2725 lines
198 KiB
Plaintext
2725 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000104 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.635003 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 3.2125344133
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------------------
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Nuclear repulsion energy = 0.3112807122
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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
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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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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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Scaling integrals by 1.0000000000000000
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Total CPU time for reading integrals = 1.172 seconds
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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 | -0.9416685198 | -0.5202263872 | 1.000000 |
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| 2 | -0.9741350611 | -0.4752655828 | 0.024051 |
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| 3 | -0.9794421019 | -0.4722750540 | 0.023347 |
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| 4 | -0.9848543943 | -0.4824008821 | 0.026682 |
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||
| 5 | -0.9914347255 | -0.4989940004 | 0.028150 |
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||
| 6 | -0.9981828944 | -0.5189719321 | 0.026777 |
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||
| 7 | -1.0037975409 | -0.5391109825 | 0.022832 |
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||
| 8 | -1.0076027001 | -0.5566406764 | 0.017652 |
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||
| 9 | -1.0097669661 | -0.5702386290 | 0.012643 |
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||
| 10 | -1.0108435513 | -0.5799552296 | 0.008579 |
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||
| 11 | -1.0113307774 | -0.5865299862 | 0.005617 |
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||
| 12 | -1.0115377675 | -0.5908266856 | 0.003595 |
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||
| 13 | -1.0116221764 | -0.5935740538 | 0.002268 |
|
||
| 14 | -1.0116557143 | -0.5953070509 | 0.001419 |
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||
| 15 | -1.0116688241 | -0.5963910043 | 0.000883 |
|
||
| 16 | -1.0116738968 | -0.5970654467 | 0.000547 |
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||
| 17 | -1.0116758472 | -0.5974837248 | 0.000339 |
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||
| 18 | -1.0116765942 | -0.5977426108 | 0.000209 |
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||
| 19 | -1.0116768796 | -0.5979026434 | 0.000129 |
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||
| 20 | -1.0116769885 | -0.5980014925 | 0.000080 |
|
||
| 21 | -1.0116770300 | -0.5980625205 | 0.000049 |
|
||
| 22 | -1.0116770458 | -0.5981001871 | 0.000030 |
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||
| 23 | -1.0116770518 | -0.5981234308 | 0.000019 |
|
||
| 24 | -1.0116770541 | -0.5981377726 | 0.000012 |
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||
| 25 | -1.0116770550 | -0.5981466212 | 0.000007 |
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||
| 26 | -1.0116770553 | -0.5981520803 | 0.000004 |
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||
| 27 | -1.0116770554 | -0.5981554483 | 0.000003 |
|
||
| 28 | -1.0116770555 | -0.5981575261 | 0.000002 |
|
||
| 29 | -1.0116770555 | -0.5981588079 | 0.000001 |
|
||
| 30 | -1.0116770555 | -0.5981595986 | 0.000001 |
|
||
| 31 | -1.0116770555 | -0.5981600865 | 0.000000 |
|
||
| 32 | -1.0116770555 | -0.5981603874 | 0.000000 |
|
||
| 33 | -1.0116770555 | -0.5981605731 | 0.000000 |
|
||
| 34 | -1.0116770555 | -0.5981606876 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.6528060686 au
|
||
One-electron a energy: -0.8264030343 au
|
||
One-electron b energy: -0.8264030343 au
|
||
Kinetic energy: 0.9441710194 au
|
||
Kinetic a energy: 0.4720855097 au
|
||
Kinetic b energy: 0.4720855097 au
|
||
Potential energy: -2.5969770880 au
|
||
Potential a energy: -1.2984885440 au
|
||
Potential b energy: -1.2984885440 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3298483009 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.3298483009 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9280089886 au
|
||
Hartree aa energy: 0.2990803438 au
|
||
Hartree ab energy: 0.3298483009 au
|
||
Hartree bb energy: 0.2990803438 au
|
||
Exchange energy: -0.5981606876 au
|
||
Exchange a energy: -0.2990803438 au
|
||
Exchange b energy: -0.2990803438 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3229577677 au
|
||
Nuclear repulsion: 0.3112807122 au
|
||
UHF energy: -1.0116770555 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.511942 eV
|
||
UHF LUMO a energy: 1.736046 eV
|
||
UHF HOMOa-LUMOa gap: 15.247988 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.511942 eV
|
||
UHF LUMO b energy: 1.736046 eV
|
||
UHF HOMOb-LUMOb gap : 15.247988 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.015973
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.766036
|
||
-------------------------------------------------
|
||
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 -0.16622984 -0.73954488 -0.06280516 0.07800807 0.00000000
|
||
2 0.01346902 -0.02715756 -0.07799482 -0.35621589 0.00000000
|
||
3 0.03966621 0.76300565 0.73001531 2.82601982 0.00000000
|
||
4 0.02656260 -1.07365477 0.03447533 -2.29798584 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11455995
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.40297301
|
||
7 -0.00178888 -0.01857178 0.10203139 -0.02870068 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.41536059
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.46106130
|
||
10 -0.00019269 0.07132934 -0.37398664 0.10514922 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.21216471
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.74630491
|
||
13 -0.01206147 -0.02832336 0.16907037 -0.05131212 0.00000000
|
||
14 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00037523
|
||
17 -0.00052394 -0.00822849 -0.00784036 -0.02223542 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00131990
|
||
19 -0.00066630 -0.00835268 -0.00513792 -0.02334802 0.00000000
|
||
20 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224196
|
||
23 -0.00052289 -0.07700088 -0.07674272 -0.30075911 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00788627
|
||
