2623 lines
186 KiB
Plaintext
2623 lines
186 KiB
Plaintext
|
210 significant shell pairs computed in 0.000097 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.760718 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 3.9684248635
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------------------
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Nuclear repulsion energy = 0.2519891479
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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 = 1.129 seconds
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|
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Lowdin orthogonalization
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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|
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.8919413984 | -0.4662014866 | 1.000000 |
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| 2 | -0.9247938169 | -0.4373825548 | 0.037765 |
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| 3 | -0.9426914276 | -0.4548129488 | 0.048078 |
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|
| 4 | -0.9666133604 | -0.4959032364 | 0.050035 |
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| 5 | -0.9871151676 | -0.5413705586 | 0.038891 |
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|
| 6 | -0.9976705300 | -0.5749939195 | 0.023988 |
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|
| 7 | -1.0014533570 | -0.5948219690 | 0.013001 |
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| 8 | -1.0025620165 | -0.6054005072 | 0.006639 |
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| 9 | -1.0028563106 | -0.6108196938 | 0.003307 |
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|
| 10 | -1.0029308410 | -0.6135467781 | 0.001632 |
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|
| 11 | -1.0029492983 | -0.6149068446 | 0.000802 |
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|
| 12 | -1.0029538204 | -0.6155817459 | 0.000394 |
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|
| 13 | -1.0029549225 | -0.6159156585 | 0.000194 |
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|
| 14 | -1.0029551904 | -0.6160805681 | 0.000095 |
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|
| 15 | -1.0029552555 | -0.6161619225 | 0.000047 |
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|
| 16 | -1.0029552713 | -0.6162020296 | 0.000023 |
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|
| 17 | -1.0029552751 | -0.6162217938 | 0.000011 |
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|
| 18 | -1.0029552760 | -0.6162315308 | 0.000006 |
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|
| 19 | -1.0029552763 | -0.6162363270 | 0.000003 |
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||
|
| 20 | -1.0029552763 | -0.6162386892 | 0.000001 |
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||
|
| 21 | -1.0029552763 | -0.6162398526 | 0.000001 |
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||
|
| 22 | -1.0029552763 | -0.6162404255 | 0.000000 |
|
||
|
| 23 | -1.0029552763 | -0.6162407077 | 0.000000 |
|
||
|
| 24 | -1.0029552763 | -0.6162408466 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
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|
One-electron energy: -1.5117920249 au
|
||
|
One-electron a energy: -0.7558960125 au
|
||
|
One-electron b energy: -0.7558960125 au
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||
|
Kinetic energy: 0.9812834492 au
|
||
|
Kinetic a energy: 0.4906417246 au
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||
|
Kinetic b energy: 0.4906417246 au
|
||
|
Potential energy: -2.4930754741 au
|
||
|
Potential a energy: -1.2465377371 au
|
||
|
Potential b energy: -1.2465377371 au
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||
|
-------------------------------------------------
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|
Two-electron energy: 0.2568476007 au
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||
|
Two-electron aa energy: 0.0000000000 au
|
||
|
Two-electron ab energy: 0.2568476007 au
|
||
|
Two-electron bb energy: -0.0000000000 au
|
||
|
Hartree energy: 0.8730884473 au
|
||
|
Hartree aa energy: 0.3081204233 au
|
||
|
Hartree ab energy: 0.2568476007 au
|
||
|
Hartree bb energy: 0.3081204233 au
|
||
|
Exchange energy: -0.6162408466 au
|
||
|
Exchange a energy: -0.3081204233 au
|
||
|
Exchange b energy: -0.3081204233 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.2549444243 au
|
||
|
Nuclear repulsion: 0.2519891479 au
|
||
|
UHF energy: -1.0029552763 au
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO a energy: -13.579798 eV
|
||
|
UHF LUMO a energy: 1.538334 eV
|
||
|
UHF HOMOa-LUMOa gap: 15.118132 eV
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO b energy: -13.579798 eV
|
||
|
UHF LUMO b energy: 1.538334 eV
|
||
|
UHF HOMOb-LUMOb gap : 15.118132 eV
|
||
|
-------------------------------------------------
|
||
|
S (exact) : 1.000000
|
||
|
S : 2.170263
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.927510
|
||
|
-------------------------------------------------
|
||
|
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
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||
|
1 -1.00101867 0.18492049 -0.11130764 -0.10977783 0.00000000
|
||
|
2 0.00636481 0.00721059 -0.24686333 0.04890118 0.00000000
|
||
|
3 0.00583304 0.01208607 2.65434885 -0.31821081 0.00000000
|
||
|
4 0.00162407 0.22295758 -2.18650484 0.71150268 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33433449
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49382906
|
||
|
7 -0.00059535 0.00346127 0.04779098 0.13574202 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 1.20611379
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78149145
|
||
|
10 0.00202908 -0.02138914 -0.16381858 -0.48729486 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67930347
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.00336580
|
||
|
13 -0.00325846 -0.01465018 0.09635157 0.28285171 0.00000000
|
||
|
14 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00034048
|
||
|
17 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00050291
|
||
|
19 -0.00064396 0.00009549 -0.02138011 0.00350926 0.00000000
|
||
|
20 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00321860
|
||
|
23 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00475403
|
||
|
25 -0.00126471 -0.00291366 -0.28750018 0.02313690 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.48715372
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32179292
|
||
|
28 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.21786177
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21754732
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.71955084
|
||
|
33 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32132846
|
||
|
35 -0.00082709 0.00648596 0.06757065 0.19597032 0.00000000
|
||
|
36 -0.07261726 -0.74408616 -0.03159460 0.00625524 0.00000000
|
||
|
37 0.00671951 -0.02113421 -0.01573324 -0.35949262 0.00000000
|
||
|
38 0.02031113 0.77813287 0.29603849 3.00067778 0.00000000
|
||
|
39 0.01195693 -0.95793538 0.26547093 -2.11309990 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.22296346
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.32932838
|
||
|
42 0.00058941 0.00587827 -0.09162829 -0.05369930 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 0.81093888
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.19779800
|
||
|
45 0.00103782 -0.02349515 0.33305760 0.18762864 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.41855041
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.61822025
|
||
|
48 0.00575125 0.01202671 -0.17232112 -0.09078365 0.00000000
|
||
|
49 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079988
|
||
|
52 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118146
|
||
|
54 -0.00032192 -0.00818653 -0.00158467 -0.02196065 0.00000000
|
||
|
55 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00579685
|
||
|
58 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00856224
|
||
|
60 -0.00174115 -0.07984154 -0.04140655 -0.33344249 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.32651204
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.21567989
|
||
|
