433 1.11760220 3.89270106
|
||
26 0.04049496 -0.21117343 0.00000000 0.00000000 0.00000000
|
||
27 -0.09443963 -0.01810990 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -15.17610905 -0.18985644 -0.83594110
|
||
29 0.01810990 -0.09443963 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.37407764 -1.95074311 0.00000000 0.00000000 0.00000000
|
||
32 -0.21117343 -0.04049496 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -15.17610905 -0.18985644 -0.83594110
|
||
34 -1.95074311 -0.37407764 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -31.54238667 -1.94320170 -0.47965532
|
||
36 0.00000000 0.00000000 -7.80593113 59.89603767 -68.93206791
|
||
37 -0.00000000 0.00000000 -96.05146614 -25.34025761 22.83436974
|
||
38 0.00000000 0.00000000 -2.23209302 -32.76694556 37.33951463
|
||
39 0.00000000 0.00000000 0.34780021 -17.37541217 19.11723764
|
||
40 -0.43842893 2.28632274 0.00000000 0.00000000 0.00000000
|
||
41 2.28632274 0.43842893 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -21.53892862 0.28406875 1.86656025
|
||
43 -0.66012665 3.44243383 0.00000000 0.00000000 0.00000000
|
||
44 3.44243383 0.66012665 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 114.41275525 -0.76197204 4.90045125
|
||
46 -0.19698226 1.02722471 0.00000000 0.00000000 0.00000000
|
||
47 1.02722471 0.19698226 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 6.01379980 0.91347178 0.73755786
|
||
49 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.58121254 -3.03091187 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.44911789 3.46891343 -3.10124287
|
||
53 -3.03091187 -0.58121254 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -1.80677975 2.17017207 -5.31437644
|
||
55 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.40652779 -2.11996442 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -9.19169688 2.59564734 -3.02377782
|
||
59 -2.11996442 -0.40652779 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -23.52295432 1.11760220 -3.89270106
|
||
61 -0.04049496 0.21117343 0.00000000 0.00000000 0.00000000
|
||
62 0.09443963 0.01810990 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
|
||
64 -0.01810990 0.09443963 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.37407764 1.95074311 0.00000000 0.00000000 0.00000000
|
||
67 0.21117343 0.04049496 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -15.17610905 0.18985644 -0.83594110
|
||
69 1.95074311 0.37407764 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -31.54238667 1.94320171 -0.47965533
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.66159053
|
||
2 0.16156186
|
||
3 0.19889494
|
||
4 0.47470021
|
||
5 0.47470021
|
||
6 0.55179984
|
||
7 0.77805941
|
||
8 0.78901032
|
||
9 0.78901032
|
||
10 1.00915462
|
||
11 1.06505548
|
||
12 1.47280902
|
||
13 1.71025405
|
||
14 1.71025405
|
||
15 1.98610899
|
||
16 1.98610899
|
||
17 2.13585952
|
||
18 2.22165292
|
||
19 2.22165292
|
||
20 2.57348682
|
||
21 2.57348682
|
||
22 2.62630611
|
||
23 2.62630611
|
||
24 2.75228365
|
||
25 2.86208352
|
||
26 3.26896716
|
||
27 3.60254484
|
||
28 3.65751560
|
||
29 3.65751560
|
||
30 4.19387434
|
||
31 4.19387434
|
||
32 4.85943953
|
||
33 5.45007162
|
||
34 5.45007162
|
||
35 5.46594876
|
||
36 5.74630255
|
||
37 5.74630255
|
||
38 6.76950190
|
||
39 6.76950190
|
||
40 7.04470565
|
||
41 7.04470565
|
||
42 7.04540452
|
||
43 7.04540452
|
||
44 7.12610315
|
||
45 7.30678497
|
||
46 7.38939739
|
||
47 7.38939739
|
||
48 7.43272914
|
||
49 7.43272914
|
||
50 7.90849159
|
||
51 7.90849159
|
||
52 8.88948439
|
||
