2714 lines
198 KiB
Plaintext
2714 lines
198 KiB
Plaintext
210 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.654203 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 1.4172945941
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------------------
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Nuclear repulsion energy = 0.7055696142
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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 = 1.185 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 | -1.0693379575 | -0.7768065048 | 1.000000 |
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| 2 | -1.1287332870 | -0.6784415538 | 0.028560 |
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| 3 | -1.1318536775 | -0.6603622251 | 0.012627 |
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||
| 4 | -1.1326057934 | -0.6566326393 | 0.008263 |
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||
| 5 | -1.1329565115 | -0.6557119558 | 0.005972 |
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||
| 6 | -1.1331344597 | -0.6554299574 | 0.004295 |
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||
| 7 | -1.1332256394 | -0.6553247011 | 0.003082 |
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||
| 8 | -1.1332724353 | -0.6552794058 | 0.002210 |
|
||
| 9 | -1.1332964630 | -0.6552581776 | 0.001585 |
|
||
| 10 | -1.1333088024 | -0.6552477626 | 0.001136 |
|
||
| 11 | -1.1333151398 | -0.6552425328 | 0.000814 |
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||
| 12 | -1.1333183948 | -0.6552398762 | 0.000583 |
|
||
| 13 | -1.1333200667 | -0.6552385191 | 0.000418 |
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||
| 14 | -1.1333209254 | -0.6552378239 | 0.000300 |
|
||
| 15 | -1.1333213665 | -0.6552374673 | 0.000215 |
|
||
| 16 | -1.1333215930 | -0.6552372843 | 0.000154 |
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||
| 17 | -1.1333217094 | -0.6552371903 | 0.000110 |
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||
| 18 | -1.1333217691 | -0.6552371420 | 0.000079 |
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||
| 19 | -1.1333217998 | -0.6552371172 | 0.000057 |
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||
| 20 | -1.1333218156 | -0.6552371045 | 0.000041 |
|
||
| 21 | -1.1333218237 | -0.6552370980 | 0.000029 |
|
||
| 22 | -1.1333218279 | -0.6552370946 | 0.000021 |
|
||
| 23 | -1.1333218300 | -0.6552370929 | 0.000015 |
|
||
| 24 | -1.1333218311 | -0.6552370920 | 0.000011 |
|
||
| 25 | -1.1333218317 | -0.6552370915 | 0.000008 |
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||
| 26 | -1.1333218319 | -0.6552370913 | 0.000006 |
|
||
| 27 | -1.1333218321 | -0.6552370912 | 0.000004 |
|
||
| 28 | -1.1333218322 | -0.6552370911 | 0.000003 |
|
||
| 29 | -1.1333218322 | -0.6552370911 | 0.000002 |
|
||
| 30 | -1.1333218322 | -0.6552370911 | 0.000001 |
|
||
| 31 | -1.1333218322 | -0.6552370911 | 0.000001 |
|
||
| 32 | -1.1333218322 | -0.6552370911 | 0.000001 |
|
||
| 33 | -1.1333218323 | -0.6552370911 | 0.000001 |
|
||
| 34 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
| 35 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
| 36 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
| 37 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
| 38 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
| 39 | -1.1333218323 | -0.6552370911 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -2.4941285375 au
|
||
One-electron a energy: -1.2470642688 au
|
||
One-electron b energy: -1.2470642688 au
|
||
Kinetic energy: 1.1163360893 au
|
||
Kinetic a energy: 0.5581680446 au
|
||
Kinetic b energy: 0.5581680446 au
|
||
Potential energy: -3.6104646268 au
|
||
Potential a energy: -1.8052323134 au
|
||
Potential b energy: -1.8052323134 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.6552370911 au
|
||
Two-electron aa energy: -0.0000000000 au
|
||
Two-electron ab energy: 0.6552370911 au
|
||
Two-electron bb energy: -0.0000000000 au
|
||
Hartree energy: 1.3104741821 au
|
||
Hartree aa energy: 0.3276185455 au
|
||
Hartree ab energy: 0.6552370911 au
|
||
Hartree bb energy: 0.3276185455 au
|
||
Exchange energy: -0.6552370911 au
|
||
Exchange a energy: -0.3276185455 au
|
||
Exchange b energy: -0.3276185455 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.8388914465 au
|
||
Nuclear repulsion: 0.7055696142 au
|
||
UHF energy: -1.1333218323 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -16.104438 eV
|
||
UHF LUMO a energy: 3.884573 eV
|
||
UHF HOMOa-LUMOa gap: 19.989011 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -16.104438 eV
|
||
UHF LUMO b energy: 3.884573 eV
|
||
UHF HOMOb-LUMOb gap : 19.989011 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 0.83245962 -0.39471255 0.01184840 0.00000000 0.00000000
|
||
2 -0.03810898 -0.53654104 0.16193461 0.00000000 0.00000000
|
||
3 -0.15050541 0.64166426 -1.53016187 0.00000000 0.00000000
|
||
4 -0.14975178 -2.75403144 1.10947917 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.45861243 0.12701166
|
||
6 0.00000000 0.00000000 0.00000000 -0.12701166 0.45861243
|
||
7 0.00520781 0.05767188 0.03639123 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -1.63673364 -0.45328963
|
||
9 0.00000000 0.00000000 0.00000000 0.45328963 -1.63673364
|
||
10 0.01212415 -0.43850789 -0.19041070 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.80177301 0.22204920
|
||
12 0.00000000 0.00000000 0.00000000 -0.22204920 0.80177301
|
||
13 0.01726978 -0.19491153 0.07459949 0.00000000 0.00000000
|
||
14 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 -0.00053112 -0.00014709
|
||
17 0.00095000 -0.00512762 0.01257872 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00014709 -0.00053112
|
||
19 0.00288649 -0.02570428 0.01686932 0.00000000 0.00000000
|
||
20 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00537450 0.00148846
|
||
23 0.00001092 -0.11997047 0.18950399 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00148846 0.00537450
|
||
25 0.00185458 -0.28955050 0.20875346 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.67217616 0.18615765
|
||
27 0.00000000 0.00000000 0.00000000 -0.08325223 0.30060632
|
||
28 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.30060632 0.08325223
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.29825469 0.08260095
|
||
32 0.00000000 0.00000000 0.00000000 -0.18615765 0.67217616
|
||
33 -0.00009422 0.03754631 0.02695587 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.08260095 0.29825469
|
||
35 -0.00005592 0.05745424 0.09389250 0.00000000 0.00000000
|
||
36 0.83246015 0.39471224 0.01184842 0.00000000 0.00000000
|
||
37 -0.03810890 0.53654103 0.16193501 0.00000000 0.00000000
|
||
38 -0.15050517 -0.64166362 -1.53016249 0.00000000 0.00000000