63 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.14602062
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.14555977
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.48227490
|
||
|
68 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.21499918
|
||
|
70 0.00015798 0.00903171 -0.13287749 -0.07635489 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 0.04128321 0.00000000 0.00000000 0.38998449
|
||
|
2 0.00000000 -0.05720603 0.00000000 0.00000000 0.08927254
|
||
|
3 0.00000000 0.44395381 0.00000000 0.00000000 -0.80753036
|
||
|
4 0.00000000 -0.23886955 0.00000000 0.00000000 0.84130948
|
||
|
5 -0.49382906 0.00000000 -0.38636129 -0.11638081 0.00000000
|
||
|
6 0.33433449 0.00000000 0.11638081 -0.38636129 0.00000000
|
||
|
7 0.00000000 -0.47449354 0.00000000 0.00000000 0.60040227
|
||
|
8 1.78149145 0.00000000 1.39541086 0.42032951 0.00000000
|
||
|
9 -1.20611379 0.00000000 -0.42032951 1.39541086 0.00000000
|
||
|
10 0.00000000 1.69381061 0.00000000 0.00000000 -2.20207942
|
||
|
11 -1.00336580 0.00000000 -0.84800891 -0.25543958 0.00000000
|
||
|
12 0.67930347 0.00000000 0.25543958 -0.84800891 0.00000000
|
||
|
13 0.00000000 -0.97902740 0.00000000 0.00000000 1.55157158
|
||
|
14 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00050291 0.00000000 -0.00298998 -0.00090065 0.00000000
|
||
|
17 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
|
||
|
18 -0.00034048 0.00000000 0.00090065 -0.00298998 0.00000000
|
||
|
19 0.00000000 -0.01094683 0.00000000 0.00000000 0.00472297
|
||
|
20 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00475403 0.00000000 0.01962045 0.00591013 0.00000000
|
||
|
23 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
|
||
|
24 0.00321860 0.00000000 -0.00591013 0.01962045 0.00000000
|
||
|
25 0.00000000 -0.00916368 0.00000000 0.00000000 0.08504300
|
||
|
26 -0.71955084 0.00000000 -0.55897583 -0.16837624 0.00000000
|
||
|
27 0.21786177 0.00000000 0.07530014 -0.24998159 0.00000000
|
||
|
28 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
|
||
|
29 -0.32179292 0.00000000 -0.24998159 -0.07530014 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.32132846 0.00000000 -0.25039185 -0.07542372 0.00000000
|
||
|
32 0.48715372 0.00000000 0.16837624 -0.55897583 0.00000000
|
||
|
33 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
|
||
|
34 0.21754732 0.00000000 0.07542372 -0.25039185 0.00000000
|
||
|
35 0.00000000 -0.68360722 0.00000000 0.00000000 0.86864310
|
||
|
36 0.00000000 0.11177132 0.00000000 0.00000000 -0.25813719
|
||
|
37 0.00000000 -0.12191414 0.00000000 0.00000000 -0.03344367
|
||
|
38 0.00000000 0.79214422 0.00000000 0.00000000 0.50667389
|
||
|
39 0.00000000 -0.35227266 0.00000000 0.00000000 -0.80693253
|
||
|
40 -0.32932838 0.00000000 0.64690162 0.19486149 0.00000000
|
||
|
41 0.22296346 0.00000000 -0.19486149 0.64690162 0.00000000
|
||
|
42 0.00000000 0.41935548 0.00000000 0.00000000 0.71769220
|
||
|
43 1.19779800 0.00000000 -2.35694773 -0.70996630 0.00000000
|
||
|
44 -0.81093888 0.00000000 0.70996630 -2.35694773 0.00000000
|
||
|
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11 12 13 14 15
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39 0.02534827 -0.63720505 -0.11396899 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.23226459 -0.60955090
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42 0.21280193 -0.09512649 -1.30887033 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 -0.87555730 2.29779635
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62 0.00000000 0.00000000 0.00000000 0.40500151 0.15432265
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63 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 0.15432265 -0.40500151
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66 0.00000000 0.00000000 0.00000000 0.15429830 -0.40493759
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68 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.40493759 0.15429830
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70 0.31233905 -0.13817826 -1.91738468 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26465856
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02848593
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.52207527
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49443120
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5 0.44901801 0.72102511 -0.18779782 -0.26454117 0.00000000
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6 0.72102511 -0.44901801 -0.26454117 0.18779782 0.00000000
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9 -2.74440943 1.70907953 0.99572895 -0.70686813 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 6.32129643
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11 0.37746670 0.60612930 -0.14454172 -0.20360852 0.00000000
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12 0.60612930 -0.37746670 -0.20360852 0.14454172 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -1.66775174
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.02531849 0.04065598 -0.06004539 -0.08458286 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.01179220
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20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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26 0.66013424 1.06003179 -0.28189688 -0.39709371 0.00000000
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27 0.47406063 -0.29522101 -0.17758570 0.12606812 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 -1.05101919
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29 0.29522101 0.47406063 -0.12606812 -0.17758570 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.29525612 0.47411702 -0.11937662 -0.16815974 0.00000000
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32 1.06003179 -0.66013424 -0.39709371 0.28189688 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 -1.05101919
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34 0.47411702 -0.29525612 -0.16815974 0.11937662 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 -2.40089122
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36 0.00000000 0.00000000 0.00000000 0.00000000 0.16121369
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02141840
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38 0.00000000 0.00000000 0.00000000 0.00000000 -0.22374836
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.44944134
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40 -1.04080427 -1.67130493 -0.51650481 -0.72757388 0.00000000
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41 -1.67130493 1.04080427 -0.72757388 0.51650481 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 -1.52475507
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43 3.93688118 6.32177358 1.94819310 2.74431986 0.00000000
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44 6.32177358 -3.93688118 2.74431986 -1.94819310 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 5.84450477
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46 -0.74019045 -1.18858463 -0.39396008 -0.55495139 0.00000000
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47 -1.18858463 0.74019045 -0.55495139 0.39396008 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 -1.54535034
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00789548
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.00575197 -0.00923641 0.05881743 0.08285310 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00789548
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53 -0.00923641 0.00575197 0.08285310 -0.05881743 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.01794167
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55 0.00000000 0.00000000 0.00000000 0.00000000 0.09229039
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.03381757 0.05430365 -0.39548118 -0.55709409 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 0.09229039
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59 0.05430365 -0.03381757 -0.55709409 0.39548118 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.14180788
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61 -1.53358765 -2.46260770 -0.76564153 -1.07852002 0.00000000
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62 -1.10131164 0.68584125 -0.48232882 0.34240530 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 -0.98336278
