2595 lines
185 KiB
Plaintext
2595 lines
185 KiB
Plaintext
|
206 significant shell pairs computed in 0.000113 seconds
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|
0
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Computed Electron repulsion integrals Integrals in parallel in 2.635666 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 6.9919866642
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------------------
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Nuclear repulsion energy = 0.1430208677
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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
|
||
|
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
|
||
|
0.2920000000 1.0000000000
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||
|
d-type shell with K = 1
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||
|
Exponents Contraction
|
||
|
2.0620000000 1.0000000000
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||
|
d-type shell with K = 1
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|
Exponents Contraction
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|
0.6620000000 1.0000000000
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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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|
------------------
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Number of basis functions 70
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|
------------------
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|
|
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Scaling integrals by 1.0000000000000000
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|
|
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Total CPU time for reading integrals = 0.750 seconds
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|
|
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|
|
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|
Lowdin orthogonalization
|
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|
|
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|
|
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|
************************************************
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|
* Unrestricted Hartree-Fock calculation *
|
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|
************************************************
|
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|
|
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|
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|
----------------------------------------------------------
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|
| # | E(UHF) | Ex(UHF) | Conv |
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|
----------------------------------------------------------
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|
| 1 | -0.7829765239 | -0.3887280840 | 1.000000 |
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|
| 2 | -0.8687038009 | -0.4178426828 | 0.094974 |
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|
| 3 | -0.9700604520 | -0.5408405166 | 0.064227 |
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|
| 4 | -0.9963321432 | -0.5957732194 | 0.020111 |
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|
| 5 | -0.9994808358 | -0.6138360277 | 0.007061 |
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|
| 6 | -0.9998506211 | -0.6205661720 | 0.002864 |
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|
| 7 | -0.9998987647 | -0.6232019065 | 0.001149 |
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|
| 8 | -0.9999055652 | -0.6242447633 | 0.000458 |
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|
| 9 | -0.9999065720 | -0.6246576573 | 0.000182 |
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|
| 10 | -0.9999067247 | -0.6248209494 | 0.000072 |
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|
| 11 | -0.9999067481 | -0.6248854506 | 0.000029 |
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||
|
| 12 | -0.9999067517 | -0.6249109041 | 0.000011 |
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||
|
| 13 | -0.9999067523 | -0.6249209412 | 0.000004 |
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||
|
| 14 | -0.9999067524 | -0.6249248972 | 0.000002 |
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||
|
| 15 | -0.9999067524 | -0.6249264557 | 0.000001 |
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||
|
| 16 | -0.9999067524 | -0.6249270696 | 0.000000 |
|
||
|
| 17 | -0.9999067524 | -0.6249273113 | 0.000000 |
|
||
|
| 18 | -0.9999067524 | -0.6249274065 | 0.000000 |
|
||
|
----------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------
|
||
|
Summary
|
||
|
-------------------------------------------------
|
||
|
One-electron energy: -1.2859783404 au
|
||
|
One-electron a energy: -0.6429891702 au
|
||
|
One-electron b energy: -0.6429891702 au
|
||
|
Kinetic energy: 0.9997092179 au
|
||
|
Kinetic a energy: 0.4998546089 au
|
||
|
Kinetic b energy: 0.4998546089 au
|
||
|
Potential energy: -2.2856875583 au
|
||
|
Potential a energy: -1.1428437791 au
|
||
|
Potential b energy: -1.1428437791 au
|
||
|
-------------------------------------------------
|
||
|
Two-electron energy: 0.1430507202 au
|
||
|
Two-electron aa energy: 0.0000000000 au
|
||
|
Two-electron ab energy: 0.1430507202 au
|
||
|
Two-electron bb energy: 0.0000000000 au
|
||
|
Hartree energy: 0.7679781268 au
|
||
|
Hartree aa energy: 0.3124637033 au
|
||
|
Hartree ab energy: 0.1430507202 au
|
||
|
Hartree bb energy: 0.3124637033 au
|
||
|
Exchange energy: -0.6249274065 au
|
||
|
Exchange a energy: -0.3124637033 au
|
||
|
Exchange b energy: -0.3124637033 au
|
||
|
-------------------------------------------------
|
||
|
Electronic energy: -1.1429276201 au
|
||
|
Nuclear repulsion: 0.1430208677 au
|
||
|
UHF energy: -0.9999067524 au
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO a energy: -13.604018 eV
|
||
|
UHF LUMO a energy: 1.245603 eV
|
||
|
UHF HOMOa-LUMOa gap: 14.849621 eV
|
||
|
-------------------------------------------------
|
||
|
UHF HOMO b energy: -13.604018 eV
|
||
|
UHF LUMO b energy: 1.245603 eV
|
||
|
UHF HOMOb-LUMOb gap : 14.849621 eV
|
||
|
-------------------------------------------------
|
||
|
S (exact) : 1.000000
|
||
|
S : 2.235494
|
||
|
<S**2> (exact) : 0.000000
|
||
|
<S**2> : 0.999358
|
||
|
-------------------------------------------------
|
||
|
Dipole moment (Debye)
|
||
|
X Y Z Tot.