53 9.06034260
|
||
54 9.06034260
|
||
55 9.24039045
|
||
56 9.54767276
|
||
57 10.06653990
|
||
58 10.06653990
|
||
59 10.33616763
|
||
60 10.33616763
|
||
61 10.82279142
|
||
62 10.82279142
|
||
63 11.02255578
|
||
64 13.72993057
|
||
65 13.73788887
|
||
66 14.76680274
|
||
67 14.76680274
|
||
68 18.07353771
|
||
69 27.28774682
|
||
70 32.95735320
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.66159053
|
||
2 0.16156186
|
||
3 0.19889494
|
||
4 0.47470021
|
||
5 0.47470021
|
||
6 0.55179984
|
||
7 0.77805941
|
||
8 0.78901032
|
||
9 0.78901032
|
||
10 1.00915462
|
||
11 1.06505548
|
||
12 1.47280902
|
||
13 1.71025405
|
||
14 1.71025405
|
||
15 1.98610899
|
||
16 1.98610899
|
||
17 2.13585952
|
||
18 2.22165292
|
||
19 2.22165292
|
||
20 2.57348682
|
||
21 2.57348682
|
||
22 2.62630611
|
||
23 2.62630611
|
||
24 2.75228365
|
||
25 2.86208352
|
||
26 3.26896716
|
||
27 3.60254484
|
||
28 3.65751560
|
||
29 3.65751560
|
||
30 4.19387434
|
||
31 4.19387434
|
||
32 4.85943953
|
||
33 5.45007162
|
||
34 5.45007162
|
||
35 5.46594876
|
||
36 5.74630255
|
||
37 5.74630255
|
||
38 6.76950190
|
||
39 6.76950190
|
||
40 7.04470565
|
||
41 7.04470565
|
||
42 7.04540452
|
||
43 7.04540452
|
||
44 7.12610315
|
||
45 7.30678497
|
||
46 7.38939739
|
||
47 7.38939739
|
||
48 7.43272914
|
||
49 7.43272914
|
||
50 7.90849159
|
||
51 7.90849159
|
||
52 8.88948439
|
||
53 9.06034260
|
||
54 9.06034260
|
||
55 9.24039045
|
||
56 9.54767276
|
||
57 10.06653990
|
||
58 10.06653990
|
||
59 10.33616763
|
||
60 10.33616763
|
||
61 10.82279142
|
||
62 10.82279142
|
||
63 11.02255578
|
||
64 13.72993057
|
||
65 13.73788887
|
||
66 14.76680274
|
||
67 14.76680274
|
||
68 18.07353771
|
||
69 27.28774682
|
||
70 32.95735320
|
||
|
||
Total CPU time for UHF = 2.283 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.941 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 | 0.823152 | 22.399117 |
|
||
| 2 | 0.848822 | 23.097627 |
|
||
| 3 | 0.860485 | 23.415002 |
|
||
| 4 | 0.910529 | 24.776768 |
|
||
| 5 | 1.136291 | 30.920046 |
|
||
| 6 | 1.136291 | 30.920046 |
|
||
| 7 | 1.213390 | 33.018034 |
|
||
| 8 | 1.227569 | 33.403859 |
|
||
| 9 | 1.227569 | 33.403859 |
|
||
| 10 | 1.324829 | 36.050441 |
|
||
| 11 | 1.439650 | 39.174870 |
|
||
| 12 | 1.450601 | 39.472859 |
|
||
| 13 | 1.450601 | 39.472859 |
|
||
| 14 | 1.474749 | 40.129959 |
|
||
| 15 | 1.474749 | 40.129959 |
|
||
| 16 | 1.480816 | 40.295053 |
|
||
| 17 | 1.670745 | 45.463291 |
|
||
| 18 | 1.726646 | 46.984431 |
|
||
| 19 | 1.739733 | 47.340533 |
|
||
| 20 | 1.783083 | 48.520153 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -18.002795 -18.002795| -0.242434 -0.242434| 0.954786 0.954786| -18.234268 -18.234268|
|
||
| 2| 4.396322 4.396322| -0.178173 -0.178173| 0.995195 0.995195| 4.219006 4.219006|
|
||
| 3| 5.412207 5.412207| -0.181914 -0.181914| 0.995066 0.995066| 5.231190 5.231190|
|
||
| 4| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456|
|
||
| 5| 12.917251 12.917251| -0.500505 -0.500505| 0.988591 0.988591| 12.422456 12.422456|
|
||
| 6| 15.015239 15.015239| -0.609466 -0.609466| 0.983977 0.983977| 14.415538 14.415538|
|
||
| 7| 21.172075 21.172075| -0.608703 -0.608703| 0.972355 0.972355| 20.580200 20.580200|
|
||
| 8| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648|
|
||
| 9| 21.470064 21.470064| -0.483911 -0.483911| 0.984513 0.984513| 20.993648 20.993648|
|
||
| 10| 27.460496 27.460496| -1.052375 -1.052375| 0.807156 0.807156| 26.611065 26.611065|
|
||
| 11| 28.981636 28.981636| -0.346598 -0.346598| 0.742605 0.742605| 28.724250 28.724250|