25 -0.00326555 -0.07648308 -0.10204765 -0.30285356 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.16784797
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.26404274
|
||
28 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07506389
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07387121
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.59041753
|
||
33 -0.00034974 -0.01304272 0.06588119 -0.02152940 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.25984739
|
||
35 -0.00168457 -0.02800540 0.14651562 -0.04193804 0.00000000
|
||
36 -0.97512689 0.27203192 -0.09374037 -0.12417328 0.00000000
|
||
37 0.00798204 0.01316225 -0.24947866 0.08518435 0.00000000
|
||
38 0.00864546 -0.07676250 2.51157783 -0.79496328 0.00000000
|
||
39 -0.00005654 0.47422150 -2.12766799 1.24424821 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.15061131
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.52978631
|
||
42 0.00089850 -0.01128029 -0.02567261 -0.15098850 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.54229510
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 1.90756273
|
||
45 -0.00207210 0.05524014 0.08851835 0.54335731 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.30287787
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.06539508
|
||
48 0.00706842 0.01729141 -0.05901738 -0.29110053 0.00000000
|
||
49 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00041397
|
||
52 -0.00078836 0.00060995 -0.02225308 0.00462471 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00145616
|
||
54 -0.00070130 0.00133643 -0.02175576 0.00790109 0.00000000
|
||
55 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00225259
|
||
58 -0.00044379 0.01179917 -0.26151439 0.08064924 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00792364
|
||
60 -0.00211825 0.00292861 -0.27360847 0.05724950 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21958986
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.34543825
|
||
63 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09820357
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09730962
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.77242340
|
||
68 0.00040316 -0.00884028 -0.01398520 -0.09817707 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.34229371
|
||
70 0.00132107 -0.01818889 -0.03519503 -0.21605943 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.00018613 0.00000000 0.00000000 -0.36117601
|
||
2 0.00000000 0.12725271 0.00000000 0.00000000 0.09584661
|
||
3 0.00000000 -1.05763100 0.00000000 0.00000000 -0.18087158
|
||
4 0.00000000 0.39276644 0.00000000 0.00000000 -0.91547417
|
||
5 0.40297301 0.00000000 0.62258747 -0.24949250 0.00000000
|
||
6 0.11455995 0.00000000 -0.24949250 -0.62258747 0.00000000
|
||
7 0.00000000 0.45345309 0.00000000 0.00000000 -0.80442212
|
||
8 -1.46106130 0.00000000 -2.27193863 0.91044501 0.00000000
|
||
9 -0.41536059 0.00000000 0.91044501 2.27193863 0.00000000
|
||
10 0.00000000 -1.65230919 0.00000000 0.00000000 2.96605158
|
||
11 0.74630491 0.00000000 1.29476749 -0.51885847 0.00000000
|
||
12 0.21216471 0.00000000 -0.51885847 -1.29476749 0.00000000
|
||
13 0.00000000 0.86527985 0.00000000 0.00000000 -2.21777294
|
||
14 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00131990 0.00000000 0.00088218 -0.00035352 0.00000000
|
||
17 0.00000000 0.00556074 0.00000000 0.00000000 -0.00829737
|
||
18 0.00037523 0.00000000 -0.00035352 -0.00088218 0.00000000
|
||
19 0.00000000 0.00809874 0.00000000 0.00000000 -0.00333997
|
||
20 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00788627 0.00000000 -0.00425547 0.00170532 0.00000000
|
||
23 0.00000000 0.11478473 0.00000000 0.00000000 0.01297645
|
||
24 -0.00224196 0.00000000 0.00170532 0.00425547 0.00000000
|
||
25 0.00000000 0.06981320 0.00000000 0.00000000 -0.04264906
|
||
26 0.59041753 0.00000000 0.90365507 -0.36212609 0.00000000
|
||
27 0.07506389 0.00000000 -0.16194771 -0.40412684 0.00000000
|
||
28 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
|
||
29 0.26404274 0.00000000 0.40412684 -0.16194771 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.25984739 0.00000000 0.40785627 -0.16344223 0.00000000
|
||
32 0.16784797 0.00000000 -0.36212609 -0.90365507 0.00000000
|
||
33 0.00000000 0.29047658 0.00000000 0.00000000 -0.51471189
|
||
34 0.07387121 0.00000000 -0.16344223 -0.40785627 0.00000000
|
||
35 0.00000000 0.65955113 0.00000000 0.00000000 -1.15871396
|
||
36 0.00000000 0.07715675 0.00000000 0.00000000 0.55802288
|
||
37 0.00000000 0.07011647 0.00000000 0.00000000 0.01150768
|
||
38 0.00000000 -0.74291431 0.00000000 0.00000000 -0.31623788
|
||
39 0.00000000 0.31594172 0.00000000 0.00000000 0.97170106
|
||
40 0.52978631 0.00000000 -0.44743335 0.17930214 0.00000000
|
||
41 0.15061131 0.00000000 0.17930214 0.44743335 0.00000000
|
||
42 0.00000000 -0.49238193 0.00000000 0.00000000 -0.70425349
|
||
43 -1.90756273 0.00000000 1.62295498 -0.65037464 0.00000000
|
||
44 -0.54229510 0.00000000 -0.65037464 -1.62295498 0.00000000
|
||
45 0.00000000 1.78086555 0.00000000 0.00000000 2.58655809
|
||
46 1.06539508 0.00000000 -1.00347434 0.40212715 0.00000000
|
||
47 0.30287787 0.00000000 0.40212715 1.00347434 0.00000000
|
||
48 0.00000000 -1.04794387 0.00000000 0.00000000 -2.07318660
|
||
49 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00145616 0.00000000 0.00105390 -0.00042233 0.00000000
|
||
52 0.00000000 0.00446021 0.00000000 0.00000000 0.01249849
|
||
53 -0.00041397 0.00000000 -0.00042233 -0.00105390 0.00000000
|
||
54 0.00000000 0.00605592 0.00000000 0.00000000 0.00727043
|
||
55 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00792364 0.00000000 -0.00646432 0.00259048 0.00000000
|
||
58 0.00000000 0.08159634 0.00000000 0.00000000 0.05528766
|
||
59 0.00225259 0.00000000 0.00259048 0.00646432 0.00000000
|
||
60 0.00000000 0.04235717 0.00000000 0.00000000 0.11716648
|
||
61 0.77242340 0.00000000 -0.64618367 0.25894832 0.00000000
|
||
62 0.09820357 0.00000000 0.11580521 0.28898212 0.00000000
|
||
63 0.00000000 -0.31424988 0.00000000 0.00000000 -0.44994033
|
||
64 0.34543825 0.00000000 -0.28898212 0.11580521 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.34229371 0.00000000 -0.29372651 0.11770645 0.00000000
|
||
67 0.21958986 0.00000000 0.25894832 0.64618367 0.00000000
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49 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00502092 -0.18104497 0.17987036 -3.58989584 3.53713368
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.10605451 -0.58479436 0.62308497 -3.55492999 3.48490664
|
||
55 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.09894652 0.23773069 -0.21129496 -3.34732938 3.35152144
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 -0.07059366 0.62309095 -1.06467681 -3.27676093 3.63437613