|
||
|
0.000000 0.000000 0.000000 0.000000
|
||
|
-------------------------------------------------
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-up orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 -0.00381191 0.72227296 0.12123568 0.03242189 0.00000000
|
||
|
2 0.00014423 0.02077129 -0.01849362 -0.35202978 0.00000000
|
||
|
3 0.00286997 -0.77924916 0.11389468 2.89652622 0.00000000
|
||
|
4 -0.00074010 0.87066058 0.02371360 -1.77085422 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03677113
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.02511728
|
||
|
7 0.00014071 0.00084572 -0.07246532 -0.00052361 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.13389823
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 0.09146194
|
||
|
10 -0.00067137 -0.00306216 0.26333983 0.00197503 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.06391954
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.04366155
|
||
|
13 0.00013679 0.00160643 -0.13184629 0.00877549 0.00000000
|
||
|
14 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00010405
|
||
|
17 -0.00002580 0.00889261 -0.00142132 -0.02461077 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007107
|
||
|
19 -0.00007030 0.00887453 -0.00066327 -0.02458200 0.00000000
|
||
|
20 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00042286
|
||
|
23 -0.00034054 0.07896300 -0.01239346 -0.31605129 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028884
|
||
|
25 -0.00022014 0.07905781 -0.01655536 -0.31584314 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.05403966
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.01650795
|
||
|
28 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.02416727
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.02419177
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.03691290
|
||
|
33 0.00009943 0.00054664 -0.04732436 -0.00059362 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.01652468
|
||
|
35 0.00023243 0.00122558 -0.10590990 -0.00136334 0.00000000
|
||
|
36 -1.01079736 -0.04104043 -0.05900065 0.06262774 0.00000000
|
||
|
37 0.00496157 0.00678644 -0.23301851 0.05984044 0.00000000
|
||
|
38 0.00759519 -0.10651317 2.52102073 -0.55511180 0.00000000
|
||
|
39 0.00270841 0.07138197 -1.96150635 0.44081568 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.60319243
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41202298
|
||
|
42 -0.00001799 -0.02036727 -0.00176191 0.18320582 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.17739690
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 1.48731566
|
||
|
45 0.00006614 0.07275996 0.00630979 -0.66083592 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 1.23523171
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.84375038
|
||
|
48 -0.00001041 -0.04017860 -0.00374409 0.36398109 0.00000000
|
||
|
49 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000498
|
||
|
52 -0.00072032 0.00126040 -0.02319341 0.00425494 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000340
|
||
|
54 -0.00072026 0.00101965 -0.02318683 0.00532923 0.00000000
|
||
|
55 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00001998
|
||
|
58 -0.00094158 0.01089059 -0.26665970 0.06106314 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00001364
|
||
|
60 -0.00094299 0.01250566 -0.26663719 0.05504638 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.87783257
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815891
|
||
|
63 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.39257866
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.39258001
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.59962156
|
||
|
68 -0.00001247 -0.01323428 -0.00114658 0.11928818 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.26815984
|
||
|
70 -0.00002767 -0.02963285 -0.00255885 0.26691006 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
|
||
|
2 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
|
||
|
3 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
|
||
|
4 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
|
||
|
5 -0.02511728 0.00000000 0.29778435 -0.73655292 0.00000000
|
||
|
6 -0.03677113 0.00000000 0.73655292 0.29778435 0.00000000
|
||
|
7 0.00000000 -0.39687034 0.00000000 0.00000000 -0.67426248
|
||
|
8 0.09146194 0.00000000 -1.08461771 2.68274120 0.00000000
|
||
|
9 0.13389823 0.00000000 -2.68274120 -1.08461771 0.00000000
|
||
|
10 0.00000000 1.44546775 0.00000000 0.00000000 2.45579150
|
||
|
11 -0.04366155 0.00000000 0.58045461 -1.43572199 0.00000000
|
||
|
12 -0.06391954 0.00000000 1.43572199 0.58045461 0.00000000
|
||
|
13 0.00000000 -0.69825487 0.00000000 0.00000000 -1.37310042
|
||
|
14 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00007107 0.00000000 0.00000218 -0.00000540 0.00000000
|
||
|
17 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
|
18 0.00010405 0.00000000 0.00000540 0.00000218 0.00000000
|
||
|
19 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
|
||
|
20 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 -0.00028884 0.00000000 -0.00000939 0.00002324 0.00000000
|
||
|
23 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
|
24 -0.00042286 0.00000000 -0.00002324 -0.00000939 0.00000000
|
||
|
25 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
|
||
|
26 -0.03691290 0.00000000 0.43438095 -1.07441696 0.00000000
|
||
|
27 -0.02416727 0.00000000 0.48049387 0.19426107 0.00000000
|
||
|