|
||
39 -0.14975165 2.75403101 1.10948103 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.45861250 0.12701168
|
||
41 0.00000000 0.00000000 0.00000000 -0.12701168 0.45861250
|
||
42 -0.00520780 0.05767191 -0.03639119 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -1.63673386 -0.45328969
|
||
44 0.00000000 0.00000000 0.00000000 0.45328969 -1.63673386
|
||
45 -0.01212418 -0.43850801 0.19041036 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.80177330 0.22204928
|
||
47 0.00000000 0.00000000 0.00000000 -0.22204928 0.80177330
|
||
48 -0.01726978 -0.19491141 -0.07459966 0.00000000 0.00000000
|
||
49 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00053112 0.00014709
|
||
52 0.00095000 0.00512761 0.01257872 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00014709 0.00053112
|
||
54 0.00288649 0.02570427 0.01686934 0.00000000 0.00000000
|
||
55 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.00537452 -0.00148846
|
||
58 0.00001092 0.11997040 0.18950408 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00148846 -0.00537452
|
||
60 0.00185458 0.28955042 0.20875369 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.67217626 0.18615767
|
||
62 0.00000000 0.00000000 0.00000000 -0.08325224 0.30060636
|
||
63 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.30060636 0.08325224
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.29825474 0.08260097
|
||
67 0.00000000 0.00000000 0.00000000 -0.18615767 0.67217626
|
||
68 0.00009423 0.03754633 -0.02695584 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.08260097 0.29825474
|
||
70 0.00005593 0.05745430 -0.09389246 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.06704732 -0.21483686 0.00000000 0.00000000 1.75873971
|
||
2 1.61370138 0.08305827 0.00000000 0.00000000 0.86647273
|
||
3 -1.75978538 1.26740523 0.00000000 0.00000000 -4.08608380
|
||
4 3.14883048 -0.45615651 0.00000000 0.00000000 0.28129901
|
||
5 0.00000000 0.00000000 -0.01360811 -0.65250106 0.00000000
|
||
6 0.00000000 0.00000000 0.65250106 -0.01360811 0.00000000
|
||
7 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
|
||
8 0.00000000 0.00000000 0.04795174 2.29925858 0.00000000
|
||
9 0.00000000 0.00000000 -2.29925858 0.04795174 0.00000000
|
||
10 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
|
||
11 0.00000000 0.00000000 -0.04542575 -2.17813890 0.00000000
|
||
12 0.00000000 0.00000000 2.17813890 -0.04542575 0.00000000
|
||
13 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
|
||
14 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
|
||
17 0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
||
18 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
|
||
19 0.07254171 0.00278971 0.00000000 0.00000000 0.05676180
|
||
20 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00413599 -0.19831858 0.00000000
|
||
23 0.34414851 -0.02711319 0.00000000 0.00000000 0.70735434
|
||
24 0.00000000 0.00000000 0.19831858 -0.00413599 0.00000000
|
||
25 0.84246360 -0.29260431 0.00000000 0.00000000 0.65022401
|
||
26 0.00000000 0.00000000 -0.01926469 -0.92373115 0.00000000
|
||
27 0.00000000 0.00000000 0.41310513 -0.00861543 0.00000000
|
||
28 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
||
29 0.00000000 0.00000000 -0.00861543 -0.41310513 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.00985955 -0.47275963 0.00000000
|
||
32 0.00000000 0.00000000 0.92373115 -0.01926469 0.00000000
|
||
33 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
||
34 0.00000000 0.00000000 0.47275963 -0.00985955 0.00000000
|
||
35 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
|
||
36 0.06704718 -0.21483692 0.00000000 0.00000000 1.75874028
|
||
37 -1.61370121 0.08305830 0.00000000 0.00000000 0.86647608
|
||
38 1.75978474 1.26740406 0.00000000 0.00000000 -4.08607226
|
||
39 -3.14883018 -0.45615630 0.00000000 0.00000000 0.28129997
|
||
40 0.00000000 0.00000000 0.01360811 0.65250094 0.00000000
|
||
41 0.00000000 0.00000000 -0.65250094 0.01360811 0.00000000
|
||
42 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
|
||
43 0.00000000 0.00000000 -0.04795173 -2.29925813 0.00000000
|
||
44 0.00000000 0.00000000 2.29925813 -0.04795173 0.00000000
|
||
45 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
|
||
46 0.00000000 0.00000000 0.04542575 2.17813873 0.00000000
|
||
47 0.00000000 0.00000000 -2.17813873 0.04542575 0.00000000
|
||
48 0.92217212 1.72472004 0.00000000 0.00000000 0.49136742
|
||
49 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00021080 -0.01010755 0.00000000
|
||
52 -0.01078070 -0.01369565 0.00000000 0.00000000 0.02747352
|
||
53 0.00000000 0.00000000 0.01010755 -0.00021080 0.00000000
|
||
54 -0.07254170 0.00278972 0.00000000 0.00000000 0.05676192
|
||
55 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00413599 -0.19831857 0.00000000
|
||
58 -0.34414840 -0.02711316 0.00000000 0.00000000 0.70735461
|
||
59 0.00000000 0.00000000 0.19831857 -0.00413599 0.00000000
|
||
60 -0.84246351 -0.29260429 0.00000000 0.00000000 0.65022572
|
||
61 0.00000000 0.00000000 0.01926469 0.92373097 0.00000000
|
||
62 0.00000000 0.00000000 -0.41310505 0.00861543 0.00000000
|
||
63 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
||
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45 -0.00000000 90.32001296 -28.89667203 -1.06533073 8.91219657
|
||
46 -0.06375592 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 -0.52663117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 5.77782801 0.79918247 -0.36203371 3.67069879
|
||
49 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.20660582 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.04159132 0.27002349 -3.71290856 3.79835907
|
||
53 1.70658757 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -2.77649824 -2.64504784 -3.30925258 3.35979152
|
||
55 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.18389638 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -4.67839248 1.97934972 -3.11766051 3.44864268
|
||
59 1.51900502 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -20.84479045 4.79422212 -2.02189624 0.13383947
|
||
61 0.02538898 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.09378779 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
|
||
64 0.01135430 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.20429353 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.20971588 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -12.62604850 4.79777237 0.41573508 -0.60025326
|
||
69 -1.68748778 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -24.63833287 11.85224930 -0.51727680 -1.01248443
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 -0.83246015 -0.39471224 0.01184842 0.00000000 0.00000000