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 1.89934377 1.88049421 -0.60105430 -0.07657634 0.38442614
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 4.13667158 3.93855442 -0.57174456 -0.25969333 0.57904388
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.97512689 -0.27203192 -0.09374037 0.12417328 0.00000000
|
||
2 -0.00798204 -0.01316225 -0.24947866 -0.08518435 0.00000000
|
||
3 -0.00864546 0.07676250 2.51157783 0.79496328 0.00000000
|
||
4 0.00005654 -0.47422150 -2.12766799 -1.24424821 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45741525
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.30680383
|
||
7 0.00089850 -0.01128029 0.02567261 -0.15098850 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.64698156
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 1.10468605
|
||
10 -0.00207210 0.05524014 -0.08851835 0.54335731 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.91985759
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.61697949
|
||
13 0.00706842 0.01729141 0.05901738 -0.29110053 0.00000000
|
||
14 0.00078836 -0.00060995 -0.02225308 -0.00462471 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00125724
|
||
17 0.00078836 -0.00060995 -0.02225308 -0.00462471 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084328
|
||
19 0.00070130 -0.00133643 -0.02175576 -0.00790109 0.00000000
|
||
20 0.00044379 -0.01179917 -0.26151439 -0.08064924 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00684124
|
||
23 0.00044379 -0.01179917 -0.26151439 -0.08064924 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00458865
|
||
25 0.00211825 -0.00292861 -0.27360847 -0.05724950 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66690709
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.20004627
|
||
28 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29824992
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29553494
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.44731706
|
||
33 0.00040316 -0.00884028 0.01398520 -0.09817707 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.19822524
|
||
35 0.00132107 -0.01818889 0.03519503 -0.21605943 0.00000000
|
||
36 0.16622984 0.73954488 -0.06280516 -0.07800807 0.00000000
|
||
37 -0.01346902 0.02715756 -0.07799482 0.35621589 0.00000000
|
||
38 -0.03966621 -0.76300565 0.73001531 -2.82601982 0.00000000
|
||
39 -0.02656260 1.07365477 0.03447533 2.29798584 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.34792519
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.23336515
|
||
42 -0.00178888 -0.01857178 -0.10203139 -0.02870068 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.26147413
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.84611322
|
||
45 -0.00019269 0.07132934 0.37398664 0.10514922 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.64435650
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.43219162
|
||
48 -0.01206147 -0.02832336 -0.16907037 -0.05131212 0.00000000
|
||
49 0.00052394 0.00822849 -0.00784036 0.02223542 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00113960
|
||
52 0.00052394 0.00822849 -0.00784036 0.02223542 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00076437
|
||
54 0.00066630 0.00835268 -0.00513792 0.02334802 0.00000000
|
||
55 0.00052289 0.07700088 -0.07674272 0.30075911 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00680897
|
||
58 0.00052289 0.07700088 -0.07674272 0.30075911 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456701
|
||
60 0.00326555 0.07648308 -0.10204765 0.30285356 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.50976399
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.15290943
|
||
63 -0.00034974 -0.01304272 -0.06588119 -0.02152940 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.22797339
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.22435114
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.34191589
|
||
68 -0.00034974 -0.01304272 -0.06588119 -0.02152940 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.15047987
|
||
70 -0.00168457 -0.02800540 -0.14651562 -0.04193804 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.07715675 0.00000000 0.00000000 -0.55802288
|
||
2 0.00000000 0.07011647 0.00000000 0.00000000 -0.01150768
|
||
3 0.00000000 -0.74291431 0.00000000 0.00000000 0.31623788
|
||
4 0.00000000 0.31594172 0.00000000 0.00000000 -0.97170106
|
||
5 -0.30680383 0.00000000 -0.05759337 -0.47856961 0.00000000
|
||
6 0.45741525 0.00000000 -0.47856961 0.05759337 0.00000000
|
||
7 0.00000000 0.49238193 0.00000000 0.00000000 -0.70425349
|
||
8 1.10468605 0.00000000 0.20890586 1.73589412 0.00000000
|
||
9 -1.64698156 0.00000000 1.73589412 -0.20890586 0.00000000
|
||
10 0.00000000 -1.78086555 0.00000000 0.00000000 2.58655809
|
||
11 -0.61697949 0.00000000 -0.12916666 -1.07330469 0.00000000
|
||
12 0.91985759 0.00000000 -1.07330469 0.12916666 0.00000000
|
||
13 0.00000000 1.04794387 0.00000000 0.00000000 -2.07318660
|
||
14 0.00000000 0.00446021 0.00000000 0.00000000 -0.01249849
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00084328 0.00000000 -0.00013566 -0.00112724 0.00000000
|
||
17 0.00000000 0.00446021 0.00000000 0.00000000 -0.01249849
|
||
18 0.00125724 0.00000000 -0.00112724 0.00013566 0.00000000
|
||
19 0.00000000 0.00605592 0.00000000 0.00000000 -0.00727043
|
||
20 0.00000000 0.08159634 0.00000000 0.00000000 -0.05528766
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00458865 0.00000000 0.00083208 0.00691416 0.00000000
|
||
23 0.00000000 0.08159634 0.00000000 0.00000000 -0.05528766
|
||
24 -0.00684124 0.00000000 0.00691416 -0.00083208 0.00000000
|
||
25 0.00000000 0.04235717 0.00000000 0.00000000 -0.11716648
|
||
26 -0.44731706 0.00000000 -0.08317640 -0.69115067 0.00000000
|
||
27 0.29824992 0.00000000 -0.30909198 0.03719762 0.00000000
|
||
28 0.00000000 0.31424988 0.00000000 0.00000000 -0.44994033
|
||
29 -0.20004627 0.00000000 -0.03719762 -0.30909198 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.19822524 0.00000000 -0.03780831 -0.31416652 0.00000000
|
||
32 0.66690709 0.00000000 -0.69115067 0.08317640 0.00000000
|
||
33 0.00000000 0.31424988 0.00000000 0.00000000 -0.44994033
|
||
34 0.29553494 0.00000000 -0.31416652 0.03780831 0.00000000
|
||
35 0.00000000 0.71392312 0.00000000 0.00000000 -1.01298427
|
||
36 0.00000000 -0.00018613 0.00000000 0.00000000 0.36117601
|
||
37 0.00000000 0.12725271 0.00000000 0.00000000 -0.09584661
|
||
38 0.00000000 -1.05763100 0.00000000 0.00000000 0.18087158
|
||
39 0.00000000 0.39276644 0.00000000 0.00000000 0.91547417
|
||
40 -0.23336515 0.00000000 0.08013911 0.66591245 0.00000000
|
||