28 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
||
|
29 -0.01650795 0.00000000 0.19426107 -0.48049387 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 -0.01652468 0.00000000 0.19426067 -0.48049289 0.00000000
|
||
|
32 -0.05403966 0.00000000 1.07441696 0.43438095 0.00000000
|
||
|
33 0.00000000 -0.26049651 0.00000000 0.00000000 -0.43868555
|
||
|
34 -0.02419177 0.00000000 0.48049289 0.19426067 0.00000000
|
||
|
35 0.00000000 -0.58282373 0.00000000 0.00000000 -0.98066396
|
||
|
36 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
|
||
|
37 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
|
||
|
38 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
|
||
|
39 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
|
||
|
40 -0.41202298 0.00000000 -0.01054432 0.02608079 0.00000000
|
||
|
41 -0.60319243 0.00000000 -0.02608079 -0.01054432 0.00000000
|
||
|
42 0.00000000 0.65534064 0.00000000 0.00000000 -0.24103555
|
||
|
43 1.48731566 0.00000000 0.03793707 -0.09383522 0.00000000
|
||
|
44 2.17739690 0.00000000 0.09383522 0.03793707 0.00000000
|
||
|
45 0.00000000 -2.36668870 0.00000000 0.00000000 0.86626331
|
||
|
46 -0.84375038 0.00000000 -0.02582656 0.06388054 0.00000000
|
||
|
47 -1.23523171 0.00000000 -0.06388054 -0.02582656 0.00000000
|
||
|
48 0.00000000 1.31586319 0.00000000 0.00000000 -0.60691314
|
||
|
49 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00000340 0.00000000 0.00005184 -0.00012821 0.00000000
|
||
|
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11 12 13 14 15
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40 0.00000000 0.00000000 0.00000000 2.10783404 0.78074812
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61 0.00000000 0.00000000 0.00000000 3.11497417 1.15379589
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63 0.01358706 0.00591444 -1.30101960 0.00000000 0.00000000
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64 0.00000000 0.00000000 0.00000000 1.39305880 0.51599321
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66 0.00000000 0.00000000 0.00000000 1.39306257 0.51599460
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70 0.03054399 0.01387419 -2.90930332 0.00000000 0.00000000
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16 17 18 19 20
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1 0.00000000 0.00000000 0.06853967 0.00000000 0.00000000
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2 0.00000000 0.00000000 0.09320403 0.00000000 0.00000000
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4 0.00000000 0.00000000 0.15272718 0.00000000 0.00000000
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7 0.00000000 0.00000000 1.98255493 0.00000000 0.00000000
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8 1.65776024 8.45327812 0.00000000 0.00000000 0.00000000
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9 8.45327812 -1.65776024 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 -7.50654208 0.00000000 0.00000000
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13 0.00000000 0.00000000 1.43954069 0.00000000 0.00000000
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15 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000744
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28 0.00000000 0.00000000 1.30638873 0.00000006 0.00000000
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29 -0.28971025 -1.47729522 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000007
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32 -3.30333254 0.64781181 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 1.30638873 -0.00000006 0.00000000
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35 0.00000000 0.00000000 2.92046832 0.00000000 0.00000000
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36 0.00000000 0.00000000 -0.09045218 0.00000000 0.00000000
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37 0.00000000 0.00000000 -0.11592739 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.43318765 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.19945245 0.00000000 0.00000000
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40 0.03108983 0.15853379 0.00000000 0.00000000 0.00000000
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41 0.15853379 -0.03108983 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 1.09209067 0.00000000 0.00000000
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45 0.00000000 0.00000000 -4.17374332 0.00000000 0.00000000
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46 0.02371296 0.12091752 0.00000000 0.00000000 0.00000000
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47 0.12091752 -0.02371296 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.86352234 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00722548 -0.12726132 0.00006246
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50 0.00000000 0.00000000 0.00000000 -0.00007213 -0.14694872
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51 -0.00020403 -0.00104040 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.00722548 0.12726132 -0.00006246
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53 -0.00104040 0.00020403 0.00000000 0.00000000 0.00000000
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54 0.00000000 0.00000000 -0.01655600 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.09757235 0.93425058 -0.00045855