|
||
2 0.03810890 -0.53654103 0.16193501 0.00000000 0.00000000
|
||
3 0.15050517 0.64166362 -1.53016249 0.00000000 0.00000000
|
||
4 0.14975165 -2.75403101 1.10948103 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.47259345 0.05579263
|
||
6 0.00000000 0.00000000 0.00000000 -0.05579263 -0.47259345
|
||
7 -0.00520780 0.05767191 0.03639119 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 1.68663024 -0.19911729
|
||
9 0.00000000 0.00000000 0.00000000 0.19911729 1.68663024
|
||
10 -0.01212418 -0.43850801 -0.19041036 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.82621563 0.09753994
|
||
12 0.00000000 0.00000000 0.00000000 -0.09753994 -0.82621563
|
||
13 -0.01726978 -0.19491141 0.07459966 0.00000000 0.00000000
|
||
14 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00054731 -0.00006461
|
||
17 -0.00095000 -0.00512761 0.01257872 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00006461 0.00054731
|
||
19 -0.00288649 -0.02570427 0.01686934 0.00000000 0.00000000
|
||
20 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.00553837 0.00065384
|
||
23 -0.00001092 -0.11997040 0.18950408 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00065384 -0.00553837
|
||
25 -0.00185458 -0.28955042 0.20875369 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 -0.69266778 0.08177378
|
||
27 0.00000000 0.00000000 0.00000000 -0.03657035 -0.30977045
|
||
28 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 -0.30977045 0.03657035
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 -0.30734714 0.03628426
|
||
32 0.00000000 0.00000000 0.00000000 -0.08177378 -0.69266778
|
||
33 0.00009423 0.03754633 0.02695584 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.03628426 -0.30734714
|
||
35 0.00005593 0.05745430 0.09389246 0.00000000 0.00000000
|
||
36 -0.83245962 0.39471255 0.01184840 0.00000000 0.00000000
|
||
37 0.03810898 0.53654104 0.16193461 0.00000000 0.00000000
|
||
38 0.15050541 -0.64166426 -1.53016187 0.00000000 0.00000000
|
||
39 0.14975178 2.75403144 1.10947917 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 -0.47259338 0.05579262
|
||
41 0.00000000 0.00000000 0.00000000 -0.05579262 -0.47259338
|
||
42 0.00520781 0.05767188 -0.03639123 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 1.68663002 -0.19911727
|
||
44 0.00000000 0.00000000 0.00000000 0.19911727 1.68663002
|
||
45 0.01212415 -0.43850789 0.19041070 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 -0.82621533 0.09753991
|
||
47 0.00000000 0.00000000 0.00000000 -0.09753991 -0.82621533
|
||
48 0.01726978 -0.19491153 -0.07459949 0.00000000 0.00000000
|
||
49 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.00054731 0.00006461
|
||
52 -0.00095000 0.00512762 0.01257872 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00006461 -0.00054731
|
||
54 -0.00288649 0.02570428 0.01686932 0.00000000 0.00000000
|
||
55 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00553835 -0.00065384
|
||
58 -0.00001092 0.11997047 0.18950399 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00065384 0.00553835
|
||
60 -0.00185458 0.28955050 0.20875346 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 -0.69266768 0.08177377
|
||
62 0.00000000 0.00000000 0.00000000 -0.03657034 -0.30977040
|
||
63 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 -0.30977040 0.03657034
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 -0.30734709 0.03628425
|
||
67 0.00000000 0.00000000 0.00000000 -0.08177377 -0.69266768
|
||
68 -0.00009422 0.03754631 -0.02695587 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.03628425 -0.30734709
|
||
70 -0.00005592 0.05745424 -0.09389250 0.00000000 0.00000000
|
||
6 7 8 9 10
|
||
1 -0.06704718 0.21483692 0.00000000 0.00000000 -1.75874028
|
||
2 1.61370121 -0.08305830 0.00000000 0.00000000 -0.86647608
|
||
3 -1.75978474 -1.26740406 0.00000000 0.00000000 4.08607226
|
||
4 3.14883018 0.45615630 0.00000000 0.00000000 -0.28129997
|
||
5 0.00000000 0.00000000 -0.04049998 -0.65138500 0.00000000
|
||
6 0.00000000 0.00000000 -0.65138500 0.04049998 0.00000000
|
||
7 -0.11220488 0.52525377 0.00000000 0.00000000 0.10430834
|
||
8 0.00000000 0.00000000 0.14271230 2.29532580 0.00000000
|
||
9 0.00000000 0.00000000 2.29532580 -0.14271230 0.00000000
|
||
10 1.15854945 -2.05713530 0.00000000 0.00000000 -0.35822431
|
||
11 0.00000000 0.00000000 -0.13519456 -2.17441354 0.00000000
|
||
12 0.00000000 0.00000000 -2.17441354 0.13519456 0.00000000
|
||
13 0.92217212 1.72472004 0.00000000 0.00000000 0.49136743
|
||
14 0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.00062736 -0.01009027 0.00000000
|
||
17 0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
||
18 0.00000000 0.00000000 -0.01009027 0.00062736 0.00000000
|
||
19 0.07254170 -0.00278972 0.00000000 0.00000000 -0.05676192
|
||
20 0.34414840 0.02711316 0.00000000 0.00000000 -0.70735461
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.01230940 -0.19797940 0.00000000
|
||
23 0.34414840 0.02711316 0.00000000 0.00000000 -0.70735461
|
||
24 0.00000000 0.00000000 -0.19797940 0.01230940 0.00000000
|
||
25 0.84246351 0.29260429 0.00000000 0.00000000 -0.65022572
|
||
26 0.00000000 0.00000000 -0.05733491 -0.92215115 0.00000000
|
||
27 0.00000000 0.00000000 -0.41239853 0.02564095 0.00000000
|
||
28 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
||
29 0.00000000 0.00000000 -0.02564095 -0.41239853 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.02934364 -0.47195101 0.00000000
|
||
32 0.00000000 0.00000000 -0.92215115 0.05733491 0.00000000
|
||
33 -0.08412038 0.34497760 0.00000000 0.00000000 0.07093762
|
||
34 0.00000000 0.00000000 -0.47195101 0.02934364 0.00000000
|
||
35 -0.10926312 0.87926867 0.00000000 0.00000000 0.08845420
|
||
36 0.06704732 0.21483686 0.00000000 0.00000000 -1.75873971
|
||
37 -1.61370138 -0.08305827 0.00000000 0.00000000 -0.86647273
|
||
38 1.75978538 -1.26740523 0.00000000 0.00000000 4.08608380
|
||
39 -3.14883048 0.45615651 0.00000000 0.00000000 -0.28129901
|
||
40 0.00000000 0.00000000 0.04049999 0.65138512 0.00000000
|
||
41 0.00000000 0.00000000 0.65138512 -0.04049999 0.00000000
|
||
42 -0.11220491 -0.52525376 0.00000000 0.00000000 -0.10430818
|
||
43 0.00000000 0.00000000 -0.14271233 -2.29532625 0.00000000
|
||
44 0.00000000 0.00000000 -2.29532625 0.14271233 0.00000000
|
||
45 1.15854952 2.05713528 0.00000000 0.00000000 0.35822203
|
||
46 0.00000000 0.00000000 0.13519457 2.17441371 0.00000000
|
||
47 0.00000000 0.00000000 2.17441371 -0.13519457 0.00000000
|
||
48 0.92217193 -1.72471968 0.00000000 0.00000000 -0.49137366
|
||
49 -0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00062736 -0.01009026 0.00000000
|
||
52 -0.01078070 0.01369565 0.00000000 0.00000000 -0.02747352
|
||