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64 -0.68584125 -1.10131164 -0.34240530 -0.48232882 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 -0.98336278
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69 -1.10565512 0.68854615 -0.47228648 0.33527625 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 -2.24239433
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21 22 23 24 25
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1 0.00000000 0.00000000 0.10580488 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.02415050 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.53208588 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.04622538 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 0.90580829 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -3.45931129 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 0.58464382 0.00000000 0.00000000
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14 -0.11864268 -0.00015807 0.03951629 -0.04589431 -0.00000434
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15 -0.00018253 0.13699676 0.00000000 -0.00000501 0.05299418
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.11864268 0.00015807 0.03951629 0.04589431 0.00000434
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.05177826 0.00000000 0.00000000
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20 0.86708924 0.00115527 -0.15004346 0.34775261 0.00003286
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21 0.00133399 -1.00122841 0.00000000 0.00003794 -0.40155013
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.86708924 -0.00115527 -0.15004346 -0.34775261 -0.00003286
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.60237190 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00061833 0.00000082 0.60370516 -0.00209872 -0.00000020
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000095 -0.00071399 0.00000000 -0.00000023 0.00242339
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00061833 -0.00000082 0.60370516 0.00209872 0.00000020
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 1.32230577 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.17976081 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.04952476 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.68258542 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.17740816 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -1.40984578 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 5.38277089 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -1.02716762 0.00000000 0.00000000
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49 -0.04926277 -0.00006564 0.03879095 0.12032311 0.00001137
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50 -0.00007579 0.05688374 0.00000000 0.00001313 -0.13893716
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.04926277 0.00006564 0.03879095 -0.12032311 -0.00001137
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.04888651 0.00000000 0.00000000
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55 0.34430388 0.00045873 -0.11365147 -0.86993283 -0.00008219
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56 0.00052970 -0.39756788 0.00000000 -0.00009491 1.00451191
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.56611535 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00189209 -0.00000252 -0.92692920 -0.00093375 -0.00000009
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 -0.00000291 0.00218480 0.00000000 -0.00000010 0.00107820
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00189209 0.00000252 -0.92692920 0.00093375 0.00000009
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -2.06387791 0.00000000 0.00000000
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26 27 28 29 30
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2 0.00000000 0.00000000 -0.39922241 0.13019828 0.17692564
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3 0.00000000 0.00000000 0.64323807 6.19713862 -1.62961406
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7 0.00000000 0.00000000 0.80691611 0.21861284 0.11496846
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8 1.26966401 -0.99297102 0.00000000 0.00000000 0.00000000
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9 0.99297102 1.26966401 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -3.01875368 -0.78209790 -0.35878075
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11 -0.34303279 0.26827698 0.00000000 0.00000000 0.00000000
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26 0.00000000 0.00000000 2.81154062 3.65080356 0.00000000
|
||
|
27 0.00000000 0.00000000 1.63268898 -1.25735919 0.00000000
|
||
|
28 0.71503365 -1.24522749 0.00000000 -0.00000000 0.97110748
|
||
|
29 0.00000000 0.00000000 1.25735919 1.63268898 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 1.25889171 1.63467898 0.00000000
|
||
|
32 0.00000000 0.00000000 3.65080356 -2.81154062 0.00000000
|
||
|
33 0.71503365 -1.24522749 0.00000000 -0.00000000 0.97110748
|
||
|
34 0.00000000 0.00000000 1.63467898 -1.25889171 0.00000000
|
||
|
35 1.67403092 -2.80728435 0.00000000 -0.00000000 2.22258051
|
||
|
36 -5.97682509 8.11672228 -0.00000000 0.00000000 10.47921378
|
||
|
37 1.45012212 -1.71746361 0.00000000 -0.00000000 -2.30509725
|
||
|
38 3.84125776 -5.50333346 0.00000000 -0.00000000 -7.03238510
|
||
|
39 1.64196314 -2.05204221 0.00000000 -0.00000000 -2.73879215
|
||
|
40 0.00000000 0.00000000 0.32119466 0.41707333 0.00000000
|
||
|
41 0.00000000 0.00000000 0.41707333 -0.32119466 0.00000000
|
||
|
42 -0.47555905 0.19011974 0.00000000 0.00000000 -0.70428623
|
||
|
43 0.00000000 0.00000000 -2.22726249 -2.89211465 0.00000000
|
||
|
44 0.00000000 -0.00000000 -2.89211465 2.22726249 0.00000000
|
||
|
45 3.22855301 -1.49093583 0.00000000 -0.00000000 4.76818532
|
||
|
46 0.00000000 0.00000000 0.14642608 0.19013520 0.00000000
|
||
|
47 0.00000000 0.00000000 0.19013520 -0.14642608 0.00000000
|
||
|
48 -0.22104781 0.12185776 0.00000000 0.00000000 -0.34173995
|
||
|
49 0.23766000 -0.38767859 0.00000000 0.00000000 -0.41855077
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 -0.00313308 -0.00406832 0.00000000
|
||
|
52 0.23766000 -0.38767859 0.00000000 0.00000000 -0.41855077
|
||
|
53 0.00000000 0.00000000 -0.00406832 0.00313308 0.00000000
|
||
|
54 0.13590029 -0.27153606 0.00000000 0.00000000 -0.45597626
|
||
|
55 -0.39667299 0.58875225 0.00000000 0.00000000 0.69263332
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00769264 0.00998894 0.00000000
|
||
|
58 -0.39667299 0.58875225 0.00000000 0.00000000 0.69263332
|
||
|
59 0.00000000 0.00000000 0.00998894 -0.00769264 0.00000000
|
||
|
60 -0.35018558 0.47454028 0.00000000 0.00000000 0.71826090
|
||
|
61 0.00000000 0.00000000 1.26132180 1.63783446 0.00000000
|
||
|
62 0.00000000 0.00000000 0.73246184 -0.56408026 0.00000000
|
||
|
63 -0.78378200 0.36056544 0.00000000 0.00000000 -1.18611802
|
||
|
64 0.00000000 0.00000000 0.56408026 0.73246184 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.56405472 0.73242868 0.00000000
|
||
|
67 0.00000000 0.00000000 1.63783446 -1.26132180 0.00000000
|
||
|
68 -0.78378200 0.36056544 0.00000000 0.00000000 -1.18611802
|
||
|
69 0.00000000 0.00000000 0.73242868 -0.56405472 0.00000000
|
||
|
70 -1.82936771 0.88188058 0.00000000 0.00000000 -2.69603606
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.00000000 -1.99775682 -54.06465394 -54.96585963
|
||
|
2 0.00000000 0.00000000 0.36544300 26.23833949 26.50318841
|
||
|
3 0.00000000 0.00000000 1.24716785 31.80463119 32.69191336
|
||
|
4 0.00000000 0.00000000 0.67644614 15.27305136 15.29932374
|
||
|
5 0.32875860 -0.55823028 0.00000000 0.00000000 0.00000000
|
||
|
6 0.55823028 0.32875860 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 1.24190178 -0.04677904 0.13989063
|
||
|
8 -2.06604357 3.50813052 0.00000000 0.00000000 0.00000000
|
||
|
9 -3.50813052 -2.06604357 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.00045646 0.18231786 -0.53321075
|
||
|
11 0.17333012 -0.29431358 0.00000000 0.00000000 0.00000000
|
||
|
12 0.29431358 0.17333012 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.66353623 -0.04042468 0.13528800
|
||
|
14 0.00000000 0.00000000 0.08441781 -3.50271121 -3.53812051