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56 0.00000000 0.00000000 0.00000000 0.00052949 1.07877965
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57 0.00135105 0.00688930 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.09757235 -0.93425058 0.00045855
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59 0.00688930 -0.00135105 0.00000000 0.00000000 -0.00000000
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60 0.00000000 0.00000000 0.06489533 0.00000000 0.00000000
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61 0.04578141 0.23344929 0.00000000 0.00000000 0.00000000
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62 0.10440170 -0.02047407 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.71809050 0.00000156 -0.00000000
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64 0.02047407 0.10440170 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000180
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66 0.02046299 0.10434521 0.00000000 0.00000000 0.00000000
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67 0.23344929 -0.04578141 0.00000000 0.00000000 0.00000000
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68 0.00000000 0.00000000 0.71809050 -0.00000156 0.00000000
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69 0.10434521 -0.02046299 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 1.60474868 0.00000000 0.00000000
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21 22 23 24 25
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1 0.00000000 0.00000000 -0.01822657 0.00000000 0.00000000
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2 0.00000000 0.00000000 -0.09508233 0.00000000 0.00000000
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3 0.00000000 0.00000000 0.21193235 0.00000000 0.00000000
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4 0.00000000 0.00000000 -0.10867879 0.00000000 0.00000000
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5 0.00780578 0.01195493 0.00000000 0.00000000 0.00000000
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6 0.01195493 -0.00780578 0.00000000 0.00000000 0.00000000
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7 0.00000000 0.00000000 -0.19482732 0.00000000 0.00000000
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9 -0.04576491 0.02988147 0.00000000 0.00000000 0.00000000
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10 0.00000000 0.00000000 0.74509233 0.00000000 0.00000000
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11 0.00620361 0.00950113 0.00000000 0.00000000 0.00000000
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12 0.00950113 -0.00620361 0.00000000 0.00000000 0.00000000
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13 0.00000000 0.00000000 -0.15618146 0.00000000 0.00000000
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14 0.00000000 0.00000000 0.00551496 -0.13012388 0.00011675
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15 0.00000000 0.00000000 0.00000000 -0.00013481 -0.15025411
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17 0.00000000 0.00000000 0.00551496 0.13012388 -0.00011675
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18 0.00012939 -0.00008448 0.00000000 0.00000000 0.00000000
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19 0.00000000 0.00000000 -0.00503576 0.00000000 0.00000000
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20 0.00000000 0.00000000 -0.03901088 0.93564185 -0.00083948
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21 0.00000000 0.00000000 0.00000000 0.00096935 1.08038615
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23 0.00000000 0.00000000 -0.03901088 -0.93564185 0.00083948
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24 -0.00090406 0.00059029 0.00000000 -0.00000000 0.00000000
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25 0.00000000 0.00000000 0.03516931 0.00000000 0.00000000
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26 0.01139337 0.01744950 0.00000000 0.00000000 0.00000000
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27 0.00780365 -0.00509527 0.00000000 0.00000000 0.00000000
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28 0.00000000 0.00000000 -0.12730741 -0.00000159 0.00000000
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29 0.00509527 0.00780365 0.00000000 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000184
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31 0.00509479 0.00780292 0.00000000 0.00000000 0.00000000
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32 0.01744950 -0.01139337 0.00000000 0.00000000 0.00000000
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33 0.00000000 0.00000000 -0.12730741 0.00000159 -0.00000000
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34 0.00780292 -0.00509479 0.00000000 0.00000000 0.00000000
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35 0.00000000 0.00000000 -0.28455473 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.00750802 0.00000000 0.00000000
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37 0.00000000 0.00000000 0.02233948 0.00000000 0.00000000
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38 0.00000000 0.00000000 -0.06531157 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.04010424 0.00000000 0.00000000
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40 -0.00015051 -0.00023052 0.00000000 0.00000000 0.00000000