53 0.00000000 0.00000000 -0.01009026 0.00062736 0.00000000
|
||
54 -0.07254171 -0.00278971 0.00000000 0.00000000 -0.05676180
|
||
55 -0.34414851 0.02711319 0.00000000 0.00000000 -0.70735434
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.01230941 -0.19797941 0.00000000
|
||
58 -0.34414851 0.02711319 0.00000000 0.00000000 -0.70735434
|
||
59 0.00000000 0.00000000 -0.19797941 0.01230941 0.00000000
|
||
60 -0.84246360 0.29260431 0.00000000 0.00000000 -0.65022401
|
||
61 0.00000000 0.00000000 0.05733493 0.92215133 0.00000000
|
||
62 0.00000000 0.00000000 0.41239861 -0.02564096 0.00000000
|
||
63 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
||
64 0.00000000 0.00000000 0.02564096 0.41239861 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.02934364 0.47195109 0.00000000
|
||
67 0.00000000 0.00000000 0.92215133 -0.05733493 0.00000000
|
||
68 -0.08412040 -0.34497760 0.00000000 0.00000000 -0.07093748
|
||
69 0.00000000 0.00000000 0.47195109 -0.02934364 0.00000000
|
||
70 -0.10926315 -0.87926866 0.00000000 0.00000000 -0.08845412
|
||
11 12 13 14 15
|
||
1 -0.02807527 1.96298401 0.00000000 0.00000000 0.00000000
|
||
2 -3.70744972 3.84179949 0.00000000 0.00000000 0.00000000
|
||
3 -22.90380224 -7.90289489 0.00000000 0.00000000 0.00000000
|
||
4 -0.36426728 1.81075501 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.41395011 0.05367176 0.00000000
|
||
6 0.00000000 0.00000000 0.05367176 1.41395011 0.00000000
|
||
7 0.12577696 -0.29777954 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 5.33230130 -0.20240744 0.00000000
|
||
9 0.00000000 0.00000000 -0.20240744 -5.33230130 0.00000000
|
||
10 -2.61089526 2.48653720 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.95280732 0.03616737 0.00000000
|
||
12 0.00000000 0.00000000 0.03616737 0.95280732 0.00000000
|
||
13 -10.33823708 -0.33806621 0.00000000 0.00000000 0.00000000
|
||
14 0.00434934 0.02328810 0.00000000 0.00000000 -0.08350592
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00034564
|
||
16 0.00000000 0.00000000 0.00556472 -0.00021123 0.00000000
|
||
17 0.00434934 0.02328810 0.00000000 0.00000000 0.08350592
|
||
18 0.00000000 0.00000000 -0.00021123 -0.00556472 0.00000000
|
||
19 -0.13287408 0.14556123 0.00000000 0.00000000 0.00000000
|
||
20 -0.00863376 0.96863368 0.00000000 0.00000000 0.54206037
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224366
|
||
22 0.00000000 0.00000000 -0.00388204 0.00014736 0.00000000
|
||
23 -0.00863376 0.96863368 0.00000000 0.00000000 -0.54206037
|
||
24 0.00000000 0.00000000 0.00014736 0.00388204 0.00000000
|
||
25 -1.95295094 1.90370848 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -2.11559207 0.08030521 0.00000000
|
||
27 0.00000000 0.00000000 0.03591358 0.94612154 0.00000000
|
||
28 0.13333237 -0.19269456 0.00000000 0.00000000 -0.01933285
|
||
29 0.00000000 0.00000000 -0.94612154 0.03591358 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00008002
|
||
31 0.00000000 0.00000000 -0.94027436 0.03569163 0.00000000
|
||
32 0.00000000 0.00000000 0.08030521 2.11559207 0.00000000
|
||
33 0.13333237 -0.19269456 0.00000000 0.00000000 0.01933285
|
||
34 0.00000000 0.00000000 0.03569163 0.94027436 0.00000000
|
||
35 0.00316259 -0.29267051 0.00000000 0.00000000 0.00000000
|
||
36 0.02807639 -1.96298463 0.00000000 0.00000000 0.00000000
|
||
37 3.70745022 -3.84179972 0.00000000 0.00000000 0.00000000
|
||
38 22.90379969 7.90289604 0.00000000 0.00000000 0.00000000
|
||
39 0.36426745 -1.81075501 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 -1.41394993 0.05367176 0.00000000
|
||
41 0.00000000 0.00000000 0.05367176 1.41394993 0.00000000
|
||
42 0.12577700 -0.29777960 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 5.33230062 -0.20240741 0.00000000
|
||
44 0.00000000 0.00000000 -0.20240741 -5.33230062 0.00000000
|
||
45 -2.61089538 2.48653747 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 -0.95280702 0.03616735 0.00000000
|
||
47 0.00000000 0.00000000 0.03616735 0.95280702 0.00000000
|
||
48 -10.33823689 -0.33806641 0.00000000 0.00000000 0.00000000
|
||
49 -0.00434932 -0.02328811 0.00000000 0.00000000 -0.08350592
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00034564
|
||
51 0.00000000 0.00000000 -0.00556472 0.00021123 0.00000000
|
||
52 -0.00434932 -0.02328811 0.00000000 0.00000000 0.08350592
|
||
53 0.00000000 0.00000000 0.00021123 0.00556472 0.00000000
|
||
54 0.13287411 -0.14556125 0.00000000 0.00000000 0.00000000
|
||
55 0.00863419 -0.96863391 0.00000000 0.00000000 0.54206032
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224366
|
||
57 0.00000000 0.00000000 0.00388195 -0.00014735 0.00000000
|
||
58 0.00863419 -0.96863391 0.00000000 0.00000000 -0.54206032
|
||
59 0.00000000 0.00000000 -0.00014735 -0.00388195 0.00000000
|
||
60 1.95295138 -1.90370866 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 -2.11559182 0.08030520 0.00000000
|
||
62 0.00000000 0.00000000 0.03591358 0.94612142 0.00000000
|
||
63 0.13333239 -0.19269460 0.00000000 0.00000000 0.01933285
|
||
64 0.00000000 0.00000000 -0.94612142 0.03591358 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008002
|
||
66 0.00000000 0.00000000 -0.94027422 0.03569162 0.00000000
|
||
67 0.00000000 0.00000000 0.08030520 2.11559182 0.00000000
|
||
68 0.13333239 -0.19269460 0.00000000 0.00000000 -0.01933285
|
||
69 0.00000000 0.00000000 0.03569162 0.94027422 0.00000000
|
||
70 0.00316260 -0.29267060 0.00000000 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 -0.16477145 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.31655376 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 1.47324105 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 -0.33325956 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.19980297 0.76652856 -0.33831974
|
||
6 0.00000000 0.00000000 0.76652856 1.19980297 0.01925279
|
||
7 0.00000000 -1.08529365 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 4.17237829 -2.66564363 1.44719300
|
||
9 0.00000000 0.00000000 -2.66564363 -4.17237829 -0.08235553
|
||
10 0.00000000 4.65151188 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -1.81406257 1.15896594 -0.22477709
|
||
12 0.00000000 0.00000000 1.15896594 1.81406257 0.01279141
|
||
13 0.00000000 -1.70197885 0.00000000 0.00000000 0.00000000
|
||
14 -0.00029933 -0.03940384 0.00000000 0.00000000 0.00000000
|
||
15 -0.09642434 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 -0.02791069 0.01783155 0.12037829
|
||
17 0.00029933 -0.03940384 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.01783155 0.02791069 -0.00685038
|
||
19 0.00000000 0.00987554 0.00000000 0.00000000 0.00000000
|
||
20 0.00194307 -0.11565300 0.00000000 0.00000000 0.00000000
|
||