|
||
| 12| 40.077175 40.077175| 2.417083 2.417083| 0.067101 0.067101| 40.239363 40.239363|
|
||
| 13| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829|
|
||
| 14| 46.538383 46.538383| -1.070423 -1.070423| 0.934728 0.934728| 45.537829 45.537829|
|
||
| 15| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069|
|
||
| 16| 54.044778 54.044778| -0.541291 -0.541291| 0.891775 0.891775| 53.562069 53.562069|
|
||
| 17| 58.119698 58.119698| -1.017097 -1.017097| 0.856317 0.856317| 57.248741 57.248741|
|
||
| 18| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260|
|
||
| 19| 60.454255 60.454255| -1.117361 -1.117361| 0.412575 0.412575| 59.993260 59.993260|
|
||
| 20| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402|
|
||
| 21| 70.028143 70.028143| -0.872609 -0.872609| 0.941707 0.941707| 69.206402 69.206402|
|
||
| 22| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292|
|
||
| 23| 71.465429 71.465429| -0.509775 -0.509775| 0.325904 0.325904| 71.299292 71.299292|
|
||
| 24| 74.893453 74.893453| -1.108741 -1.108741| 0.910939 0.910939| 73.883458 73.883458|
|
||
| 25| 77.881259 77.881259| -3.374910 -3.374910| 0.275776 0.275776| 76.950539 76.950539|
|
||
| 26| 88.953127 88.953127| 4.298984 4.298984| 0.024004 0.024004| 89.056318 89.056318|
|
||
| 27| 98.030238 98.030238| -1.504031 -1.504031| 0.103465 0.103465| 97.874624 97.874624|
|
||
| 28| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000|
|
||
| 29| 99.526069 99.526069| -2.679748 -2.679748| 0.269827 0.269827| 98.803000 98.803000|
|
||
| 30| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750|
|
||
| 31| 114.121134 114.121134| -0.709944 -0.709944| 0.702004 0.702004| 113.622750 113.622750|
|
||
| 32| 132.232085 132.232085| -0.690244 -0.690244| 0.824995 0.824995| 131.662637 131.662637|
|
||
| 33| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393|
|
||
| 34| 148.304003 148.304003| 0.138994 0.138994| 0.074756 0.074756| 148.314393 148.314393|
|
||
| 35| 148.736042 148.736042| -1.111728 -1.111728| 0.812989 0.812989| 147.832219 147.832219|
|
||
| 36| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585|
|
||
| 37| 156.364857 156.364857| -0.452020 -0.452020| 0.923125 0.923125| 155.947585 155.947585|
|
||
| 38| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000|
|
||
| 39| 184.207529 184.207529| 1.325853 1.325853| 0.393310 0.393310| 184.729000 184.729000|
|
||
| 40| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405|
|
||
| 41| 191.696205 191.696205| -1.419935 -1.419935| 0.744260 0.744260| 190.639405 190.639405|
|
||
| 42| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666|
|
||
| 43| 191.715222 191.715222| -8.060464 -8.060464| 0.081702 0.081702| 191.056666 191.056666|
|
||
| 44| 193.911144 193.911144| -1.607330 -1.607330| 0.124357 0.124357| 193.711260 193.711260|
|
||
| 45| 198.827746 198.827746| -6.587082 -6.587082| 0.080249 0.080249| 198.299137 198.299137|
|
||
| 46| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367|
|
||
| 47| 201.075745 201.075745| -1.434798 -1.434798| 0.900041 0.900041| 199.784367 199.784367|
|
||
| 48| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794|
|
||
| 49| 202.254862 202.254862| -0.226624 -0.226624| 0.503336 0.503336| 202.140794 202.140794|
|
||
| 50| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841|
|
||
| 51| 215.201018 215.201018| 0.080066 0.080066| 0.110205 0.110205| 215.209841 215.209841|
|
||
| 52| 241.895191 241.895191| -1.727224 -1.727224| 0.488648 0.488648| 241.051186 241.051186|
|
||
| 53| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540|