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41 -0.00023052 0.00015051 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -0.09780049 0.00000000 0.00000000
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43 0.00058114 0.00089004 0.00000000 0.00000000 0.00000000
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44 0.00089004 -0.00058114 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.37648844 0.00000000 0.00000000
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46 -0.00013346 -0.00020441 0.00000000 0.00000000 0.00000000
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47 -0.00020441 0.00013346 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.08655426 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.07261795 0.00000599 -0.00000001
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50 0.00000000 0.00000000 0.00000000 0.00000001 0.00000692
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51 -0.08033680 -0.12303970 0.00000000 0.00000000 0.00000000
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52 0.00000000 0.00000000 0.07261795 -0.00000599 0.00000001
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54 0.00000000 0.00000000 -0.14608006 0.00000000 0.00000000
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55 0.00000000 0.00000000 -0.53127575 -0.00004498 0.00000004
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56 0.00000000 -0.00000000 0.00000000 -0.00000005 -0.00005194
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57 0.58977129 0.90326323 0.00000000 0.00000000 0.00000000
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58 0.00000000 0.00000000 -0.53127575 0.00004498 -0.00000004
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59 0.90326323 -0.58977129 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 1.07726887 0.00000000 0.00000000
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61 -0.00021937 -0.00033597 0.00000000 0.00000000 0.00000000
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62 -0.00015025 0.00009810 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 -0.06396353 -0.00000006 0.00000000
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64 -0.00009810 -0.00015025 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000007
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66 -0.00009627 -0.00014744 0.00000000 0.00000000 0.00000000
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67 -0.00033597 0.00021937 0.00000000 0.00000000 0.00000000
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69 -0.00014744 0.00009627 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 -0.14277053 0.00000000 0.00000000
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26 27 28 29 30
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2 0.00000000 0.00000000 -0.02596402 0.03821483 0.27250935
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3 0.00000000 0.00000000 0.06785044 0.25999830 5.99533929
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20 0.00000000 0.00000000 0.53341450 -0.10412576 -1.87129910
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21 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
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||
|
43 0.00000000 0.00000000 8.51018558 -3.13330806 -0.00000000
|
||
|
44 0.00000000 0.00000000 -3.13330806 -8.51018558 0.00000000
|
||
|
45 -0.40625986 7.19952357 0.00000000 0.00000000 3.54977459
|
||
|
46 0.00000000 0.00000000 -0.63002098 0.23196319 0.00000000
|
||
|
47 0.00000000 0.00000000 0.23196319 0.63002098 0.00000000
|
||
|
48 0.02657028 -0.51526865 0.00000000 0.00000000 -0.28412515
|
||
|
49 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00002559 -0.00000942 0.00000000
|
||
|
52 -0.58794504 -0.00240400 0.00000000 0.00000000 -0.00218667
|
||
|
53 0.00000000 0.00000000 -0.00000942 -0.00002559 0.00000000
|
||
|
54 -0.58920230 0.00672718 0.00000000 0.00000000 -0.01618245
|
||
|
55 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 -0.00002050 0.00000755 0.00000000
|
||
|
58 0.97145842 0.00005900 0.00000000 0.00000000 -0.00001404
|
||
|
59 0.00000000 0.00000000 0.00000755 0.00002050 0.00000000
|
||
|
60 0.97255220 -0.00818170 0.00000000 0.00000000 0.01322680
|
||
|
61 0.00000000 0.00000000 -4.77122399 1.75668491 0.00000000
|
||
|
62 0.00000000 0.00000000 0.78561337 2.13375623 -0.00000000
|
||
|
63 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
||
|
64 0.00000000 0.00000000 -2.13375623 0.78561337 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 -2.13375316 0.78561224 0.00000000
|
||
|
67 0.00000000 0.00000000 1.75668491 4.77122399 -0.00000000
|
||
|
68 0.10350122 -1.81225769 0.00000000 0.00000000 -0.88351366
|
||
|
69 0.00000000 0.00000000 0.78561224 2.13375316 -0.00000000
|
||
|
70 0.23125203 -4.05090878 0.00000000 -0.00000000 -1.97797127
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.00000000 2.32457128 51.21818771 57.00481850
|
||
|
2 0.00000000 0.00000000 -0.47102360 -24.83306836 -27.61172136
|
||
|
3 0.00000000 0.00000000 -1.63301686 -30.16136953 -33.66596334
|
||
|
4 0.00000000 0.00000000 -0.56213551 -14.44832724 -15.95943231
|
||
|
5 0.26880594 1.32887030 0.00000000 0.00000000 0.00000000
|
||
|
6 1.32887030 -0.26880594 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 1.24663689 -0.05045867 0.08922876
|
||
|
8 -1.78786744 -8.83850970 0.00000000 0.00000000 0.00000000
|
||
|
9 -8.83850970 1.78786744 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 -8.09210779 0.18592374 -0.33158700