21 0.62591740 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.84763598 0.54153657 -0.82875953
|
||
23 -0.00194307 -0.11565300 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.54153657 0.84763598 0.04716229
|
||
25 0.00000000 -1.12901461 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 -1.71059619 1.09286348 -0.47385373
|
||
27 0.00000000 0.00000000 0.48874340 0.76500187 0.01205940
|
||
28 -0.00006930 -0.73083716 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 -0.76500187 0.48874340 -0.21191383
|
||
30 -0.02232365 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.95242794 0.60848593 -0.22044749
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|
||
26 0.00000000 0.00000000 0.00000000 0.43363681 -2.94351222
|
||
27 0.00000000 0.00000000 0.00000000 -1.31637868 -0.19392828
|
||
28 0.00012549 1.43675991 -2.26865758 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.19392828 -1.31637868
|
||
30 0.73761396 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.23350595 -1.58503064
|
||
32 0.00000000 0.00000000 0.00000000 -2.94351222 -0.43363681
|
||
33 -0.00012549 1.43675991 -2.26865758 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -1.58503064 -0.23350595
|
||
35 0.00000000 2.74764123 -3.46163484 0.00000000 0.00000000
|
||
36 0.00000000 7.18185634 -6.53062343 0.00000000 0.00000000
|
||
37 0.00000000 -0.97047176 -15.09265666 0.00000000 0.00000000
|
||
38 0.00000000 -5.06969910 1.87385554 0.00000000 0.00000000
|
||
39 0.00000000 -1.88625533 0.98629466 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.08643699 -0.58673138
|
||
41 0.00000000 0.00000000 0.00000000 -0.58673138 -0.08643699
|
||
42 0.00000000 -1.08596030 -3.82351835 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -0.78701677 5.34224362
|
||
44 0.00000000 0.00000000 0.00000000 5.34224362 0.78701677
|
||
45 0.00000000 5.68372695 22.45727234 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.05441000 -0.36933327
|
||
47 0.00000000 0.00000000 0.00000000 -0.36933327 -0.05441000
|
||
48 0.00000000 -0.06528327 2.60204624 0.00000000 0.00000000
|
||
49 -0.00014668 -0.45204557 0.41733225 0.00000000 0.00000000
|
||
50 -0.86215635 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00908642 -0.06167834
|
||
52 0.00014668 -0.45204557 0.41733225 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.06167834 -0.00908642
|
||
54 0.00000000 0.20022620 -1.49622572 0.00000000 0.00000000
|
||
55 0.00000914 0.80003409 -1.72174811 0.00000000 0.00000000
|
||
56 0.05375307 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 -0.01133859 0.07696598
|
||
58 -0.00000914 0.80003409 -1.72174811 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.07696598 0.01133859
|
||
60 0.00000000 -0.26025512 -7.24533298 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.43363620 -2.94350809
|
||
62 0.00000000 0.00000000 0.00000000 -1.31637684 -0.19392800
|
||
63 0.00012549 -1.43676139 -2.26865665 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.19392800 -1.31637684
|
||
65 0.73761396 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.23350570 -1.58502893
|
||
67 0.00000000 0.00000000 0.00000000 -2.94350809 -0.43363620
|
||
68 -0.00012549 -1.43676139 -2.26865665 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -1.58502893 -0.23350570
|
||
70 0.00000000 -2.74764344 -3.46163305 0.00000000 0.00000000
|
||
61 62 63 64 65
|
||
1 0.00000000 0.00000000 -5.54646255 0.57134946 0.00000000
|
||
2 0.00000000 0.00000000 9.37722386 -4.13952135 0.00000000
|
||
3 0.00000000 0.00000000 8.64045149 -1.25886397 0.00000000
|
||
4 0.00000000 0.00000000 1.65574662 -0.01268956 0.00000000
|
||
5 1.61716460 -0.55474970 0.00000000 0.00000000 -0.34691722
|
||
6 -0.55474970 -1.61716460 0.00000000 0.00000000 -0.02088856
|
||
7 0.00000000 0.00000000 -1.80504262 -1.14960074 0.00000000
|
||
8 -8.65131364 2.96773352 0.00000000 0.00000000 -1.77302443
|
||
9 2.96773352 8.65131364 0.00000000 0.00000000 -0.10675725
|
||
10 0.00000000 0.00000000 10.33524201 0.56166263 0.00000000
|
||
11 0.62757779 -0.21528333 0.00000000 0.00000000 -0.52951739
|
||
12 -0.21528333 -0.62757779 0.00000000 0.00000000 -0.03188327
|
||
13 0.00000000 0.00000000 2.96959295 0.48901731 0.00000000
|
||
14 0.00000000 0.00000000 0.55586702 0.58276530 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.13025054 -0.04468095 0.00000000 0.00000000 -1.71594058
|
||
17 0.00000000 0.00000000 0.55586702 0.58276530 0.00000000
|
||
18 -0.04468095 -0.13025054 0.00000000 0.00000000 -0.10332012
|
||
19 0.00000000 0.00000000 0.96620109 1.31090609 0.00000000
|
||
20 0.00000000 0.00000000 0.29240087 0.46465609 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.40956614 0.14049695 0.00000000 0.00000000 -1.52732997
|
||
23 0.00000000 0.00000000 0.29240087 0.46465609 0.00000000
|
||
24 0.14049695 0.40956614 0.00000000 0.00000000 -0.09196351
|
||
25 0.00000000 0.00000000 3.65997564 2.21606259 0.00000000
|
||
26 4.44295115 -1.52410323 0.00000000 0.00000000 0.21086524
|
||
27 -0.68159969 -1.98694816 0.00000000 0.00000000 0.00567809
|
||
28 0.00000000 0.00000000 -0.59358474 -0.27242207 0.00000000
|
||
29 1.98694816 -0.68159969 0.00000000 0.00000000 0.09430180
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.84039363 -0.63132584 0.00000000 0.00000000 -1.69673610
|
||
32 -1.52410323 -4.44295115 0.00000000 0.00000000 0.01269661
|
||
33 0.00000000 0.00000000 -0.59358474 -0.27242207 0.00000000
|
||
34 -0.63132584 -1.84039363 0.00000000 0.00000000 -0.10216378
|
||
35 0.00000000 0.00000000 -1.28683548 1.47227488 -0.00000000
|
||
36 0.00000000 0.00000000 5.54646294 0.57134940 0.00000000
|
||
37 0.00000000 0.00000000 -9.37722403 -4.13952170 -0.00000000
|
||
38 0.00000000 0.00000000 -8.64045177 -1.25886395 0.00000000
|
||
39 0.00000000 0.00000000 -1.65574673 -0.01268955 0.00000000
|
||
40 -1.61716509 0.55474986 0.00000000 0.00000000 0.34691722
|
||
41 0.55474986 1.61716509 0.00000000 0.00000000 0.02088856
|
||
42 0.00000000 0.00000000 -1.80504260 1.14960060 0.00000000
|
||
43 8.65131811 -2.96773506 0.00000000 0.00000000 1.77302444
|
||
44 -2.96773506 -8.65131811 0.00000000 0.00000000 0.10675725
|
||
45 0.00000000 0.00000000 10.33524203 -0.56166189 0.00000000
|
||
46 -0.62757810 0.21528344 0.00000000 0.00000000 0.52951739
|
||
47 0.21528344 0.62757810 0.00000000 0.00000000 0.03188327
|
||
48 0.00000000 0.00000000 2.96959294 -0.48901728 0.00000000
|
||
49 0.00000000 0.00000000 -0.55586704 0.58276531 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.13025049 -0.04468093 0.00000000 0.00000000 -1.71594058
|
||
52 0.00000000 0.00000000 -0.55586704 0.58276531 0.00000000
|
||
53 -0.04468093 -0.13025049 0.00000000 0.00000000 -0.10332012
|
||
54 0.00000000 0.00000000 -0.96620106 1.31090607 0.00000000
|
||