41 0.34792519 0.00000000 0.66591245 -0.08013911 0.00000000
|
||
42 0.00000000 -0.45345309 0.00000000 0.00000000 -0.80442212
|
||
43 0.84611322 0.00000000 -0.29244267 -2.43003961 0.00000000
|
||
44 -1.26147413 0.00000000 -2.43003961 0.29244267 0.00000000
|
||
45 0.00000000 1.65230919 0.00000000 0.00000000 2.96605158
|
||
46 -0.43219162 0.00000000 0.16666175 1.38486852 0.00000000
|
||
47 0.64435650 0.00000000 1.38486852 -0.16666175 0.00000000
|
||
48 0.00000000 -0.86527985 0.00000000 0.00000000 -2.21777294
|
||
49 0.00000000 0.00556074 0.00000000 0.00000000 0.00829737
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00076437 0.00000000 -0.00011355 -0.00094357 0.00000000
|
||
52 0.00000000 0.00556074 0.00000000 0.00000000 0.00829737
|
||
53 -0.00113960 0.00000000 -0.00094357 0.00011355 0.00000000
|
||
54 0.00000000 0.00809874 0.00000000 0.00000000 0.00333997
|
||
55 0.00000000 0.11478473 0.00000000 0.00000000 -0.01297645
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00456701 0.00000000 0.00054776 0.00455160 0.00000000
|
||
58 0.00000000 0.11478473 0.00000000 0.00000000 -0.01297645
|
||
59 0.00680897 0.00000000 0.00455160 -0.00054776 0.00000000
|
||
60 0.00000000 0.06981320 0.00000000 0.00000000 0.04264906
|
||
61 -0.34191589 0.00000000 0.11631798 0.96653915 0.00000000
|
||
62 0.22797339 0.00000000 0.43224945 -0.05201898 0.00000000
|
||
63 0.00000000 -0.29047658 0.00000000 0.00000000 -0.51471189
|
||
64 -0.15290943 0.00000000 0.05201898 0.43224945 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.15047987 0.00000000 0.05249903 0.43623841 0.00000000
|
||
67 0.50976399 0.00000000 0.96653915 -0.11631798 0.00000000
|
||
68 0.00000000 -0.29047658 0.00000000 0.00000000 -0.51471189
|
||
69 0.22435114 0.00000000 0.43623841 -0.05249903 0.00000000
|
||
70 0.00000000 -0.65955113 0.00000000 0.00000000 -1.15871396
|
||
11 12 13 14 15
|
||
1 2.71296868 0.65738912 0.13088072 0.00000000 0.00000000
|
||
2 1.41067557 0.54526304 0.00298573 0.00000000 0.00000000
|
||
3 -6.87306795 -2.46447417 -0.04134695 0.00000000 0.00000000
|
||
4 0.63328527 0.39618812 -0.01073602 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.04549221 -1.71840227
|
||
6 0.00000000 0.00000000 0.00000000 -1.71840227 0.04549221
|
||
7 -0.18978349 -0.09441589 1.40489778 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.17213713 6.50222988
|
||
9 0.00000000 0.00000000 0.00000000 6.50222988 -0.17213713
|
||
10 0.71814694 0.37162559 -5.37494824 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.03301259 -1.24700267
|
||
12 0.00000000 0.00000000 0.00000000 -1.24700267 0.03301259
|
||
13 -0.51655311 -0.68854333 1.15121837 0.00000000 0.00000000
|
||
14 0.05575752 0.00793277 -0.01414956 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00135885 -0.05132859
|
||
17 0.05575752 0.00793277 -0.01414956 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.05132859 0.00135885
|
||
19 0.05389020 0.02241830 0.01429344 0.00000000 0.00000000
|
||
20 0.96489973 0.33753098 0.06608696 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00970743 0.36668416
|
||
23 0.96489973 0.33753098 0.06608696 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.36668416 -0.00970743
|
||
25 1.01078034 0.19703438 -0.30698043 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.06742406 -2.54684594
|
||
27 0.00000000 0.00000000 0.00000000 -1.13898413 0.03015296
|
||
28 -0.11603190 -0.05339071 0.91241046 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.03015296 -1.13898413
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.02965740 -1.12026522
|
||
32 0.00000000 0.00000000 0.00000000 -2.54684594 0.06742406
|
||
33 -0.11603190 -0.05339071 0.91241046 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.12026522 0.02965740
|
||
35 -0.26786159 -0.14687328 2.06661396 0.00000000 0.00000000
|
||
36 0.82664809 -2.78776192 0.16067865 0.00000000 0.00000000
|
||
37 0.20030995 -1.47880416 0.03352817 0.00000000 0.00000000
|
||
38 -1.16082559 7.15085312 -0.14053001 0.00000000 0.00000000
|
||
39 -0.02466687 -0.68723646 -0.07615778 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.02836794 -1.07155785
|
||
41 0.00000000 0.00000000 0.00000000 -1.07155785 0.02836794
|
||
42 -0.07410548 -0.20136022 -1.26961263 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.10640593 4.01932936
|
||
44 0.00000000 0.00000000 0.00000000 4.01932936 -0.10640593
|
||
45 0.28587307 0.77344513 4.83235947 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.01849202 -0.69850904
|
||
47 0.00000000 0.00000000 0.00000000 -0.69850904 0.01849202
|
||
48 -0.55588587 -0.70633253 -0.94575081 0.00000000 0.00000000
|
||
49 0.02141150 -0.05549153 -0.01452339 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00128126 0.04839787
|
||
52 0.02141150 -0.05549153 -0.01452339 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.04839787 -0.00128126
|
||
54 0.00759432 -0.06036105 0.01504214 0.00000000 0.00000000
|
||
55 0.18313753 -1.03741591 0.08210741 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00905672 -0.34210429
|
||
58 0.18313753 -1.03741591 0.08210741 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.34210429 0.00905672
|
||
60 0.32706745 -1.01498838 -0.29532734 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.04222694 -1.59506136
|
||
62 0.00000000 0.00000000 0.00000000 -0.71333312 0.01888446
|
||
63 -0.04429131 -0.12097138 -0.82424056 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.01888446 -0.71333312
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.01822442 -0.68840096
|
||
67 0.00000000 0.00000000 0.00000000 -1.59506136 0.04222694
|
||
68 -0.04429131 -0.12097138 -0.82424056 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.68840096 0.01822442
|
||
70 -0.11868916 -0.29084249 -1.86716517 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 -1.26314866 0.28812349 -0.02950092 0.73966408 0.00000000
|
||
6 0.28812349 1.26314866 -0.73966408 -0.02950092 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 4.82303573 -1.10013170 0.11286488 -2.82981357 0.00000000
|
||
9 -1.10013170 -4.82303573 2.82981357 0.11286488 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 -0.90961927 0.20748364 -0.02825160 0.70834047 0.00000000
|
||
12 0.20748364 0.90961927 -0.70834047 -0.02825160 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.10164475
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00001818
|
||
16 0.07489742 -0.01708406 -0.00152063 0.03812599 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 0.10164475
|
||
18 -0.01708406 -0.07489742 -0.03812599 -0.00152063 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 0.72855270
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00013029
|
||