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00712468 0.01209767 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.08441781 -3.50271121 -3.53812051
|
||
|
18 -0.01209767 -0.00712468 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.23044287 -3.53714134 -3.52890585
|
||
|
20 0.00000000 0.00000000 -0.08422226 -3.27259454 -3.38258433
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.01052827 -0.01787694 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 -0.08422226 -3.27259454 -3.38258433
|
||
|
24 0.01787694 0.01052827 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 -0.18225207 -3.25570973 -3.34516221
|
||
|
26 1.14336532 -1.94142797 0.00000000 0.00000000 0.00000000
|
||
|
27 0.86823298 0.51132851 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 1.73683444 -0.06735860 0.13369349
|
||
|
29 0.51132851 -0.86823298 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.51285481 -0.87082462 0.00000000 0.00000000 0.00000000
|
||
|
32 1.94142797 1.14336532 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 1.73683444 -0.06735860 0.13369349
|
||
|
34 0.87082462 0.51285481 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 3.74632973 -0.08312323 0.24408936
|
||
|
36 0.00000000 0.00000000 2.27379628 -53.31359733 55.69804646
|
||
|
37 0.00000000 0.00000000 -0.43313722 25.87562975 -26.85782024
|
||
|
38 0.00000000 0.00000000 -1.41671731 31.35724832 -33.12195099
|
||
|
39 0.00000000 0.00000000 -0.75290731 15.06412286 -15.50629583
|
||
|
40 -0.64913721 1.10223139 0.00000000 0.00000000 0.00000000
|
||
|
41 -1.10223139 -0.64913721 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 1.36460127 0.04882026 0.13919359
|
||
|
43 4.24027291 -7.19995990 0.00000000 0.00000000 0.00000000
|
||
|
44 7.19995990 4.24027291 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 -7.87261598 -0.19017766 -0.53057677
|
||
|
46 -0.32755014 0.55617832 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.55617832 -0.32755014 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.72710172 0.04229362 0.13471267
|
||
|
49 0.00000000 0.00000000 -0.09790809 -3.45417811 3.58532456
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00736358 0.01250331 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 -0.09790809 -3.45417811 3.58532456
|
||
|
53 -0.01250331 -0.00736358 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 -0.23020026 -3.48880658 3.57656271
|
||
|
55 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00854026 -0.01450131 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
|
||
|
59 0.01450131 0.00854026 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 0.19061537 -3.20960532 3.38892530
|
||
|
61 -2.36728554 4.01963772 0.00000000 0.00000000 0.00000000
|
||
|
62 -1.79763664 -1.05868228 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
|
||
|
64 -1.05868228 1.79763664 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -1.06064910 1.80097628 0.00000000 0.00000000 0.00000000
|
||
|
67 -4.01963772 -2.36728554 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
|
||
|
69 -1.80097628 -1.06064910 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 4.24199493 0.08673751 0.24288402
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 0.07261726 -0.74408616 0.03159460 0.00625524 0.00000000
|
||
|
2 -0.00671951 -0.02113421 0.01573324 -0.35949262 0.00000000
|
||
|
3 -0.02031113 0.77813287 -0.29603849 3.00067778 0.00000000
|
||
|
4 -0.01195693 -0.95793538 -0.26547093 -2.11309990 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.33394248
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 0.21599146
|
||
|
7 0.00058941 -0.00587827 -0.09162829 0.05369930 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.21457990
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.78558106
|
||
|
10 0.00103782 0.02349515 0.33305760 -0.18762864 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.62688191
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 0.40546246
|
||
|
13 0.00575125 -0.01202671 -0.17232112 0.09078365 0.00000000
|
||
|
14 0.00034887 -0.00889082 0.00483735 -0.02596368 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119801
|
||
|
17 0.00034887 -0.00889082 0.00483735 -0.02596368 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00077487
|
||
|
19 0.00032192 -0.00818653 0.00158467 -0.02196065 0.00000000
|
||
|
20 0.00027517 -0.07693339 0.03022925 -0.31583758 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00868220
|
||
|
23 0.00027517 -0.07693339 0.03022925 -0.31583758 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00561558
|
||
|
25 0.00174115 -0.07984154 0.04140655 -0.33344249 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.48903187
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 0.14145460
|
||
|
28 0.00004712 -0.00389000 -0.06314662 0.03589484 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.21870170
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.21801146
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 0.31630210
|
||
|
33 0.00004712 -0.00389000 -0.06314662 0.03589484 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 0.14100815
|
||
|
35 0.00015798 -0.00903171 -0.13287749 0.07635489 0.00000000
|
||
|
36 1.00101867 0.18492049 0.11130764 -0.10977783 0.00000000
|
||
|
37 -0.00636481 0.00721059 0.24686333 0.04890118 0.00000000
|
||
|
38 -0.00583304 0.01208607 -2.65434885 -0.31821081 0.00000000
|
||
|
39 -0.00162407 0.22295758 2.18650484 0.71150268 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.50074791
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 0.32387995
|
||
|
42 -0.00059535 -0.00346127 0.04779098 -0.13574202 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.80645125
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.16839895
|
||
|
45 0.00202908 0.02138914 -0.16381858 0.48729486 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.01742358
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 0.65806185
|
||
|
48 -0.00325846 0.01465018 0.09635157 -0.28285171 0.00000000
|
||
|
49 0.00078285 -0.00049542 0.02492912 0.00011009 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00050996
|
||
|
52 0.00078285 -0.00049542 0.02492912 0.00011009 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00032984
|
||
|
54 0.00064396 0.00009549 0.02138011 0.00350926 0.00000000
|
||
|
55 0.00039804 0.00114613 0.27319701 0.03217555 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00482064
|
||
|
58 0.00039804 0.00114613 0.27319701 0.03217555 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00311795
|
||
|
60 0.00126471 -0.00291366 0.28750018 0.02313690 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.72963219
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 0.21104929
|
||
|
63 -0.00030843 -0.00377231 0.03201706 -0.09161059 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.32630144
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.32583047
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 0.47192056
|
||
|
68 -0.00030843 -0.00377231 0.03201706 -0.09161059 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 0.21074468
|
||
|
70 -0.00082709 -0.00648596 0.06757065 -0.19597032 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.11177132 0.00000000 0.00000000 -0.25813719
|
||
|
2 0.00000000 0.12191414 0.00000000 0.00000000 -0.03344367
|
||
|
3 0.00000000 -0.79214422 0.00000000 0.00000000 0.50667389
|
||
|
4 0.00000000 0.35227266 0.00000000 0.00000000 -0.80693253
|
||
|
5 0.21599146 0.00000000 -0.61960203 0.26934370 0.00000000
|
||
|
6 -0.33394248 0.00000000 0.26934370 0.61960203 0.00000000
|
||
|
7 0.00000000 0.41935548 0.00000000 0.00000000 -0.71769220
|
||
|
8 -0.78558106 0.00000000 2.25748330 -0.98133782 0.00000000
|
||
|
9 1.21457990 0.00000000 -0.98133782 -2.25748330 0.00000000
|
||
|
10 0.00000000 -1.50806507 0.00000000 0.00000000 2.64213929
|
||
|
11 0.40546246 0.00000000 -1.24895199 0.54292487 0.00000000
|
||
|
12 -0.62688191 0.00000000 0.54292487 1.24895199 0.00000000
|
||
|
13 0.00000000 0.78364523 0.00000000 0.00000000 -1.72741682
|
||
|
14 0.00000000 0.00221564 0.00000000 0.00000000 -0.00481275
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00077487 0.00000000 -0.00185904 0.00080813 0.00000000
|
||
|
17 0.00000000 0.00221564 0.00000000 0.00000000 -0.00481275
|
||
|
18 0.00119801 0.00000000 0.00080813 0.00185904 0.00000000