55 0.00000000 0.00000000 -0.29240083 0.46465606 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.40956608 0.14049693 0.00000000 0.00000000 -1.52732997
|
||
58 0.00000000 0.00000000 -0.29240083 0.46465606 0.00000000
|
||
59 0.14049693 0.40956608 0.00000000 0.00000000 -0.09196351
|
||
60 0.00000000 0.00000000 -3.65997557 2.21606244 -0.00000000
|
||
61 -4.44295362 1.52410408 0.00000000 0.00000000 -0.21086524
|
||
62 0.68160006 1.98694926 0.00000000 0.00000000 -0.00567809
|
||
63 0.00000000 0.00000000 -0.59358474 0.27242196 0.00000000
|
||
64 -1.98694926 0.68160006 0.00000000 0.00000000 -0.09430180
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.84039495 0.63132630 0.00000000 0.00000000 1.69673610
|
||
67 1.52410408 4.44295362 0.00000000 0.00000000 -0.01269661
|
||
68 0.00000000 0.00000000 -0.59358474 0.27242196 0.00000000
|
||
69 0.63132630 1.84039495 0.00000000 0.00000000 0.10216378
|
||
70 0.00000000 0.00000000 -1.28683554 -1.47227509 -0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 2.13858148 0.10331431 -59.24261164 -59.98826211
|
||
2 0.00000000 46.14514217 -8.19111642 27.06331847 36.71233807
|
||
3 0.00000000 4.88891999 3.27046406 33.44086778 43.25696033
|
||
4 0.00000000 0.38549718 -0.20918422 17.01077595 16.41074281
|
||
5 0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 -0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 -17.78985264 9.22251484 -0.79821144 -1.09082653
|
||
8 0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 -1.77302443 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 90.32001296 -28.89667203 1.06533073 8.91219657
|
||
11 0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 -0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 5.77782801 0.79918247 0.36203371 3.67069879
|
||
14 0.00000000 0.04159132 -0.27002349 -3.71290856 -3.79835907
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.04159132 -0.27002349 -3.71290856 -3.79835907
|
||
18 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 2.77649824 2.64504784 -3.30925258 -3.35979152
|
||
20 0.00000000 4.67839248 -1.97934972 -3.11766051 -3.44864268
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 4.67839248 -1.97934972 -3.11766051 -3.44864268
|
||
24 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 20.84479045 -4.79422212 -2.02189624 -0.13383946
|
||
26 -0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 -12.62604850 4.79777237 -0.41573508 -0.60025326
|
||
29 -0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 -12.62604850 4.79777237 -0.41573508 -0.60025326
|
||
34 -1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 -24.63833287 11.85224930 0.51727680 -1.01248443
|
||
36 0.00000000 -2.13858149 -0.10331430 -59.24260910 59.98826463
|
||
37 0.00000000 -46.14514213 8.19111643 27.06331692 -36.71233922
|
||
38 0.00000000 -4.88891998 -3.27046406 33.44086595 -43.25696175
|
||
39 0.00000000 -0.38549718 0.20918422 17.01077525 -16.41074353
|
||
40 -0.02088856 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.34691722 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 -17.78985265 9.22251484 0.79821140 -1.09082657
|
||
43 -0.10675725 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 1.77302444 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 90.32001297 -28.89667203 -1.06533037 8.91219661
|
||
46 -0.03188327 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.52951739 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 5.77782802 0.79918247 -0.36203356 3.67069881
|
||
49 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.10332012 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 -0.04159132 0.27002348 -3.71290840 3.79835922
|
||
53 -1.71594058 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 -2.77649826 -2.64504784 -3.30925244 3.35979166
|
||
55 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.09196351 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 -4.67839248 1.97934972 -3.11766036 3.44864281
|
||
59 -1.52732997 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 -20.84479048 4.79422212 -2.02189623 0.13383955
|
||
61 0.01269661 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 -0.09430180 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
|
||
64 0.00567809 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.10216378 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 -0.21086524 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 -12.62604850 4.79777237 0.41573506 -0.60025328
|
||
69 1.69673610 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 -24.63833286 11.85224930 -0.51727684 -1.01248441
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.59182718
|
||
2 0.14275543
|
||
3 0.21057052
|
||
4 0.45929051
|
||
5 0.45929051
|
||
6 0.48594783
|
||
7 0.74706471
|
||
8 0.76372024
|
||
9 0.76372024
|
||
10 1.05240065
|
||
11 1.06931258
|
||
12 1.34302195
|
||
13 1.70155747
|
||
14 1.70155747
|
||
15 1.94040026
|
||
16 1.94040026
|
||
17 2.05274326
|
||
18 2.19104564
|
||
19 2.19104564
|
||
20 2.51577832
|
||
21 2.51577832
|
||
22 2.55104522
|
||
23 2.55104522
|
||
24 2.61723945
|
||
25 2.92670589
|
||
26 3.27180529
|
||
27 3.27180529
|
||
28 3.28751880
|
||
29 3.44461838
|
||
30 4.25787732
|
||
31 4.25787732
|
||
32 4.49939103
|
||
33 4.90198479
|
||
34 4.90198479
|
||
35 5.06474196
|
||
36 5.70501285
|
||
37 5.70501285
|
||
38 6.21323742
|
||
39 6.21323742
|
||
40 6.73500792
|
||
41 6.73500792
|
||
42 7.31477800
|
||
43 7.31477800
|
||
44 7.53554392
|
||
45 7.62874559
|
||
46 7.62874559
|
||
47 7.69674899
|
||
48 7.73078805
|
||
49 7.73078805
|
||
50 7.99991846
|
||
51 7.99991846
|
||
52 8.26806093
|
||
53 8.26806093
|
||
54 8.79489334
|
||
55 9.15614601
|
||
56 9.15614601
|
||
57 9.48835541
|
||
58 9.56295484
|
||
59 9.82733040
|
||
60 9.82733040
|
||
61 9.87666162
|
||
62 9.87666162
|
||
63 10.08345942
|
||
64 12.44747006
|
||
65 12.67934160
|
||
66 12.67934160
|
||
67 12.87667184
|
||
68 16.13093252
|
||
69 25.55922573
|
||
70 25.91061263
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.59182718
|
||
2 0.14275543
|
||
3 0.21057052
|
||
4 0.45929051
|
||
5 0.45929051
|
||
6 0.48594783
|
||
7 0.74706471
|
||
8 0.76372024
|
||
9 0.76372024
|
||
10 1.05240065
|
||
11 1.06931258
|
||
12 1.34302195
|
||
13 1.70155747
|
||
14 1.70155747
|
||
15 1.94040026
|
||
16 1.94040026
|
||
17 2.05274326
|
||
18 2.19104564
|
||
19 2.19104564
|
||
20 2.51577832
|
||
21 2.51577832
|
||
22 2.55104522
|
||
23 2.55104522
|
||
24 2.61723945
|
||
25 2.92670589
|
||
26 3.27180529
|
||
27 3.27180529
|
||
28 3.28751880
|
||
29 3.44461838
|
||
30 4.25787732
|
||
31 4.25787732
|
||
32 4.49939103
|
||
33 4.90198479
|
||
34 4.90198479
|
||
35 5.06474196
|
||
36 5.70501285
|
||
37 5.70501285
|
||
38 6.21323742
|
||
39 6.21323742
|
||
40 6.73500792
|
||