|
||
| 54| 246.544480 246.544480| -2.409305 -2.409305| 0.824694 0.824694| 244.557540 244.557540|
|
||
| 55| 251.443832 251.443832| -0.370870 -0.370870| 0.757638 0.757638| 251.162846 251.162846|
|
||
| 56| 259.805409 259.805409| 1.929178 1.929178| 0.381557 0.381557| 260.541500 260.541500|
|
||
| 57| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660|
|
||
| 58| 273.924503 273.924503| -1.494916 -1.494916| 0.603942 0.603942| 273.021660 273.021660|
|
||
| 59| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413|
|
||
| 60| 281.261447 281.261447| -0.369381 -0.369381| 0.322252 0.322252| 281.142413 281.142413|
|
||
| 61| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258|
|
||
| 62| 294.503155 294.503155| -8.275258 -8.275258| 0.024760 0.024760| 294.298258 294.298258|
|
||
| 63| 299.939020 299.939020| -1.633174 -1.633174| 0.371255 0.371255| 299.332697 299.332697|
|
||
| 64| 373.610441 373.610441| -1.167856 -1.167856| 0.740385 0.740385| 372.745777 372.745777|
|
||
| 65| 373.826997 373.826997| -0.419584 -0.419584| 0.851292 0.851292| 373.469809 373.469809|
|
||
| 66| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472|
|
||
| 67| 401.825170 401.825170| -1.738982 -1.738982| 0.841123 0.841123| 400.362472 400.362472|
|
||
| 68| 491.806011 491.806011| -0.155612 -0.155612| 0.408546 0.408546| 491.742437 491.742437|
|
||
| 69| 742.537412 742.537412| -2.498909 -2.498909| 0.940516 0.940516| 740.187150 740.187150|
|
||
| 70| 896.815260 896.815260| -2.133296 -2.133296| 0.909568 0.909568| 894.874882 894.874882|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -18.234268 eV
|
||
UG0W0 LUMO energy: 4.219006 eV
|
||
UG0W0 HOMO-LUMO gap : 22.453274 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.154483 au
|
||
RPA@UG0W0 correlation energy: -0.058060 au
|
||
GM@UG0W0 total energy : -1.205463 au
|
||
GM@UG0W0 correlation energy: -0.109039 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.499272 | 13.585871 |
|
||
| 2 | 0.556236 | 15.135966 |
|
||
| 3 | 0.572981 | 15.591600 |
|
||
| 4 | 0.636215 | 17.312285 |
|
||
| 5 | 0.687468 | 18.706960 |
|
||
| 6 | 0.687468 | 18.706960 |
|
||
| 7 | 0.802417 | 21.834884 |
|
||
| 8 | 0.802417 | 21.834884 |
|
||
| 9 | 0.809964 | 22.040237 |
|
||
| 10 | 0.926919 | 25.222758 |
|
||
| 11 | 1.052733 | 28.646325 |
|
||
| 12 | 1.069517 | 29.103041 |
|
||
| 13 | 1.069517 | 29.103041 |
|
||
| 14 | 1.097390 | 29.861509 |
|
||
| 15 | 1.097390 | 29.861509 |
|
||
| 16 | 1.097731 | 29.870784 |
|
||
| 17 | 1.223619 | 33.296378 |
|
||
| 18 | 1.341914 | 36.515328 |
|
||
| 19 | 1.392813 | 37.900363 |
|
||
| 20 | 1.408022 | 38.314237 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -0.000001 0.000000 0.000000
|
||
3 -0.000000 -0.000000 0.971034 0.942906 0.360178
|
||
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 -1.076896 -0.162489 0.000000 1.186108 0.634502
|
||
8 -0.162489 1.076896 -0.000000 1.186108 0.634502
|
||
9 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
10 0.000000 0.000000 0.732250 0.536190 0.331337
|
||
11 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
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 0.000000 0.000000 0.000000
|
||
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 -0.000000 0.000000 0.000000
|
||
19 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 0.000000 -0.000000 -0.110458 0.012201 0.011453
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 13.585871 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.659084
|
||
1A -> 6A = 0.252222
|
||
1B -> 2B = 0.659084
|
||
1B -> 6B = -0.252222