|
||
|
19 0.00000000 0.01330739 0.00000000 0.00000000 -0.00346247
|
||
|
20 0.00000000 0.09927952 0.00000000 0.00000000 -0.05237558
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00561558 0.00000000 0.01137043 -0.00494278 0.00000000
|
||
|
23 0.00000000 0.09927952 0.00000000 0.00000000 -0.05237558
|
||
|
24 -0.00868220 0.00000000 -0.00494278 -0.01137043 0.00000000
|
||
|
25 0.00000000 0.04885501 0.00000000 0.00000000 -0.04414940
|
||
|
26 0.31630210 0.00000000 -0.90144376 0.39186153 0.00000000
|
||
|
27 -0.21870170 0.00000000 0.17524580 0.40313790 0.00000000
|
||
|
28 0.00000000 0.27735635 0.00000000 0.00000000 -0.45767295
|
||
|
29 0.14145460 0.00000000 -0.40313790 0.17524580 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.14100815 0.00000000 -0.40348439 0.17539642 0.00000000
|
||
|
32 -0.48903187 0.00000000 0.39186153 0.90144376 0.00000000
|
||
|
33 0.00000000 0.27735635 0.00000000 0.00000000 -0.45767295
|
||
|
34 -0.21801146 0.00000000 0.17539642 0.40348439 0.00000000
|
||
|
35 0.00000000 0.60570600 0.00000000 0.00000000 -1.03992762
|
||
|
36 0.00000000 -0.04128321 0.00000000 0.00000000 0.38998449
|
||
|
37 0.00000000 0.05720603 0.00000000 0.00000000 0.08927254
|
||
|
38 0.00000000 -0.44395381 0.00000000 0.00000000 -0.80753036
|
||
|
39 0.00000000 0.23886955 0.00000000 0.00000000 0.84130948
|
||
|
40 0.32387995 0.00000000 0.37005664 -0.16086523 0.00000000
|
||
|
41 -0.50074791 0.00000000 -0.16086523 -0.37005664 0.00000000
|
||
|
42 0.00000000 -0.47449354 0.00000000 0.00000000 -0.60040227
|
||
|
43 -1.16839895 0.00000000 -1.33652379 0.58099271 0.00000000
|
||
|
44 1.80645125 0.00000000 0.58099271 1.33652379 0.00000000
|
||
|
45 0.00000000 1.69381061 0.00000000 0.00000000 2.20207942
|
||
|
46 0.65806185 0.00000000 0.81222249 -0.35307666 0.00000000
|
||
|
47 -1.01742358 0.00000000 -0.35307666 -0.81222249 0.00000000
|
||
|
48 0.00000000 -0.97902740 0.00000000 0.00000000 -1.55157158
|
||
|
49 0.00000000 0.00012290 0.00000000 0.00000000 0.00789787
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00032984 0.00000000 -0.00286381 0.00124491 0.00000000
|
||
|
52 0.00000000 0.00012290 0.00000000 0.00000000 0.00789787
|
||
|
53 -0.00050996 0.00000000 0.00124491 0.00286381 0.00000000
|
||
|
54 0.00000000 0.01094683 0.00000000 0.00000000 0.00472297
|
||
|
55 0.00000000 0.06070253 0.00000000 0.00000000 0.09147892
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00311795 0.00000000 0.01879246 -0.00816916 0.00000000
|
||
|
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11 12 13 14 15
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29 0.00000000 0.00000000 0.00000000 -0.14643465 0.40791985
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 0.00000000 0.00000000 0.00000000 -0.14641153 0.40785546
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32 0.00000000 0.00000000 0.00000000 -0.91213651 -0.32743782
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43 0.00000000 0.00000000 0.00000000 2.61342493 -7.28016173
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49 0.05721650 -0.01689373 0.05538926 0.00000000 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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53 0.00000000 0.00000000 0.00000000 -0.01555240 -0.00558298
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54 0.05432439 -0.01516418 -0.06954917 0.00000000 0.00000000
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55 0.91252279 -0.32388499 -0.10398281 0.00000000 0.00000000
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 0.91252279 -0.32388499 -0.10398281 0.00000000 0.00000000
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59 0.00000000 0.00000000 0.00000000 0.10756845 0.03861481
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63 -0.00798045 -0.14500601 1.04583409 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 -0.45470485 1.26666154
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 0.00000000 -0.45525733 1.26820058
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70 -0.01767104 -0.34594385 2.27479009 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.16121369
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.02141840
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.44944134
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7 0.00000000 0.00000000 0.00000000 0.00000000 1.52475507
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8 2.28658065 -7.08769381 -2.29211266 -2.46433914 0.00000000
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9 7.08769381 2.28658065 -2.46433914 2.29211266 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -5.84450477
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12 -1.33258868 -0.42991015 0.49833419 -0.46350687 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 1.54535034
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14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00789548
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.00334080 -0.01035545 0.06920062 0.07440027 0.00000000
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17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00789548
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19 0.00000000 0.00000000 0.00000000 0.00000000 0.01794167
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20 0.00000000 0.00000000 0.00000000 0.00000000 0.09229039
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 0.00000000 0.00000000 0.98336278
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29 -0.39834358 1.23474206 0.40285100 0.43312072 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.39991461 1.23961177 0.39446343 0.42410292 0.00000000
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32 -2.76096717 -0.89072331 0.96848736 -0.90080221 0.00000000
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33 0.00000000 0.00000000 0.00000000 0.00000000 0.98336278
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34 -1.23961177 -0.39991461 0.42410292 -0.39446343 0.00000000
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35 0.00000000 0.00000000 0.00000000 0.00000000 2.24239433
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.26465856
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.02848593
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38 0.00000000 0.00000000 0.00000000 0.00000000 0.52207527
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39 0.00000000 0.00000000 0.00000000 0.00000000 -0.49443120
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40 0.26079423 -0.80838157 0.22095025 0.23755218 0.00000000
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41 0.80838157 0.26079423 0.23755218 -0.22095025 0.00000000
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42 0.00000000 0.00000000 0.00000000 0.00000000 1.63194594
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43 -0.99265079 3.07691086 -0.83165339 -0.89414279 0.00000000
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44 -3.07691086 -0.99265079 -0.89414279 0.83165339 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -6.32129643
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46 0.21923650 -0.67956545 0.17005804 0.18283599 0.00000000
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47 0.67956545 0.21923650 0.18283599 -0.17005804 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 1.66775174
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49 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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51 -0.01470524 0.04558169 -0.07064535 -0.07595356 0.00000000
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52 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
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53 -0.04558169 -0.01470524 -0.07595356 0.07064535 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 0.01179220
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55 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
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56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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57 0.10511758 -0.32583203 0.49001815 0.52683750 0.00000000
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58 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