41 6.73500792
|
||
42 7.31477800
|
||
43 7.31477800
|
||
44 7.53554392
|
||
45 7.62874559
|
||
46 7.62874559
|
||
47 7.69674899
|
||
48 7.73078805
|
||
49 7.73078805
|
||
50 7.99991846
|
||
51 7.99991846
|
||
52 8.26806093
|
||
53 8.26806093
|
||
54 8.79489334
|
||
55 9.15614601
|
||
56 9.15614601
|
||
57 9.48835541
|
||
58 9.56295484
|
||
59 9.82733040
|
||
60 9.82733040
|
||
61 9.87666162
|
||
62 9.87666162
|
||
63 10.08345942
|
||
64 12.44747006
|
||
65 12.67934160
|
||
66 12.67934160
|
||
67 12.87667184
|
||
68 16.13093252
|
||
69 25.55922573
|
||
70 25.91061263
|
||
|
||
Total CPU time for UHF = 3.303 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.738 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 | 0.734583 | 19.989011 |
|
||
| 2 | 0.774020 | 21.062169 |
|
||
| 3 | 0.802398 | 21.834354 |
|
||
| 4 | 0.857384 | 23.330597 |
|
||
| 5 | 1.051118 | 28.602369 |
|
||
| 6 | 1.051118 | 28.602369 |
|
||
| 7 | 1.077775 | 29.327752 |
|
||
| 8 | 1.149699 | 31.284904 |
|
||
| 9 | 1.149699 | 31.284904 |
|
||
| 10 | 1.211423 | 32.964500 |
|
||
| 11 | 1.338892 | 36.433104 |
|
||
| 12 | 1.355547 | 36.886324 |
|
||
| 13 | 1.355547 | 36.886324 |
|
||
| 14 | 1.384615 | 37.677289 |
|
||
| 15 | 1.385843 | 37.710697 |
|
||
| 16 | 1.385843 | 37.710697 |
|
||
| 17 | 1.644228 | 44.741718 |
|
||
| 18 | 1.661140 | 45.201915 |
|
||
| 19 | 1.677255 | 45.640431 |
|
||
| 20 | 1.753023 | 47.702188 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -16.104438 -16.104438| -0.408130 -0.408130| 0.953880 0.953880| -16.493745 -16.493745|
|
||
| 2| 3.884573 3.884573| -0.246484 -0.246484| 0.991920 0.991920| 3.640080 3.640080|
|
||
| 3| 5.729916 5.729916| -0.230215 -0.230215| 0.993504 0.993504| 5.501196 5.501196|
|
||
| 4| 12.497931 12.497931| -0.565896 -0.565896| 0.985638 0.985638| 11.940163 11.940163|
|
||
| 5| 12.497931 12.497931| -0.565896 -0.565896| 0.985638 0.985638| 11.940163 11.940163|
|
||
| 6| 13.223314 13.223314| -0.726336 -0.726336| 0.977007 0.977007| 12.513678 12.513678|
|
||
| 7| 20.328666 20.328666| -0.822258 -0.822258| 0.944258 0.944258| 19.552242 19.552242|
|
||
| 8| 20.781886 20.781886| -0.621825 -0.621825| 0.976344 0.976344| 20.174771 20.174771|
|
||
| 9| 20.781886 20.781886| -0.621825 -0.621825| 0.976344 0.976344| 20.174771 20.174771|
|
||
| 10| 28.637280 28.637280| -2.227776 -2.227776| 0.277744 0.277744| 28.018529 28.018529|
|
||
| 11| 29.097478 29.097478| -0.466230 -0.466230| 0.975095 0.975095| 28.642860 28.642860|
|
||
| 12| 36.545489 36.545489| -3.309400 -3.309400| 0.402477 0.402477| 35.213531 35.213531|
|
||
| 13| 46.301737 46.301737| -1.248211 -1.248211| 0.919320 0.919320| 45.154231 45.154231|
|
||
| 14| 46.301737 46.301737| -1.248211 -1.248211| 0.919320 0.919320| 45.154231 45.154231|
|
||
| 15| 52.800981 52.800981| -0.695307 -0.695307| 0.897470 0.897470| 52.176963 52.176963|
|
||
| 16| 52.800981 52.800981| -0.695307 -0.695307| 0.897470 0.897470| 52.176963 52.176963|
|
||
| 17| 55.857989 55.857989| -1.479397 -1.479397| 0.725683 0.725683| 54.784416 54.784416|
|
||
| 18| 59.621389 59.621389| -1.526171 -1.526171| 0.869740 0.869740| 58.294016 58.294016|
|
||
| 19| 59.621389 59.621389| -1.526171 -1.526171| 0.869740 0.869740| 58.294016 58.294016|
|
||
| 20| 68.457815 68.457815| -1.381680 -1.381680| 0.792601 0.792601| 67.362694 67.362694|
|
||
| 21| 68.457815 68.457815| -1.381680 -1.381680| 0.792601 0.792601| 67.362694 67.362694|
|
||
| 22| 69.417476 69.417476| -1.433221 -1.433221| 0.882552 0.882552| 68.152584 68.152584|
|
||
| 23| 69.417476 69.417476| -1.433221 -1.433221| 0.882552 0.882552| 68.152584 68.152584|
|
||
| 24| 71.218713 71.218713| -1.922036 -1.922036| 0.808742 0.808742| 69.664282 69.664282|
|
||
| 25| 79.639724 79.639724| 2.847955 2.847955| 0.263245 0.263245| 80.389433 80.389433|
|
||
| 26| 89.030357 89.030357| -3.440429 -3.440429| 0.200761 0.200761| 88.339652 88.339652|
|
||
| 27| 89.030357 89.030357| -3.440429 -3.440429| 0.200761 0.200761| 88.339652 88.339652|
|
||
| 28| 89.457943 89.457943| -3.850304 -3.850304| 0.172824 0.172824| 88.792517 88.792517|
|
||
| 29| 93.732841 93.732841| 2.096585 2.096585| 0.071962 0.071962| 93.883716 93.883716|
|
||
| 30| 115.862743 115.862743| -1.395153 -1.395153| 0.390110 0.390110| 115.318481 115.318481|
|
||
| 31| 115.862743 115.862743| -1.395153 -1.395153| 0.390110 0.390110| 115.318481 115.318481|
|
||
| 32| 122.434666 122.434666| 1.854710 1.854710| 0.212830 0.212830| 122.829405 122.829405|
|
||
| 33| 133.389800 133.389800| -2.046240 -2.046240| 0.392196 0.392196| 132.587274 132.587274|
|
||
| 34| 133.389800 133.389800| -2.046240 -2.046240| 0.392196 0.392196| 132.587274 132.587274|
|
||
| 35| 137.818648 137.818648| -0.250998 -0.250998| 0.380440 0.380440| 137.723159 137.723159|
|
||
| 36| 155.241307 155.241307| -0.582900 -0.582900| 0.924893 0.924893| 154.702187 154.702187|
|
||
| 37| 155.241307 155.241307| -0.582900 -0.582900| 0.924893 0.924893| 154.702187 154.702187|
|
||
| 38| 169.070802 169.070802| -0.959741 -0.959741| 0.851137 0.851137| 168.253930 168.253930|
|
||
| 39| 169.070802 169.070802| -0.959741 -0.959741| 0.851137 0.851137| 168.253930 168.253930|
|
||
| 40| 183.268900 183.268900| -2.545558 -2.545558| 0.677863 0.677863| 181.543360 181.543360|
|
||
| 41| 183.268900 183.268900| -2.545558 -2.545558| 0.677863 0.677863| 181.543360 181.543360|
|
||
| 42| 199.045248 199.045248| -2.884943 -2.884943| 0.503195 0.503195| 197.593558 197.593558|
|
||
| 43| 199.045248 199.045248| -2.884943 -2.884943| 0.503195 0.503195| 197.593558 197.593558|
|
||
| 44| 205.052594 205.052594| 0.006281 0.006281| 0.463784 0.463784| 205.055508 205.055508|
|
||
| 45| 207.588741 207.588741| -0.331028 -0.331028| 0.714846 0.714846| 207.352107 207.352107|
|
||
| 46| 207.588741 207.588741| -0.331028 -0.331028| 0.714846 0.714846| 207.352107 207.352107|
|
||
| 47| 209.439208 209.439208| -1.810385 -1.810385| 0.714840 0.714840| 208.145072 208.145072|
|
||
| 48| 210.365458 210.365458| -2.160339 -2.160339| 0.756172 0.756172| 208.731871 208.731871|
|
||
| 49| 210.365458 210.365458| -2.160339 -2.160339| 0.756172 0.756172| 208.731871 208.731871|
|
||
| 50| 217.688869 217.688869| -2.285829 -2.285829| 0.450682 0.450682| 216.658687 216.658687|
|
||
| 51| 217.688869 217.688869| -2.285829 -2.285829| 0.450682 0.450682| 216.658687 216.658687|
|
||
| 52| 224.985398 224.985398| -2.706280 -2.706280| 0.577625 0.577625| 223.422183 223.422183|
|
||
| 53| 224.985398 224.985398| -2.706280 -2.706280| 0.577625 0.577625| 223.422183 223.422183|
|
||
| 54| 239.321238 239.321238| -6.205446 -6.205446| 0.087711 0.087711| 238.776950 238.776950|
|
||
| 55| 249.151424 249.151424| 16.880916 16.880916| 0.008824 0.008824| 249.300373 249.300373|
|
||
| 56| 249.151424 249.151424| 16.880916 16.880916| 0.008824 0.008824| 249.300373 249.300373|