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 15.135966 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.697731
|
||
1B -> 3B = 0.697731
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 15.591600 eV f = 0.3602 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.703209
|
||
1B -> 2B = 0.703209
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 17.312285 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.706929
|
||
1B -> 3B = -0.706929
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 18.706960 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.703338
|
||
1B -> 4B = 0.703619
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 18.706960 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.703338
|
||
1B -> 5B = -0.703619
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 21.834884 eV f = 0.6345 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.702209
|
||
1B -> 4B = -0.706570
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 21.834884 eV f = 0.6345 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.702209
|
||
1B -> 5B = 0.706570
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 22.040237 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.256081
|
||
1A -> 6A = -0.651043
|
||
1B -> 2B = 0.256081
|
||
1B -> 6B = 0.651043
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 25.222758 eV f = 0.3313 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.703295
|
||
1B -> 6B = -0.703295
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 28.646325 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.702080
|
||
1B -> 7B = -0.702080
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 29.103041 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.690493
|
||
1A -> 9A = -0.147196
|
||
1B -> 8B = 0.671522
|
||
1B -> 9B = 0.217955
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 29.103041 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.147196
|
||
1A -> 9A = -0.690493
|
||
1B -> 8B = 0.217955
|
||
1B -> 9B = -0.671522
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 29.861509 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.689934
|
||
1A -> 9A = -0.153088
|
||
1B -> 8B = -0.673987
|
||
1B -> 9B = -0.212573
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 29.861509 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.153088
|
||
1A -> 9A = 0.689934
|
||
1B -> 8B = 0.212573
|
||
1B -> 9B = -0.673987
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 29.870784 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.698427
|
||
1A -> 10A = -0.108272
|
||
1B -> 7B = -0.698427
|
||
1B -> 10B = 0.108272
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 33.296378 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.699209
|
||
1B -> 10B = 0.699209
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 36.515328 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.108491
|
||
1A -> 10A = -0.698611
|
||
1B -> 7B = 0.108491
|
||
1B -> 10B = 0.698611
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 37.900363 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.703068
|
||
1B -> 11B = 0.703068
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 38.314237 eV f = 0.0115 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.706794
|
||
1B -> 11B = -0.706794
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 1.971972
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0964235452
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.517 seconds
|
||
|
||
Total CPU time for QuAcK = 20.036 seconds
|
||
|