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59 0.32583203 0.10511758 0.52683750 -0.49001815 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.15986416
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61 0.38341269 -1.18846091 0.33166087 0.35658145 0.00000000
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62 0.53149588 0.17146737 0.15946807 -0.14832325 0.00000000
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63 0.00000000 0.00000000 0.00000000 0.00000000 1.05101919
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64 0.17146737 -0.53149588 0.14832325 0.15946807 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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66 0.17148776 -0.53155910 0.14045049 0.15100376 0.00000000
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67 1.18846091 0.38341269 0.35658145 -0.33166087 0.00000000
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68 0.00000000 0.00000000 0.00000000 0.00000000 1.05101919
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69 0.53155910 0.17148776 0.15100376 -0.14045049 0.00000000
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70 0.00000000 0.00000000 0.00000000 0.00000000 2.40089122
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21 22 23 24 25
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1 0.00000000 0.00000000 0.17976081 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.04952476 0.00000000 0.00000000
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3 0.00000000 0.00000000 -0.68258542 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.17740816 0.00000000 0.00000000
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5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.40984578 0.00000000 0.00000000
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8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -5.38277089 0.00000000 0.00000000
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11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 1.02716762 0.00000000 0.00000000
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14 -0.04926280 -0.00002456 0.03879095 -0.12032304 0.00012854
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15 -0.00002836 0.05688379 0.00000000 -0.00014842 -0.13893708
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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17 0.04926280 0.00002456 0.03879095 0.12032304 -0.00012854
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18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.04888651 0.00000000 0.00000000
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20 0.34430415 0.00017164 -0.11365147 0.86993234 -0.00092931
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21 0.00019819 -0.39756818 0.00000000 0.00107307 1.00451134
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22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 -0.34430415 -0.00017164 -0.11365147 -0.86993234 0.00092931
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24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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25 0.00000000 0.00000000 0.56611535 0.00000000 0.00000000
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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28 0.00189209 0.00000094 0.92692920 -0.00093375 0.00000100
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29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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30 0.00000109 -0.00218480 0.00000000 -0.00000115 -0.00107820
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31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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33 -0.00189209 -0.00000094 0.92692920 0.00093375 -0.00000100
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34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 2.06387791 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.10580488 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.02415050 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.53208588 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.04622538 0.00000000 0.00000000
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40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -0.90580829 0.00000000 0.00000000
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43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 3.45931129 0.00000000 0.00000000
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46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.58464382 0.00000000 0.00000000
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49 -0.11864277 -0.00005914 0.03951629 0.04589428 -0.00004903
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50 -0.00006829 0.13699687 0.00000000 0.00005661 0.05299415
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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52 0.11864277 0.00005914 0.03951629 -0.04589428 0.00004903
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53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.05177826 0.00000000 0.00000000
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55 0.86708990 0.00043225 -0.15004346 -0.34775242 0.00037149
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56 0.00049912 -1.00122918 0.00000000 -0.00042896 -0.40154990
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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58 -0.86708990 -0.00043225 -0.15004346 0.34775242 -0.00037149
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59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.60237190 0.00000000 0.00000000
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61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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63 -0.00061833 -0.00000031 -0.60370516 -0.00209872 0.00000224
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64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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65 -0.00000036 0.00071399 0.00000000 -0.00000259 -0.00242339
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66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00061833 0.00000031 -0.60370516 0.00209872 -0.00000224
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -1.32230577 0.00000000 0.00000000
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26 27 28 29 30
|
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1 0.00000000 0.00000000 -0.17634096 0.57118118 1.72606805
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2 0.00000000 0.00000000 -0.40223651 -0.24641804 -0.11685245
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3 0.00000000 0.00000000 0.81127606 -1.13785078 -6.17623237
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7 0.00000000 0.00000000 0.83251916 -0.16515348 -0.13047142
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8 1.55826694 0.70758575 0.00000000 0.00000000 0.00000000
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9 0.70758575 -1.55826694 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -3.11967241 0.54310555 0.48415071
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13 0.00000000 0.00000000 1.28969671 0.09889721 -0.23148523
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14 0.00000000 0.00000000 0.05084378 0.04351852 0.11066058
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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16 0.09419991 0.04277477 0.00000000 0.00000000 0.00000000
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17 0.00000000 0.00000000 0.05084378 0.04351852 0.11066058
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18 0.04277477 -0.09419991 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.08801037 0.01768321 0.13255560
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20 0.00000000 0.00000000 -0.50566416 0.34735804 1.97050547
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21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 0.00000000 -0.50566416 0.34735804 1.97050547
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24 -0.33802583 0.74441080 0.00000000 0.00000000 0.00000000
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|