|
||
|
11 0.13223426 0.65371389 0.00000000 0.00000000 0.00000000
|
||
|
12 0.65371389 -0.13223426 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 0.62341378 -0.05530375 0.08087897
|
||
|
14 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00000696 -0.00003438 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 -0.10074999 3.31724461 3.69498402
|
||
|
18 -0.00003438 0.00000696 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 -0.11019017 3.32567504 3.68516985
|
||
|
20 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000553 0.00002731 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 0.16428487 3.09848333 3.44734021
|
||
|
24 0.00002731 -0.00000553 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 0.17243764 3.08333045 3.46463224
|
||
|
26 1.00291498 4.95801511 0.00000000 0.00000000 0.00000000
|
||
|
27 2.21729176 -0.44851721 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
||
|
29 0.44851721 2.21729176 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.44851807 2.21729597 0.00000000 0.00000000 0.00000000
|
||
|
32 4.95801511 -1.00291498 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 2.01822925 -0.03444317 0.06414853
|
||
|
34 2.21729597 -0.44851807 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 4.51425049 -0.07949542 0.14624745
|
||
|
36 0.00000000 0.00000000 -1.40975647 56.84297710 -51.39400498
|
||
|
37 0.00000000 0.00000000 0.25384696 -27.55812564 24.89209992
|
||
|
38 0.00000000 0.00000000 1.06135990 -33.48450561 30.36201741
|
||
|
39 0.00000000 0.00000000 0.30216470 -16.02233663 14.37718771
|
||
|
40 -0.01742795 -0.08615692 0.00000000 0.00000000 0.00000000
|
||
|
41 -0.08615692 0.01742795 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 0.70957118 0.04093184 0.09396103
|
||
|
43 0.11088117 0.54815266 0.00000000 0.00000000 0.00000000
|
||
|
44 0.54815266 -0.11088117 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 -4.40594943 -0.15052214 -0.34898528
|
||
|
46 -0.00864901 -0.04275729 0.00000000 0.00000000 0.00000000
|
||
|
47 -0.04275729 0.00864901 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 0.36064849 0.04661951 0.08616201
|
||
|
49 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00010218 -0.00050513 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 0.06442895 3.68207157 -3.33177041
|
||
|
53 -0.00050513 0.00010218 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 0.07673184 3.68942996 -3.32114809
|
||
|
55 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00008237 0.00040722 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 -0.10954142 3.43900075 -3.10824647
|
||
|
59 0.00040722 -0.00008237 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 -0.12014991 3.42572852 -3.12700711
|
||
|
61 -0.06163933 -0.30472046 0.00000000 0.00000000 0.00000000
|
||
|
62 -0.13627513 0.02756594 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
||
|
64 -0.02756594 -0.13627513 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -0.02757868 -0.13633807 0.00000000 0.00000000 0.00000000
|
||
|
67 -0.30472046 0.06163933 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 1.08803607 0.02760195 0.06735433
|
||
|
69 -0.13633807 0.02757868 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 2.43467617 0.06389135 0.15365525
|
||
|
|
||
|
-----------------------------------------
|
||
|
UHF spin-down orbital coefficients
|
||
|
-----------------------------------------
|
||
|
1 2 3 4 5
|
||
|
1 1.01079736 -0.04104043 0.05900065 0.06262774 0.00000000
|
||
|
2 -0.00496157 0.00678644 0.23301851 0.05984044 0.00000000
|
||
|
3 -0.00759519 -0.10651317 -2.52102073 -0.55511180 0.00000000
|
||
|
4 -0.00270841 0.07138197 1.96150635 0.44081568 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.00000000 0.11087287
|
||
|
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.72201887
|
||
|
7 -0.00001799 0.02036727 -0.00176191 -0.18320582 0.00000000
|
||
|
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.40022758
|
||
|
9 0.00000000 0.00000000 0.00000000 0.00000000 2.60633517
|
||
|
10 0.00006614 -0.07275996 0.00630979 0.66083592 0.00000000
|
||
|
11 0.00000000 0.00000000 0.00000000 0.00000000 0.22704808
|
||
|
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.47856729
|
||
|
13 -0.00001041 0.04017860 -0.00374409 -0.36398109 0.00000000
|
||
|
14 0.00072032 0.00126040 0.02319341 0.00425494 0.00000000
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000092
|
||
|
17 0.00072032 0.00126040 0.02319341 0.00425494 0.00000000
|
||
|
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000597
|
||
|
19 0.00072026 0.00101965 0.02318683 0.00532923 0.00000000
|
||
|
20 0.00094158 0.01089059 0.26665970 0.06106314 0.00000000
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000367
|
||
|
23 0.00094158 0.01089059 0.26665970 0.06106314 0.00000000
|
||
|
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00002391
|
||
|
25 0.00094299 0.01250566 0.26663719 0.05504638 0.00000000
|
||
|
26 0.00000000 0.00000000 0.00000000 0.00000000 0.16135451
|
||
|
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.46991505
|
||
|
28 -0.00001247 0.01323428 -0.00114658 -0.11928818 0.00000000
|
||
|
29 0.00000000 0.00000000 0.00000000 0.00000000 0.07215993
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.00000000 0.00000000 0.00000000 0.00000000 0.07216018
|
||
|
32 0.00000000 0.00000000 0.00000000 0.00000000 -1.05076199
|
||
|
33 -0.00001247 0.01323428 -0.00114658 -0.11928818 0.00000000