22 -0.54929680 0.12529429 0.01059762 -0.26570958 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.72855270
|
||
24 0.12529429 0.54929680 0.26570958 0.01059762 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 -1.85942613 0.42413404 -0.04305755 1.07956373 0.00000000
|
||
27 0.18967851 0.83156064 -0.48279558 -0.01925592 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00539010
|
||
29 -0.83156064 0.18967851 -0.01925592 0.48279558 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000096
|
||
31 -0.84596197 0.19296344 -0.01980453 0.49655060 0.00000000
|
||
32 0.42413404 1.85942613 -1.07956373 -0.04305755 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.00539010
|
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||
32 0.00000000 0.00000000 0.01355521 0.03204651 0.00000000
|
||
33 0.00077449 0.29902760 0.00000000 0.00000000 0.60554237
|
||
34 0.00000000 0.00000000 -0.07830214 -0.18511787 0.00000000
|
||
35 0.00000000 0.75645689 0.00000000 0.00000000 0.51244535
|
||
36 0.00000000 -0.49079446 0.00000000 0.00000000 -4.18439910
|
||
37 0.00000000 0.18429818 0.00000000 0.00000000 0.57792679
|
||
38 0.00000000 0.37766723 0.00000000 0.00000000 3.93418944
|
||
39 0.00000000 0.15503891 0.00000000 0.00000000 1.03751862
|
||
40 0.00000000 0.00000000 -0.04465082 0.01888664 0.00000000
|
||
41 0.00000000 0.00000000 0.01888664 0.04465082 0.00000000
|
||
42 0.00000000 -0.31855340 0.00000000 0.00000000 0.55139205
|
||
43 0.00000000 0.00000000 0.19137838 -0.08095025 0.00000000
|
||
44 0.00000000 0.00000000 -0.08095025 -0.19137838 0.00000000
|
||
45 0.00000000 1.58952977 0.00000000 0.00000000 -1.62415765
|
||
46 0.00000000 0.00000000 -0.15006685 0.06347608 0.00000000
|
||
47 0.00000000 0.00000000 0.06347608 0.15006685 0.00000000
|
||
48 0.00000000 -0.19273761 0.00000000 0.00000000 -0.73422182
|
||
49 -0.02441519 0.39686766 0.00000000 0.00000000 0.57859838
|
||
50 1.02167794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.85981133 0.36368759 0.00000000
|
||
52 0.02441519 0.39686766 0.00000000 0.00000000 0.57859838
|
||
53 0.00000000 0.00000000 0.36368759 0.85981133 0.00000000
|
||
54 0.00000000 -0.88937161 0.00000000 0.00000000 -0.75240094
|
||
55 0.01216905 -0.30934531 0.00000000 0.00000000 -0.81050494
|
||
56 -0.50922620 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.54472635 -0.23041126 0.00000000
|
||
58 -0.01216905 -0.30934531 0.00000000 0.00000000 -0.81050494
|
||
59 0.00000000 0.00000000 -0.23041126 -0.54472635 0.00000000
|
||
60 0.00000000 0.32691042 0.00000000 0.00000000 0.70827961
|
||
61 0.00000000 0.00000000 0.02498950 -0.01057019 0.00000000
|
||
62 0.00000000 0.00000000 -0.00472713 -0.01117564 0.00000000
|
||
63 -0.00055266 -0.33111144 0.00000000 0.00000000 0.57274507
|
||
64 0.00000000 0.00000000 0.01117564 -0.00472713 0.00000000
|
||
65 0.02312680 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.18382895 0.07775695 0.00000000
|
||
67 0.00000000 0.00000000 -0.01057019 -0.02498950 0.00000000
|
||
68 0.00055266 -0.33111144 0.00000000 0.00000000 0.57274507
|
||
69 0.00000000 0.00000000 0.07775695 0.18382895 0.00000000
|
||
70 0.00000000 -0.76904920 0.00000000 0.00000000 0.44125908
|
||
61 62 63 64 65
|
||
1 10.35649059 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -2.29750369 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -6.80885816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -2.75224137 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.03065333 -1.31485748 0.05752593 -0.54429146
|
||
6 0.00000000 1.31485748 0.03065333 0.54429146 0.05752593
|
||
7 0.34285215 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 -0.20167047 8.65054235 -0.34235742 3.23927330
|
||
9 0.00000000 -8.65054235 -0.20167047 -3.23927330 -0.34235742
|
||
10 -2.31532571 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.01492675 -0.64027462 0.03124048 -0.29558718
|
||
12 0.00000000 0.64027462 0.01492675 0.29558718 0.03124048
|
||
13 0.23907242 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.43035061 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00005672 -0.00243316 -0.00011347 0.00107363
|
||
17 -0.43035061 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00243316 0.00005672 -0.00107363 -0.00011347
|
||
19 -0.43344625 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.67661845 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00003910 -0.00167727 -0.00077544 0.00733699
|
||
23 0.67661845 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00167727 0.00003910 -0.00733699 -0.00077544
|
||
25 0.71020516 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.11287987 -4.84191923 0.18995036 -1.79724784
|
||
27 0.00000000 2.16537211 0.05048141 0.80375367 0.08494838
|
||
28 0.59699708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.05048141 -2.16537211 0.08494838 -0.80375367
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.05072562 -2.17584736 0.07880614 -0.74563778
|
||
32 0.00000000 4.84191923 0.11287987 1.79724784 0.18995036
|
||
33 0.59699708 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 2.17584736 0.05072562 0.74563778 0.07880614
|
||
35 1.29155323 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 9.24215825 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -2.02108888 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -6.16246652 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -2.49008382 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00803149 -0.34450650 -0.14346891 1.35745565
|
||
41 0.00000000 0.34450650 0.00803149 -1.35745565 -0.14346891
|
||
42 -0.29299936 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 -0.05976805 2.56371711 0.92815521 -8.78189925
|
||
44 0.00000000 -2.56371711 -0.05976805 8.78189925 0.92815521
|
||
45 1.71808162 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00336131 -0.14418146 -0.07215526 0.68270930
|
||
47 0.00000000 0.14418146 0.00336131 -0.68270930 -0.07215526
|
||
48 -0.08025904 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.42898176 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.00005716 0.00245172 0.00010958 -0.00103684
|
||
52 -0.42898176 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00245172 -0.00005716 0.00103684 0.00010958
|
||
54 -0.27496579 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.65695760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00016177 0.00693893 -0.00031049 0.00293780
|
||
58 0.65695760 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 -0.00693893 -0.00016177 -0.00293780 -0.00031049
|
||
60 0.50098907 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.03377048 -1.44856596 -0.51879623 4.90867921
|
||
62 0.00000000 0.64781839 0.01510262 -2.19522808 -0.23201273
|
||