38 -7.74850524 -5.86616752 0.00000000 0.00000000 -1.03271587
|
||
|
39 -3.10727190 -2.14985544 0.00000000 0.00000000 -0.48557154
|
||
|
40 0.00000000 -0.00000000 0.57277334 -1.10245399 0.00000000
|
||
|
41 0.00000000 0.00000000 1.10245399 0.57277334 0.00000000
|
||
|
42 0.44473292 -0.77663087 0.00000000 0.00000000 -0.57901830
|
||
|
43 0.00000000 0.00000000 -3.78910005 7.29312663 0.00000000
|
||
|
44 0.00000000 -0.00000000 -7.29312663 -3.78910005 0.00000000
|
||
|
45 -2.96025658 5.02554837 -0.00000000 -0.00000000 3.91739960
|
||
|
46 0.00000000 0.00000000 0.27828249 -0.53562836 0.00000000
|
||
|
47 0.00000000 0.00000000 0.53562836 0.27828249 0.00000000
|
||
|
48 0.22465036 -0.36004786 0.00000000 0.00000000 -0.30774382
|
||
|
49 -0.49393863 -0.37134857 0.00000000 0.00000000 -0.01884967
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00261438 -0.00503206 0.00000000
|
||
|
52 -0.49393863 -0.37134857 0.00000000 0.00000000 -0.01884967
|
||
|
53 0.00000000 0.00000000 0.00503206 0.00261438 0.00000000
|
||
|
54 -0.38213077 -0.37851282 0.00000000 0.00000000 -0.08547623
|
||
|
55 0.80093001 0.59871073 0.00000000 -0.00000000 0.07694083
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 -0.00064489 0.00124126 0.00000000
|
||
|
58 0.80093001 0.59871073 0.00000000 -0.00000000 0.07694083
|
||
|
59 0.00000000 0.00000000 -0.00124126 -0.00064489 0.00000000
|
||
|
60 0.72689160 0.57694339 0.00000000 -0.00000000 0.15420999
|
||
|
61 0.00000000 -0.00000000 2.12441863 -4.08900632 0.00000000
|
||
|
62 0.00000000 0.00000000 1.82865922 0.95006889 0.00000000
|
||
|
63 0.71503365 -1.24522749 0.00000000 0.00000000 -0.97110748
|
||
|
64 0.00000000 -0.00000000 0.95006889 -1.82865922 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 -0.00000000 0.95122688 -1.83088807 0.00000000
|
||
|
67 0.00000000 0.00000000 4.08900632 2.12441863 0.00000000
|
||
|
68 0.71503365 -1.24522749 0.00000000 0.00000000 -0.97110748
|
||
|
69 0.00000000 0.00000000 1.83088807 0.95122688 0.00000000
|
||
|
70 1.67403092 -2.80728435 0.00000000 0.00000000 -2.22258051
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 -0.00000000 -2.27379628 -53.31359733 -55.69804646
|
||
|
2 0.00000000 0.00000000 0.43313722 25.87562975 26.85782024
|
||
|
3 0.00000000 0.00000000 1.41671731 31.35724832 33.12195099
|
||
|
4 0.00000000 0.00000000 0.75290731 15.06412286 15.50629583
|
||
|
5 1.27770294 -0.06138697 0.00000000 0.00000000 0.00000000
|
||
|
6 0.06138697 1.27770294 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 1.36460127 -0.04882026 0.13919359
|
||
|
8 -8.34616942 0.40098995 0.00000000 0.00000000 0.00000000
|
||
|
9 -0.40098995 -8.34616942 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -7.87261598 0.19017766 -0.53057677
|
||
|
11 0.64472004 -0.03097544 0.00000000 0.00000000 0.00000000
|
||
|
12 0.03097544 0.64472004 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.72710172 -0.04229362 0.13471267
|
||
|
14 0.00000000 0.00000000 0.09790809 -3.45417811 -3.58532456
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.01449380 0.00069635 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.09790809 -3.45417811 -3.58532456
|
||
|
18 -0.00069635 -0.01449380 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.23020026 -3.48880658 -3.57656271
|
||
|
20 0.00000000 0.00000000 -0.10359824 -3.22605995 -3.42656270
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.01680987 -0.00080763 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 -0.10359824 -3.22605995 -3.42656270
|
||
|
24 0.00080763 0.01680987 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 -0.19061537 -3.20960532 -3.38892530
|
||
|
26 4.65955059 -0.22386712 0.00000000 0.00000000 0.00000000
|
||
|
27 0.10011642 2.08381437 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 1.95265208 -0.06933725 0.13276026
|
||
|
29 2.08381437 -0.10011642 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 2.08768568 -0.10030242 0.00000000 0.00000000 0.00000000
|
||
|
32 0.22386712 4.65955059 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 1.95265208 -0.06933725 0.13276026
|
||
|
34 0.10030242 2.08768568 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 4.24199493 -0.08673751 0.24288402
|
||
|
36 0.00000000 0.00000000 1.99775682 -54.06465394 54.96585963
|
||
|
37 0.00000000 0.00000000 -0.36544300 26.23833949 -26.50318840
|
||
|
38 0.00000000 0.00000000 -1.24716785 31.80463119 -32.69191336
|
||
|
39 0.00000000 0.00000000 -0.67644614 15.27305136 -15.29932374
|
||
|
40 -0.64709867 0.03108972 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.03108972 -0.64709867 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 1.24190178 0.04677904 0.13989063
|
||
|
43 4.06661316 -0.19537957 0.00000000 0.00000000 0.00000000
|
||
|
44 0.19537957 4.06661316 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 -7.00045646 -0.18231786 -0.53321075
|
||
|
46 -0.34116732 0.01639131 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.01639131 -0.34116732 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.66353623 0.04042468 0.13528800
|
||
|
49 0.00000000 0.00000000 -0.08441781 -3.50271121 3.53812051
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.01402358 0.00067376 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 -0.08441781 -3.50271121 3.53812051
|
||
|
53 -0.00067376 -0.01402358 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 -0.23044287 -3.53714134 3.52890585
|
||
|
55 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.02072289 -0.00099563 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.08422226 -3.27259454 3.38258433
|
||
|
59 0.00099563 0.02072289 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 0.18225207 -3.25570973 3.34516221
|
||
|
61 -2.25049680 0.10812464 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.04835481 -1.00645277 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349
|
||
|
64 -1.00645277 0.04835481 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -1.00945698 0.04849915 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.10812464 -2.25049680 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349
|
||
|
69 -0.04849915 -1.00945698 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 3.74632973 0.08312323 0.24408936
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49904838
|
||
|
2 0.05653272
|
||
|
3 0.25070468
|
||
|
4 0.34951211
|
||
|
5 0.44465187
|
||
|
6 0.44465187
|
||
|
7 0.49376744
|
||
|
8 0.59363020
|
||
|
9 0.59363020
|
||
|
10 0.82803714
|
||
|
11 1.13750316
|
||
|
12 1.24199033
|
||
|
13 1.72271084
|
||
|
14 1.82021619
|
||
|
15 1.82021619
|
||
|
16 1.89527665
|
||
|
17 1.89527665
|
||
|
18 1.97625709
|
||
|
19 1.97625709
|
||
|
20 1.99479240
|
||
|
21 2.05983394
|
||
|
22 2.05983394
|
||
|
23 2.11588567
|
||
|
24 2.11971041
|
||
|
25 2.11971041
|
||
|
26 2.29495026
|
||
|
27 2.29495026
|
||
|
28 2.82368368
|
||
|
29 3.07355393
|
||
|
30 3.15292652
|
||
|
31 4.32281551
|
||
|
32 4.42089784
|
||
|
33 4.42089784
|
||
|
34 4.51203719
|
||
|
35 4.51203719
|
||
|
36 4.79097221
|
||
|
37 6.03807648
|
||
|
38 6.03807648
|
||
|
39 6.04048740
|
||
|
40 6.05320677
|
||
|
41 6.05320677
|
||
|
42 6.05399904
|
||
|
43 6.05399904
|
||
|
44 6.08490368
|
||
|
45 6.08490368
|
||
|
46 6.08549238
|
||
|
47 6.08549238
|
||
|
48 6.11384598
|
||
|
49 6.11384598
|
||
|
50 6.23163888
|
||
|
51 8.05665833
|
||
|
52 8.05665833
|
||
|
53 8.08647766
|
||
|
54 8.11526103
|
||
|
55 8.11526103
|
||
|
56 8.16652824
|
||
|
57 8.16652824
|
||
|
58 8.28098646
|
||
|
59 8.28098646
|
||
|
60 8.73349349
|
||
|
61 9.61927801
|
||
|
62 9.69196252
|
||
|
63 9.69285626
|
||
|
64 9.69285626
|
||
|
65 9.74151394
|
||
|
66 9.75797747
|
||
|
67 9.75797747
|
||
|
68 9.95771874
|
||
|
69 22.20533153
|
||
|
70 23.04844464
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49904838
|
||
|
2 0.05653272
|
||
|
3 0.25070468
|
||
|
4 0.34951211
|
||
|
5 0.44465187
|
||
|
6 0.44465187
|
||
|
7 0.49376744
|
||
|
8 0.59363020
|
||
|
9 0.59363020
|
||
|
10 0.82803714
|
||
|
11 1.13750316
|
||
|
12 1.24199033
|
||
|
13 1.72271084
|
||
|
14 1.82021619
|
||
|
15 1.82021619
|
||
|
16 1.89527665
|
||
|
17 1.89527665
|
||
|
18 1.97625709
|
||
|
19 1.97625709
|
||
|
20 1.99479240
|
||
|
21 2.05983394
|
||
|
22 2.05983394
|
||
|
23 2.11588567
|
||
|
24 2.11971041
|
||
|
25 2.11971041
|
||
|
26 2.29495026
|