|
||
|
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.46991666
|
||
|
35 -0.00002767 0.02963285 -0.00255885 -0.26691006 0.00000000
|
||
|
36 0.00381191 0.72227296 -0.12123568 0.03242189 0.00000000
|
||
|
37 -0.00014423 0.02077129 0.01849362 -0.35202978 0.00000000
|
||
|
38 -0.00286997 -0.77924916 -0.11389468 2.89652622 0.00000000
|
||
|
39 0.00074010 0.87066058 -0.02371360 -1.77085422 0.00000000
|
||
|
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00675891
|
||
|
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.04401489
|
||
|
42 0.00014071 -0.00084572 -0.07246532 0.00052361 0.00000000
|
||
|
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.02461185
|
||
|
44 0.00000000 0.00000000 0.00000000 0.00000000 0.16027563
|
||
|
45 -0.00067137 0.00306216 0.26333983 -0.00197503 0.00000000
|
||
|
46 0.00000000 0.00000000 0.00000000 0.00000000 0.01174906
|
||
|
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.07651143
|
||
|
48 0.00013679 -0.00160643 -0.13184629 -0.00877549 0.00000000
|
||
|
49 0.00002580 0.00889261 0.00142132 -0.02461077 0.00000000
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00001913
|
||
|
52 0.00002580 0.00889261 0.00142132 -0.02461077 0.00000000
|
||
|
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012455
|
||
|
54 0.00007030 0.00887453 0.00066327 -0.02458200 0.00000000
|
||
|
55 0.00034054 0.07896300 0.01239346 -0.31605129 0.00000000
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007773
|
||
|
58 0.00034054 0.07896300 0.01239346 -0.31605129 0.00000000
|
||
|
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00050616
|
||
|
60 0.00022014 0.07905781 0.01655536 -0.31584314 0.00000000
|
||
|
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00993304
|
||
|
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.02892812
|
||
|
63 0.00009943 -0.00054664 -0.04732436 0.00059362 0.00000000
|
||
|
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00444219
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00444669
|
||
|
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.06468525
|
||
|
68 0.00009943 -0.00054664 -0.04732436 0.00059362 0.00000000
|
||
|
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.02895744
|
||
|
70 0.00023243 -0.00122558 -0.10590990 0.00136334 0.00000000
|
||
|
6 7 8 9 10
|
||
|
1 0.00000000 -0.00971032 0.00000000 0.00000000 -0.09985060
|
||
|
2 0.00000000 -0.00617287 0.00000000 0.00000000 0.01300348
|
||
|
3 0.00000000 -0.02836572 0.00000000 0.00000000 -0.24918325
|
||
|
4 0.00000000 0.02705685 0.00000000 0.00000000 0.40153368
|
||
|
5 0.72201887 0.00000000 -0.02735317 -0.00657226 0.00000000
|
||
|
6 0.11087287 0.00000000 -0.00657226 0.02735317 0.00000000
|
||
|
7 0.00000000 -0.65534064 0.00000000 0.00000000 0.24103555
|
||
|
8 -2.60633517 0.00000000 0.09841307 0.02364612 0.00000000
|
||
|
9 -0.40022758 0.00000000 0.02364612 -0.09841307 0.00000000
|
||
|
10 0.00000000 2.36668870 0.00000000 0.00000000 -0.86626331
|
||
|
11 1.47856729 0.00000000 -0.06699702 -0.01609765 0.00000000
|
||
|
12 0.22704808 0.00000000 -0.01609765 0.06699702 0.00000000
|
||
|
13 0.00000000 -1.31586319 0.00000000 0.00000000 0.60691314
|
||
|
14 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00000597 0.00000000 -0.00013447 -0.00003231 0.00000000
|
||
|
17 0.00000000 0.00073581 0.00000000 0.00000000 0.00037504
|
||
|
18 -0.00000092 0.00000000 -0.00003231 0.00013447 0.00000000
|
||
|
19 0.00000000 0.00083831 0.00000000 0.00000000 0.00249789
|
||
|
20 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00002391 0.00000000 0.00057052 0.00013708 0.00000000
|
||
|
23 0.00000000 0.00256609 0.00000000 0.00000000 0.01664643
|
||
|
24 0.00000367 0.00000000 0.00013708 -0.00057052 0.00000000
|
||
|
25 0.00000000 0.00276427 0.00000000 0.00000000 0.00712090
|
||
|
26 1.05076199 0.00000000 -0.03926968 -0.00943549 0.00000000
|
||
|
27 0.07215993 0.00000000 -0.00421968 0.01756193 0.00000000
|
||
|
28 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
|
||
|
29 0.46991505 0.00000000 -0.01756193 -0.00421968 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.46991666 0.00000000 -0.01753014 -0.00421204 0.00000000
|
||
|
32 0.16135451 0.00000000 -0.00943549 0.03926968 0.00000000
|
||
|
33 0.00000000 -0.42712123 0.00000000 0.00000000 0.15465318
|
||
|
34 0.07216018 0.00000000 -0.00421204 0.01753014 0.00000000
|
||
|
35 0.00000000 -0.95513950 0.00000000 0.00000000 0.34533831
|
||
|
36 0.00000000 -0.01769119 0.00000000 0.00000000 0.04882035
|
||
|
37 0.00000000 0.09281911 0.00000000 0.00000000 -0.04616210
|
||
|
38 0.00000000 -0.82614622 0.00000000 0.00000000 0.37101219
|
||
|
39 0.00000000 0.60092380 0.00000000 0.00000000 -0.35265696
|
||
|
40 0.04401489 0.00000000 0.77248637 0.18560851 0.00000000
|
||
|
41 0.00675891 0.00000000 0.18560851 -0.77248637 0.00000000
|
||
|
42 0.00000000 0.39687034 0.00000000 0.00000000 0.67426248
|
||
|
43 -0.16027563 0.00000000 -2.81362137 -0.67604050 0.00000000
|
||
|
44 -0.02461185 0.00000000 -0.67604050 2.81362137 0.00000000
|
||
|
45 0.00000000 -1.44546775 0.00000000 0.00000000 -2.45579150
|
||
|
46 0.07651143 0.00000000 1.50576510 0.36179644 0.00000000
|
||
|
47 0.01174906 0.00000000 0.36179644 -1.50576510 0.00000000
|
||
|
48 0.00000000 0.69825487 0.00000000 0.00000000 1.37310042
|
||
|
49 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 0.00012455 0.00000000 -0.00000566 -0.00000136 0.00000000
|
||
|