63 -0.47465889 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 0.01510262 -0.64781839 -0.23201273 2.19522808
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.01636129 -0.70180857 -0.22918894 2.16851038
|
||
67 0.00000000 1.44856596 0.03377048 -4.90867921 -0.51879623
|
||
68 -0.47465889 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.70180857 0.01636129 -2.16851038 -0.22918894
|
||
70 -0.89243938 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -1.75053462 -5.56136457 6.09654370 -55.40894541 -55.05451941
|
||
2 0.44715745 1.13012605 -1.36409584 26.83511877 26.54488918
|
||
3 1.12869814 3.45891008 -3.83285642 32.50728789 32.84892024
|
||
4 0.24305293 1.49143072 -1.61770328 15.68003497 15.28329994
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -1.37057093 1.35836816 -0.72291505 0.08436828 0.46100102
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 7.78728995 -7.43639673 2.07962908 -0.39476107 -1.56443076
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 -0.77918182 0.43663943 0.10414400 -0.00458580 0.19507854
|
||
14 0.00502092 0.18104497 -0.17987036 -3.58989584 -3.53713368
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00502092 0.18104497 -0.17987036 -3.58989584 -3.53713368
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.10605451 0.58479436 -0.62308497 -3.55492999 -3.48490664
|
||
20 -0.09894652 -0.23773069 0.21129496 -3.34732938 -3.35152144
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.09894652 -0.23773069 0.21129496 -3.34732938 -3.35152144
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -0.07059366 -0.62309095 1.06467681 -3.27676093 -3.63437613
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -1.89934377 1.88049421 -0.60105430 0.07657634 0.38442614
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 -1.89934377 1.88049421 -0.60105430 0.07657634 0.38442614
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -4.13667158 3.93855442 -0.57174456 0.25969333 0.57904388
|
||
36 3.73016304 1.14114760 -9.10166867 -54.24645214 56.20369638
|
||
37 -0.86706133 -0.34170716 1.94509406 26.27398943 -27.10082191
|
||
38 -2.41652804 -0.75630370 5.71787164 31.81314207 -33.52238597
|
||
39 -0.77666281 -0.26520623 2.44145820 15.35737867 -15.60866934
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 -1.25794354 -0.61920543 -1.49969045 -0.07459847 0.46252945
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 7.13382635 4.81310434 6.89931218 0.36162145 -1.57179628
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.73089254 -0.49003235 -0.25867380 0.00872002 0.19487920
|
||
49 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.08679426 -0.02040481 0.29671942 -3.51502471 3.61137473
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.21278722 -0.07053073 0.88584351 -3.48111989 3.55842618
|
||
55 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.22307616 0.02550054 -0.37243146 -3.27624636 3.42061950
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.19266403 0.36388339 -1.24219582 -3.19980212 3.70195852
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 -1.74371588 -1.15529014 -1.79303311 -0.06844999 0.38584333
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 -3.76499373 -2.93326027 -3.28029715 -0.24737081 0.58405126
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49655470
|
||
2 0.06379853
|
||
3 0.24522642
|
||
4 0.34812167
|
||
5 0.43440696
|
||
6 0.43440696
|
||
7 0.56021922
|
||
8 0.63137360
|
||
9 0.63137360
|
||
10 0.90372657
|
||
11 1.15574238
|
||
12 1.24281751
|
||
13 1.63504091
|
||
14 1.79318344
|
||
15 1.79318344
|
||
16 1.90059680
|
||
17 1.90059680
|
||
18 1.93457134
|
||
19 1.93457134
|
||
20 2.01130485
|
||
21 2.01130485
|
||
22 2.17126072
|
||
23 2.17126072
|
||
24 2.17341457
|
||
25 2.37038115
|
||
26 2.55426674
|
||
27 2.55426674
|
||
28 3.04194808
|
||
29 3.11453673
|
||
30 3.38049171
|
||
31 4.39482892
|
||
32 4.39482892
|
||
33 4.53445418
|
||
34 4.53445418
|
||
35 4.62160605
|
||
36 4.75220982
|
||
37 5.83512151
|
||
38 5.83512151
|
||
39 5.89736218
|
||
40 5.98508206
|
||
41 5.98508206
|
||
42 6.05250886
|
||
43 6.05250886
|
||
44 6.08461516
|
||
45 6.08461516
|
||
46 6.15647137
|
||
47 6.15647137
|
||
48 6.48177977
|
||
49 6.48177977
|
||
50 7.21393962
|
||
51 8.09050329
|
||
52 8.09050329
|
||
53 8.09280282
|
||
54 8.09280282
|
||
55 8.19593633
|
||
56 8.19593633
|
||
57 8.46749378
|
||
58 8.49818305
|
||
59 8.49818305
|
||
60 9.21864996
|
||
61 9.63518003
|
||
62 9.70867799
|
||
63 9.70867799
|
||
64 9.75685203
|
||
65 9.75685203
|
||
66 9.78363418
|
||
67 9.97887770
|
||
68 10.01165299
|
||
69 22.73244386
|
||
70 23.23897559
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49655470
|
||
2 0.06379853
|
||
3 0.24522642
|
||
4 0.34812167
|
||
5 0.43440696
|
||
6 0.43440696
|
||
7 0.56021922
|
||
8 0.63137360
|
||
9 0.63137360
|
||
10 0.90372657
|
||
11 1.15574238
|
||
12 1.24281751
|
||
13 1.63504091
|
||
14 1.79318344
|
||
15 1.79318344
|
||
16 1.90059680
|
||
17 1.90059680
|
||
18 1.93457134
|
||
19 1.93457134
|
||
20 2.01130485
|
||
21 2.01130485
|
||
22 2.17126072
|
||
23 2.17126072
|
||
24 2.17341457
|
||
25 2.37038115
|
||
26 2.55426674
|
||
27 2.55426674
|
||
28 3.04194808
|
||
29 3.11453673
|
||
30 3.38049171
|
||
31 4.39482892
|
||
32 4.39482892
|
||
33 4.53445418
|
||
34 4.53445418
|
||
35 4.62160605
|
||
36 4.75220982
|
||
37 5.83512151
|
||
38 5.83512151
|
||
39 5.89736218
|
||
40 5.98508206
|
||
41 5.98508206
|
||
42 6.05250886
|
||
43 6.05250886
|
||
44 6.08461516
|
||
45 6.08461516
|
||
46 6.15647137
|
||
47 6.15647137
|
||
48 6.48177977
|
||
49 6.48177977
|
||
50 7.21393962
|
||
51 8.09050329
|
||
52 8.09050329
|
||
53 8.09280282
|
||
54 8.09280282
|
||
55 8.19593633
|
||
56 8.19593633
|
||
57 8.46749378
|
||
58 8.49818305
|
||
59 8.49818305
|
||
60 9.21864996
|
||
61 9.63518003
|
||
62 9.70867799
|
||
63 9.70867799
|
||
64 9.75685203
|
||
65 9.75685203
|
||
66 9.78363418
|
||
67 9.97887770
|
||
68 10.01165299
|
||
69 22.73244386
|
||
70 23.23897559
|
||
|
||
Total CPU time for UHF = 2.974 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 16.062 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 | 0.567513 | 15.442826 |
|
||
| 2 | 0.602092 | 16.383751 |
|
||
| 3 | 0.762172 | 20.739745 |
|
||
| 4 | 0.793852 | 21.601811 |
|
||
| 5 | 0.850177 | 23.134482 |
|
||
| 6 | 0.886692 | 24.128126 |
|
||
| 7 | 0.947193 | 25.774430 |
|
||
| 8 | 0.947193 | 25.774430 |
|
||
| 9 | 1.003375 | 27.303218 |
|
||
| 10 | 1.003375 | 27.303218 |
|
||
| 11 | 1.079006 | 29.361259 |
|
||
| 12 | 1.118296 | 30.430382 |
|
||
| 13 | 1.143150 | 31.106702 |
|
||
| 14 | 1.143150 | 31.106702 |
|
||
| 15 | 1.162226 | 31.625786 |
|
||
| 16 | 1.162226 | 31.625786 |
|
||
| 17 | 1.416273 | 38.538742 |