||
|
27 2.29495026
|
||
|
28 2.82368368
|
||
|
29 3.07355393
|
||
|
30 3.15292652
|
||
|
31 4.32281551
|
||
|
32 4.42089784
|
||
|
33 4.42089784
|
||
|
34 4.51203719
|
||
|
35 4.51203719
|
||
|
36 4.79097221
|
||
|
37 6.03807648
|
||
|
38 6.03807648
|
||
|
39 6.04048740
|
||
|
40 6.05320677
|
||
|
41 6.05320677
|
||
|
42 6.05399904
|
||
|
43 6.05399904
|
||
|
44 6.08490368
|
||
|
45 6.08490368
|
||
|
46 6.08549238
|
||
|
47 6.08549238
|
||
|
48 6.11384598
|
||
|
49 6.11384598
|
||
|
50 6.23163888
|
||
|
51 8.05665833
|
||
|
52 8.05665833
|
||
|
53 8.08647766
|
||
|
54 8.11526103
|
||
|
55 8.11526103
|
||
|
56 8.16652824
|
||
|
57 8.16652824
|
||
|
58 8.28098646
|
||
|
59 8.28098646
|
||
|
60 8.73349349
|
||
|
61 9.61927801
|
||
|
62 9.69196252
|
||
|
63 9.69285626
|
||
|
64 9.69285626
|
||
|
65 9.74151394
|
||
|
66 9.75797747
|
||
|
67 9.75797747
|
||
|
68 9.95771874
|
||
|
69 22.20533153
|
||
|
70 23.04844464
|
||
|
|
||
|
Total CPU time for UHF = 1.919 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 14.728 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.314174 | 8.549102 |
|
||
|
| 2 | 0.333049 | 9.062715 |
|
||
|
| 3 | 0.461123 | 12.547801 |
|
||
|
| 4 | 0.478873 | 13.030793 |
|
||
|
| 5 | 0.570020 | 15.511033 |
|
||
|
| 6 | 0.570020 | 15.511033 |
|
||
|
| 7 | 0.605289 | 16.470753 |
|
||
|
| 8 | 0.605289 | 16.470753 |
|
||
|
| 9 | 0.628643 | 17.106245 |
|
||
|
| 10 | 0.635650 | 17.296918 |
|
||
|
| 11 | 0.662697 | 18.032902 |
|
||
|
| 12 | 0.683994 | 18.612431 |
|
||
|
| 13 | 0.834172 | 22.698967 |
|
||
|
| 14 | 0.834172 | 22.698967 |
|
||
|
| 15 | 0.842657 | 22.929866 |
|
||
|
| 16 | 0.842657 | 22.929866 |
|
||
|
| 17 | 1.033283 | 28.117075 |
|
||
|
| 18 | 1.043953 | 28.407414 |
|
||
|
| 19 | 1.245288 | 33.886025 |
|
||
|
| 20 | 1.250492 | 34.027618 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
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 -1.071175 1.147417 0.254764
|
||
|
3 -0.000000 0.000000 -0.471283 0.222108 0.068279
|
||
|
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 0.009578 -1.339888 0.000000 1.795393 0.724488
|
||
|
8 1.339888 0.009578 0.000000 1.795393 0.724488
|
||
|
9 -0.000000 0.000000 0.576813 0.332713 0.139438
|
||
|
10 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
11 0.000000 0.000000 -0.594280 0.353168 0.156029
|
||
|
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
13 0.004690 -0.111350 0.000000 0.012421 0.006907
|
||
|
14 0.111350 0.004690 -0.000000 0.012421 0.006907
|
||
|
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 -0.205186 0.042101 0.029301
|
||
|
19 -0.000000 0.000000 0.045553 0.002075 0.001723
|
||
|
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 8.549102 eV f = 0.0000 <S**2> = 0.2449
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.691061
|
||
|
1A -> 4A = -0.113264
|
||
|
1B -> 2B = -0.691061
|
||
|
1B -> 4B = 0.113264
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 9.062715 eV f = 0.2548 <S**2> = 0.1702
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.690998
|
||
|
1A -> 7A = -0.102081
|
||
|
1B -> 2B = -0.690998
|
||
|
1B -> 7B = 0.102081
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 12.547801 eV f = 0.0683 <S**2> = 1.0880
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 3A = 0.695209
|
||
|
1B -> 3B = -0.695209
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 13.030793 eV f = 0.0000 <S**2> = 0.9937
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 3A = -0.699579
|
||
|
1B -> 3B = -0.699579
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 15.511033 eV f = 0.0000 <S**2> = 1.1582
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.655053
|
||
|
1A -> 6A = 0.197583
|
||
|
1A -> 9A = -0.175064
|
||
|
1B -> 5B = 0.525728
|
||
|
1B -> 6B = -0.437885
|
||
|
1B -> 9B = -0.174054
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 15.511033 eV f = 0.0000 <S**2> = 1.1582
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.197583
|
||
|
1A -> 6A = -0.655053
|
||
|
1A -> 8A = -0.175064
|
||
|
1B -> 5B = 0.437885
|
||
|
1B -> 6B = 0.525728
|
||
|
1B -> 8B = 0.174054
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 16.470753 eV f = 0.7245 <S**2> = 0.8671
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.554994
|
||
|
1A -> 6A = 0.381559
|
||
|
1A -> 9A = -0.203600
|
||
|
1B -> 5B = -0.361723
|
||
|
1B -> 6B = 0.568121
|
||
|
1B -> 9B = 0.194822
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 16.470753 eV f = 0.7245 <S**2> = 0.8671
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.381559
|
||
|
1A -> 6A = 0.554994
|
||
|
1A -> 8A = 0.203600
|
||
|
1B -> 5B = 0.568121
|
||
|
1B -> 6B = 0.361723
|
||
|
1B -> 8B = 0.194822
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 17.106245 eV f = 0.1394 <S**2> = 1.0295
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.130948
|
||
|
1A -> 4A = -0.538179
|
||
|
1A -> 7A = 0.423524
|
||
|
1B -> 2B = -0.130948
|
||
|
1B -> 4B = -0.538179
|
||
|
1B -> 7B = -0.423524
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 17.296918 eV f = 0.0000 <S**2> = 0.9511
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.124995
|
||
|
1A -> 4A = -0.677592
|
||
|
1A -> 7A = 0.150340
|
||
|
1B -> 2B = 0.124995
|
||
|
1B -> 4B = 0.677592
|
||
|
1B -> 7B = 0.150340
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 18.032902 eV f = 0.1560 <S**2> = 0.9594
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.445478
|
||
|
1A -> 7A = -0.533113
|
||
|
1A -> 10A = 0.118532
|
||
|
1B -> 4B = -0.445478
|
||
|
1B -> 7B = 0.533113
|
||
|
1B -> 10B = 0.118532
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 18.612431 eV f = 0.0000 <S**2> = 0.7324
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = 0.154817
|
||
|
1A -> 7A = 0.671012
|
||
|
1A -> 10A = -0.141316
|
||
|
1B -> 4B = -0.154817
|
||
|
1B -> 7B = 0.671012
|
||
|
1B -> 10B = 0.141316
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 22.698967 eV f = 0.0069 <S**2> = 1.1314
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.172089
|
||
|
1A -> 6A = -0.127390
|
||
|
1A -> 8A = 0.221108
|
||
|
1A -> 9A = -0.635816
|
||
|
1B -> 5B = 0.108613
|
||
|
1B -> 6B = -0.184516
|
||
|
1B -> 8B = 0.294110
|
||
|
1B -> 9B = 0.605517
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 22.698967 eV f = 0.0069 <S**2> = 1.1314
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.127390
|
||
|
1A -> 6A = -0.172089
|
||
|
1A -> 8A = 0.635816
|
||
|
1A -> 9A = 0.221108
|
||
|
1B -> 5B = -0.184516
|
||
|
1B -> 6B = -0.108613
|
||
|
1B -> 8B = 0.605517
|
||
|
1B -> 9B = -0.294110
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 22.929866 eV f = 0.0000 <S**2> = 0.8430
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.156223
|
||
|
1A -> 8A = 0.117956
|
||
|
1A -> 9A = -0.674072
|
||
|
1B -> 5B = -0.112336
|
||
|
1B -> 6B = 0.135154
|
||
|
1B -> 8B = -0.196153
|
||
|
1B -> 9B = -0.655599
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 22.929866 eV f = 0.0000 <S**2> = 0.8430
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 6A = 0.156223
|
||
|
1A -> 8A = -0.674072
|
||
|
1A -> 9A = -0.117956
|
||
|
1B -> 5B = -0.135154
|
||
|
1B -> 6B = -0.112336
|
||
|
1B -> 8B = 0.655599
|
||
|
1B -> 9B = -0.196153
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 28.117075 eV f = 0.0000 <S**2> = 1.2179
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.133149
|
||
|
1A -> 10A = 0.684872
|
||
|
1B -> 7B = 0.133149
|
||
|
1B -> 10B = -0.684872
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 28.407414 eV f = 0.0293 <S**2> = 0.7791
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.125957
|
||
|
1A -> 10A = 0.686628
|
||
|
1B -> 7B = -0.125957
|
||
|
1B -> 10B = 0.686628
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 33.886025 eV f = 0.0017 <S**2> = 1.0613
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.688552
|
||
|
1A -> 12A = 0.115815
|
||
|
1B -> 11B = 0.688552
|
||
|
1B -> 12B = -0.115815
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 34.027618 eV f = 0.0000 <S**2> = 0.9698
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = 0.681552
|
||
|
1A -> 12A = -0.156744
|
||
|
1B -> 11B = 0.681552
|
||
|
1B -> 12B = -0.156744
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.112324
|
||
|
|
||
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 17.784 seconds
|
||
|
|