|
||
| 57| 258.191302 258.191302| -2.415248 -2.415248| 0.744042 0.744042| 256.394257 256.394257|
|
||
| 58| 260.221256 260.221256| -4.110386 -4.110386| 0.382394 0.382394| 258.649469 258.649469|
|
||
| 59| 267.415281 267.415281| -2.623413 -2.623413| 0.740880 0.740880| 265.471647 265.471647|
|
||
| 60| 267.415281 267.415281| -2.623413 -2.623413| 0.740880 0.740880| 265.471647 265.471647|
|
||
| 61| 268.757652 268.757652| -2.708764 -2.708764| 0.587497 0.587497| 267.166262 267.166262|
|
||
| 62| 268.757652 268.757652| -2.708764 -2.708764| 0.587497 0.587497| 267.166262 267.166262|
|
||
| 63| 274.384907 274.384907| -0.471764 -0.471764| 0.439665 0.439665| 274.177489 274.177489|
|
||
| 64| 338.712913 338.712913| 0.087294 0.087294| 0.693793 0.693793| 338.773477 338.773477|
|
||
| 65| 345.022459 345.022459| 1.155721 1.155721| 0.405697 0.405697| 345.491331 345.491331|
|
||
| 66| 345.022459 345.022459| 1.155721 1.155721| 0.405697 0.405697| 345.491331 345.491331|
|
||
| 67| 350.392088 350.392088| -0.507141 -0.507141| 0.522626 0.522626| 350.127043 350.127043|
|
||
| 68| 438.945032 438.945032| -1.420354 -1.420354| 0.843894 0.843894| 437.746403 437.746403|
|
||
| 69| 695.501958 695.501958| -1.116512 -1.116512| 0.355777 0.355777| 695.104728 695.104728|
|
||
| 70| 705.063682 705.063682| -2.142603 -2.142603| 0.897762 0.897762| 703.140136 703.140136|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -16.493745 eV
|
||
UG0W0 LUMO energy: 3.640080 eV
|
||
UG0W0 HOMO-LUMO gap : 20.133826 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.190962 au
|
||
RPA@UG0W0 correlation energy: -0.057640 au
|
||
GM@UG0W0 total energy : -1.240701 au
|
||
GM@UG0W0 correlation energy: -0.107379 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.392342 | 10.676177 |
|
||
| 2 | 0.501986 | 13.659732 |
|
||
| 3 | 0.508693 | 13.842246 |
|
||
| 4 | 0.590293 | 16.062701 |
|
||
| 5 | 0.622665 | 16.943581 |
|
||
| 6 | 0.622665 | 16.943581 |
|
||
| 7 | 0.699151 | 19.024877 |
|
||
| 8 | 0.742679 | 20.209313 |
|
||
| 9 | 0.742679 | 20.209313 |
|
||
| 10 | 0.825141 | 22.453235 |
|
||
| 11 | 0.957853 | 26.064503 |
|
||
| 12 | 0.981883 | 26.718389 |
|
||
| 13 | 0.981883 | 26.718389 |
|
||
| 14 | 1.007576 | 27.417541 |
|
||
| 15 | 1.016428 | 27.658412 |
|
||
| 16 | 1.016428 | 27.658412 |
|
||
| 17 | 1.221896 | 33.249471 |
|
||
| 18 | 1.323958 | 36.026729 |
|
||
| 19 | 1.334351 | 36.309532 |
|
||
| 20 | 1.341967 | 36.516779 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
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 1.200679 1.441629 0.482452
|
||
3 -0.000000 0.000000 0.000003 0.000000 0.000000
|
||
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 -1.105863 0.449451 -0.000000 1.424940 0.705515
|
||
9 -0.449451 -1.105863 -0.000000 1.424940 0.705515
|
||
10 0.000000 0.000000 0.759456 0.576774 0.317280
|
||
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 -0.022484 0.000506 0.000452
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.676177 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.647770
|
||
1A -> 6A = 0.279070
|
||
1B -> 2B = 0.647770
|
||
1B -> 6B = 0.279070
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 13.659732 eV f = 0.4825 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.705575
|
||
1B -> 2B = -0.705575
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.842246 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.699785
|
||
1B -> 3B = -0.699785
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 16.062701 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.706988
|
||
1B -> 3B = 0.706988
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 16.943581 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.703824
|
||
1B -> 4B = -0.232315
|
||
1B -> 5B = -0.665378
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.943581 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.703824
|
||
1B -> 4B = 0.665378
|
||
1B -> 5B = -0.232315
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 19.024877 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 2A = 0.283482
|
||
1A -> 6A = -0.639721
|
||
1B -> 2B = 0.283482
|
||
1B -> 6B = -0.639721
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 20.209313 eV f = 0.7055 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.702336
|
||
1B -> 4B = -0.619312
|
||
1B -> 5B = 0.341188
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 20.209313 eV f = 0.7055 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5A = -0.702336
|
||
1B -> 4B = -0.341188
|
||
1B -> 5B = -0.619312
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 22.453235 eV f = 0.3173 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.705948
|
||
1B -> 6B = -0.705948
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 26.064503 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.702998
|
||
1B -> 7B = -0.702998
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 26.718389 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.648843
|
||
1A -> 9A = 0.278398
|
||
1B -> 8B = 0.669678
|
||
1B -> 9B = 0.223683
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 26.718389 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.278398
|
||
1A -> 9A = -0.648843
|
||
1B -> 8B = 0.223683
|
||
1B -> 9B = -0.669678
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 27.417541 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.703145
|
||
1B -> 7B = -0.703145
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 27.658412 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.695872
|
||
1A -> 9A = 0.123888
|
||
1B -> 8B = -0.703744
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 27.658412 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.123888
|
||
1A -> 9A = 0.695872
|
||
1B -> 9B = -0.703744
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 33.249471 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = 0.700776
|
||
1B -> 10B = -0.700776
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 36.026729 eV f = 0.0000 <S**2> = 2.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.702838
|
||
1B -> 11B = -0.702838
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 36.309532 eV f = 0.0000 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 10A = -0.703279
|
||
1B -> 10B = -0.703279
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 36.516779 eV f = 0.0005 <S**2> = 0.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.706082
|
||
1B -> 11B = 0.706082
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.211213
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -1.1333218323
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.539 seconds
|
||
|
||
Total CPU time for QuAcK = 20.766 seconds
|
||
|