|
||
| 18 | 1.433966 | 39.020203 |
|
||
| 19 | 1.693908 | 46.093588 |
|
||
| 20 | 1.728098 | 47.023950 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.511942 -13.511942| 0.133936 0.133936| 0.949574 0.949574| -13.384760 -13.384760|
|
||
| 2| 1.736046 1.736046| -0.907370 -0.907370| 0.973273 0.973273| 0.852928 0.852928|
|
||
| 3| 6.672951 6.672951| -0.238847 -0.238847| 0.990584 0.990584| 6.436353 6.436353|
|
||
| 4| 9.472873 9.472873| -1.050704 -1.050704| 0.963366 0.963366| 8.460661 8.460661|
|
||
| 5| 11.820816 11.820816| -0.562012 -0.562012| 0.980843 0.980843| 11.269570 11.269570|
|
||
| 6| 11.820816 11.820816| -0.562012 -0.562012| 0.980843 0.980843| 11.269570 11.269570|
|
||
| 7| 15.244341 15.244341| -1.059535 -1.059535| 0.879713 0.879713| 14.312255 14.312255|
|
||
| 8| 17.180551 17.180551| -0.768110 -0.768110| 0.963131 0.963131| 16.440760 16.440760|
|
||
| 9| 17.180551 17.180551| -0.768110 -0.768110| 0.963131 0.963131| 16.440760 16.440760|
|
||
| 10| 24.591653 24.591653| -0.980410 -0.980410| 0.729843 0.729843| 23.876107 23.876107|
|
||
| 11| 31.449352 31.449352| -0.668347 -0.668347| 0.528215 0.528215| 31.096321 31.096321|
|
||
| 12| 33.818787 33.818787| 1.297275 1.297275| 0.098207 0.098207| 33.946189 33.946189|
|
||
| 13| 44.491729 44.491729| -1.277324 -1.277324| 0.593011 0.593011| 43.734262 43.734262|
|
||
| 14| 48.795007 48.795007| -1.082847 -1.082847| 0.853319 0.853319| 47.870993 47.870993|
|
||
| 15| 48.795007 48.795007| -1.082847 -1.082847| 0.853319 0.853319| 47.870993 47.870993|
|
||
| 16| 51.717873 51.717873| -0.806937 -0.806937| 0.437091 0.437091| 51.365168 51.365168|
|
||
| 17| 51.717873 51.717873| -0.806937 -0.806937| 0.437091 0.437091| 51.365168 51.365168|
|
||
| 18| 52.642367 52.642367| -1.033894 -1.033894| 0.777978 0.777978| 51.838020 51.838020|
|
||
| 19| 52.642367 52.642367| -1.033894 -1.033894| 0.777978 0.777978| 51.838020 51.838020|
|
||
| 20| 54.730393 54.730393| -0.653011 -0.653011| 0.922320 0.922320| 54.128108 54.128108|
|
||
| 21| 54.730393 54.730393| -0.653011 -0.653011| 0.922320 0.922320| 54.128108 54.128108|
|
||
| 22| 59.083014 59.083014| -1.033771 -1.033771| 0.923187 0.923187| 58.128650 58.128650|
|
||
| 23| 59.083014 59.083014| -1.033771 -1.033771| 0.923187 0.923187| 58.128650 58.128650|
|
||
| 24| 59.141623 59.141623| -2.638591 -2.638591| 0.541366 0.541366| 57.713178 57.713178|
|
||
| 25| 64.501357 64.501357| -0.915389 -0.915389| 0.505842 0.505842| 64.038314 64.038314|
|
||
| 26| 69.505138 69.505138| 0.970141 0.970141| 0.187965 0.187965| 69.687491 69.687491|
|
||
| 27| 69.505138 69.505138| 0.970141 0.970141| 0.187965 0.187965| 69.687491 69.687491|
|
||
| 28| 82.775623 82.775623| -2.339742 -2.339742| 0.095821 0.095821| 82.551426 82.551426|
|
||
| 29| 84.750861 84.750861| 2.344368 2.344368| 0.194667 0.194667| 85.207233 85.207233|
|
||
| 30| 91.987865 91.987865| -1.316932 -1.316932| 0.241335 0.241335| 91.670044 91.670044|
|
||
| 31| 119.589386 119.589386| -0.898000 -0.898000| 0.871935 0.871935| 118.806388 118.806388|
|
||
| 32| 119.589386 119.589386| -0.898000 -0.898000| 0.871935 0.871935| 118.806388 118.806388|
|
||
| 33| 123.388783 123.388783| -0.820068 -0.820068| 0.452388 0.452388| 123.017794 123.017794|
|
||
| 34| 123.388783 123.388783| -0.820068 -0.820068| 0.452388 0.452388| 123.017794 123.017794|
|
||
| 35| 125.760306 125.760306| -0.622936 -0.622936| 0.821609 0.821609| 125.248496 125.248496|
|
||
| 36| 129.314216 129.314216| -1.101706 -1.101706| 0.831574 0.831574| 128.398067 128.398067|
|
||
| 37| 158.781744 158.781744| -1.791573 -1.791573| 0.177056 0.177056| 158.464536 158.464536|
|
||
| 38| 158.781744 158.781744| -1.791573 -1.791573| 0.177056 0.177056| 158.464536 158.464536|
|
||
| 39| 160.475399 160.475399| -0.140044 -0.140044| 0.744350 0.744350| 160.371157 160.371157|
|
||
| 40| 162.862378 162.862378| -1.038698 -1.038698| 0.905759 0.905759| 161.921568 161.921568|
|
||
| 41| 162.862378 162.862378| -1.038698 -1.038698| 0.905759 0.905759| 161.921568 161.921568|
|
||
| 42| 164.697155 164.697155| -1.188933 -1.188933| 0.939988 0.939988| 163.579572 163.579572|
|
||
| 43| 164.697155 164.697155| -1.188933 -1.188933| 0.939988 0.939988| 163.579572 163.579572|
|
||
| 44| 165.570812 165.570812| -1.233806 -1.233806| 0.937233 0.937233| 164.414448 164.414448|
|
||
| 45| 165.570812 165.570812| -1.233806 -1.233806| 0.937233 0.937233| 164.414448 164.414448|
|
||
| 46| 167.526119 167.526119| -1.337654 -1.337654| 0.902439 0.902439| 166.318968 166.318968|
|
||
| 47| 167.526119 167.526119| -1.337654 -1.337654| 0.902439 0.902439| 166.318968 166.318968|
|
||
| 48| 176.378211 176.378211| 0.814900 0.814900| 0.276201 0.276201| 176.603287 176.603287|
|
||
| 49| 176.378211 176.378211| 0.814900 0.814900| 0.276201 0.276201| 176.603287 176.603287|
|
||
| 50| 196.301296 196.301296| -0.839945 -0.839945| 0.787073 0.787073| 195.640198 195.640198|
|
||
| 51| 220.153808 220.153808| -1.711392 -1.711392| 0.572231 0.572231| 219.174496 219.174496|
|
||
| 52| 220.153808 220.153808| -1.711392 -1.711392| 0.572231 0.572231| 219.174496 219.174496|
|
||
| 53| 220.216381 220.216381| -2.669945 -2.669945| 0.808191 0.808191| 218.058555 218.058555|
|
||
| 54| 220.216381 220.216381| -2.669945 -2.669945| 0.808191 0.808191| 218.058555 218.058555|
|
||
| 55| 223.022787 223.022787| -2.896627 -2.896627| 0.740664 0.740664| 220.877359 220.877359|
|
||
| 56| 223.022787 223.022787| -2.896627 -2.896627| 0.740664 0.740664| 220.877359 220.877359|
|
||
| 57| 230.412242 230.412242| -1.516769 -1.516769| 0.814763 0.814763| 229.176434 229.176434|
|
||
| 58| 231.247339 231.247339| -5.012860 -5.012860| 0.129311 0.129311| 230.599123 230.599123|
|
||
| 59| 231.247339 231.247339| -5.012860 -5.012860| 0.129311 0.129311| 230.599123 230.599123|
|
||
| 60| 250.852243 250.852243| -7.280495 -7.280495| 0.066806 0.066806| 250.365860 250.365860|
|
||
| 61| 262.186603 262.186603| -3.288811 -3.288811| 0.747744 0.747744| 259.727414 259.727414|
|
||
| 62| 264.186584 264.186584| -2.190201 -2.190201| 0.748016 0.748016| 262.548280 262.548280|
|
||
| 63| 264.186584 264.186584| -2.190201 -2.190201| 0.748016 0.748016| 262.548280 262.548280|
|
||
| 64| 265.497467 265.497467| -1.995756 -1.995756| 0.483119 0.483119| 264.533279 264.533279|
|
||
| 65| 265.497467 265.497467| -1.995756 -1.995756| 0.483119 0.483119| 264.533279 264.533279|
|
||
| 66| 266.226246 266.226246| -2.516459 -2.516459| 0.512050 0.512050| 264.937695 264.937695|
|
||
| 67| 271.539093 271.539093| -2.776002 -2.776002| 0.601138 0.601138| 269.870332 269.870332|
|
||
| 68| 272.430954 272.430954| -3.490616 -3.490616| 0.391228 0.391228| 271.065327 271.065327|
|
||
| 69| 618.581305 618.581305| -1.108359 -1.108359| 0.964858 0.964858| 617.511896 617.511896|
|
||
| 70| 632.364735 632.364735| -3.188870 -3.188870| 0.599034 0.599034| 630.454494 630.454494|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.384760 eV
|
||
UG0W0 LUMO energy: 0.852928 eV
|
||
UG0W0 HOMO-LUMO gap : 14.237688 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.046001 au
|
||
RPA@UG0W0 correlation energy: -0.034324 au
|
||
GM@UG0W0 total energy : -1.076038 au
|
||
GM@UG0W0 correlation energy: -0.064361 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.237246 | 6.455803 |
|
||
| 2 | 0.292001 | 7.945748 |
|
||
| 3 | 0.458707 | 12.482042 |
|
||
| 4 | 0.490046 | 13.334834 |
|
||
| 5 | 0.552750 | 15.041103 |
|
||
| 6 | 0.552750 | 15.041103 |
|
||
| 7 | 0.560743 | 15.258587 |
|
||
| 8 | 0.580374 | 15.792771 |
|
||
| 9 | 0.615781 | 16.756263 |
|
||
| 10 | 0.615781 | 16.756263 |
|
||
| 11 | 0.683893 | 18.609667 |
|
||
| 12 | 0.727718 | 19.802216 |
|
||
| 13 | 0.795852 | 21.656223 |
|
||
| 14 | 0.795852 | 21.656223 |
|
||
| 15 | 0.817184 | 22.236703 |
|
||
| 16 | 0.817184 | 22.236703 |
|
||
| 17 | 1.065336 | 28.989259 |
|
||
| 18 | 1.084951 | 29.523021 |
|
||
| 19 | 1.278508 | 34.789984 |
|
||
| 20 | 1.295376 | 35.248982 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 -1.338543 1.791698 0.348785
|
||
3 0.000000 0.000000 0.358808 0.128743 0.039370
|
||
4 0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
5 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
6 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 0.199802 0.039921 0.015446
|
||
9 1.312551 0.238452 -0.000000 1.779650 0.730583
|
||
10 -0.238452 1.312551 0.000000 1.779650 0.730583
|
||
11 0.000000 -0.000000 0.678888 0.460889 0.210132
|
||
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
|
||
13 -0.213700 0.022797 -0.000000 0.046188 0.024506
|
||
14 -0.022797 -0.213700 -0.000000 0.046188 0.024506
|
||
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 0.177672 0.031567 0.022833
|
||
19 0.000000 0.000000 -0.063541 0.004038 0.003441
|
||
20 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 6.455803 eV f = 0.0000 <S**2> = 0.5077
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.688952
|
||
1A -> 4A = 0.153872
|
||
1B -> 2B = -0.688952
|
||
1B -> 4B = 0.153872
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 7.945748 eV f = 0.3488 <S**2> = 0.1017
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.693336
|
||
1A -> 3A = -0.101728
|
||
1B -> 2B = -0.693336
|
||
1B -> 3B = -0.101728
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 12.482042 eV f = 0.0394 <S**2> = 1.3594
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.115673
|
||
1A -> 3A = 0.688244
|
||
1B -> 2B = -0.115673
|
||
1B -> 3B = 0.688244
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.334834 eV f = 0.0000 <S**2> = 0.9604
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.689729
|
||
1A -> 4A = 0.140136
|
||
1B -> 3B = 0.689729
|
||
1B -> 4B = 0.140136
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.041103 eV f = 0.0000 <S**2> = 1.4146
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.693144
|
||
1A -> 6A = -0.106355
|
||
1B -> 5B = -0.112818
|
||
1B -> 6B = 0.692121
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 15.041103 eV f = 0.0000 <S**2> = 1.4146
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.106355
|
||
1A -> 6A = -0.693144
|
||
1B -> 5B = 0.692121
|
||
1B -> 6B = 0.112818
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.258587 eV f = 0.0000 <S**2> = 1.0033
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.147113
|
||
1A -> 3A = -0.150582
|
||
1A -> 4A = -0.673282
|
||
1B -> 2B = -0.147113
|
||
1B -> 3B = 0.150582
|
||
1B -> 4B = -0.673282
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.792771 eV f = 0.0154 <S**2> = 0.5883
|
||
-------------------------------------------------------------
|
||
1A -> 4A = 0.693799
|
||
1B -> 4B = -0.693799
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.756263 eV f = 0.7306 <S**2> = 0.6169
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.692289
|
||
1A -> 8A = 0.107133
|
||
1B -> 5B = -0.637622
|
||
1B -> 6B = -0.277967
|
||
1B -> 9B = -0.120883
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.756263 eV f = 0.7306 <S**2> = 0.6169
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.692289
|
||
1A -> 9A = -0.107133
|
||
1B -> 5B = -0.277967
|
||
1B -> 6B = 0.637622
|
||
1B -> 8B = -0.120883
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 18.609667 eV f = 0.2101 <S**2> = 1.4173
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.695613
|
||
1B -> 7B = 0.695613
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.802216 eV f = 0.0000 <S**2> = 0.5407
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.701783
|
||
1B -> 7B = 0.701783
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 21.656223 eV f = 0.0245 <S**2> = 1.3819
|
||
-------------------------------------------------------------
|
||
1A -> 6A = -0.117569
|
||
1A -> 8A = -0.668896
|
||
1A -> 9A = 0.188629
|
||
1B -> 9B = 0.694921
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.656223 eV f = 0.0245 <S**2> = 1.3819
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.117569
|
||
1A -> 8A = 0.188629
|
||
1A -> 9A = 0.668896
|
||
1B -> 8B = 0.694921
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.236703 eV f = 0.0000 <S**2> = 0.5861
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.701327
|
||
1B -> 8B = -0.196010
|
||
1B -> 9B = 0.673553
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.236703 eV f = 0.0000 <S**2> = 0.5861
|
||
-------------------------------------------------------------
|
||
1A -> 9A = 0.701327
|
||
1B -> 8B = -0.673553
|
||
1B -> 9B = -0.196010
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 28.989259 eV f = 0.0000 <S**2> = 1.4475
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.699259
|
||
1B -> 10B = 0.699259
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 29.523021 eV f = 0.0228 <S**2> = 0.5542
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.700915
|
||
1B -> 10B = -0.700915
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 34.789984 eV f = 0.0034 <S**2> = 1.2131
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.703770
|
||
1B -> 11B = 0.703770
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 35.248982 eV f = 0.0000 <S**2> = 0.9548
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.691401
|
||
1A -> 12A = 0.138516
|
||
1B -> 11B = 0.691401
|
||
1B -> 12B = 0.138516
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.150186
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.0116770555
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.541 seconds
|
||
|
||
Total CPU time for QuAcK = 20.752 seconds
|
||
|