52 0.00000000 0.00620471 0.00000000 0.00000000 -0.00150912
|
||
|
53 0.00001913 0.00000000 -0.00000136 0.00000566 0.00000000
|
||
|
54 0.00000000 0.00759407 0.00000000 0.00000000 -0.00278830
|
||
|
55 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 -0.00050616 0.00000000 0.00002437 0.00000586 0.00000000
|
||
|
58 0.00000000 0.08585901 0.00000000 0.00000000 -0.03371002
|
||
|
59 -0.00007773 0.00000000 0.00000586 -0.00002437 0.00000000
|
||
|
60 0.00000000 0.08017109 0.00000000 0.00000000 -0.02799148
|
||
|
61 0.06468525 0.00000000 1.12683345 0.27074896 0.00000000
|
||
|
62 0.00444219 0.00000000 0.12108261 -0.50393524 0.00000000
|
||
|
63 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
|
||
|
64 0.02892812 0.00000000 0.50393524 0.12108261 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 0.02895744 0.00000000 0.50393421 0.12108237 0.00000000
|
||
|
67 0.00993304 0.00000000 0.27074896 -1.12683345 0.00000000
|
||
|
68 0.00000000 0.26049651 0.00000000 0.00000000 0.43868555
|
||
|
69 0.00444669 0.00000000 0.12108237 -0.50393421 0.00000000
|
||
|
70 0.00000000 0.58282373 0.00000000 0.00000000 0.98066396
|
||
|
11 12 13 14 15
|
||
|
1 2.90020113 -0.08166879 0.04338324 0.00000000 0.00000000
|
||
|
2 1.31886820 -0.01418533 0.01490696 0.00000000 0.00000000
|
||
|
3 -6.81450065 0.09004996 -0.11940934 0.00000000 0.00000000
|
||
|
4 0.75543952 0.10706252 0.03182650 0.00000000 0.00000000
|
||
|
5 0.00000000 0.00000000 0.00000000 0.26906919 2.23162133
|
||
|
6 0.00000000 0.00000000 0.00000000 2.23162133 -0.26906919
|
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16 17 18 19 20
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21 22 23 24 25
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37 0.00000000 0.00000000 -0.09508233 0.00000000 0.00000000
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38 0.00000000 0.00000000 0.21193235 0.00000000 0.00000000
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39 0.00000000 0.00000000 -0.10867879 0.00000000 0.00000000
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40 0.01242108 0.00704041 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 0.19482732 0.00000000 0.00000000
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45 0.00000000 0.00000000 -0.74509233 0.00000000 0.00000000
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46 0.00987160 0.00559534 0.00000000 0.00000000 0.00000000
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47 0.00559534 -0.00987160 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 0.15618146 0.00000000 0.00000000
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49 0.00000000 0.00000000 0.00551496 -0.13012390 0.00009341
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58 0.00000000 0.00000000 -0.03901088 -0.93564198 0.00067162
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59 0.00053241 -0.00093931 0.00000000 0.00000000 0.00000000
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60 0.00000000 0.00000000 0.03516931 0.00000000 0.00000000
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61 0.01812989 0.01027624 0.00000000 0.00000000 0.00000000
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62 0.00459567 -0.00810793 0.00000000 0.00000000 0.00000000
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63 0.00000000 0.00000000 0.12730741 0.00000159 -0.00000000
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64 0.00810793 0.00459567 0.00000000 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000184
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66 0.00810717 0.00459524 0.00000000 0.00000000 0.00000000
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67 0.01027624 -0.01812989 0.00000000 0.00000000 0.00000000
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69 0.00459524 -0.00810717 0.00000000 0.00000000 0.00000000
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70 0.00000000 0.00000000 0.28455473 0.00000000 0.00000000
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26 27 28 29 30
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2 0.00000000 0.00000000 -0.08908415 0.20405654 0.01434390
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36 0.00000000 0.00000000 0.00645449 -0.11785330 -1.77533930
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37 0.00000000 0.00000000 0.02596402 0.03821483 0.27250935
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38 0.00000000 0.00000000 -0.06785044 0.25999830 5.99533929
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39 0.00000000 0.00000000 0.04042552 0.05911863 -0.50010073
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40 0.00000631 -0.00015524 0.00000000 0.00000000 0.00000000
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41 0.00015524 0.00000631 0.00000000 0.00000000 0.00000000
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42 0.00000000 0.00000000 -0.09659957 -0.05667544 0.00565840
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43 -0.00002425 0.00059664 0.00000000 0.00000000 0.00000000
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44 -0.00059664 -0.00002425 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 0.36945760 0.22992639 -0.03594757
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46 0.00000553 -0.00013610 0.00000000 0.00000000 0.00000000
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||
|
70 -0.36492037 1.56742922 0.00000000 0.00000000 -1.74780932
|
||
|
66 67 68 69 70
|
||
|
1 0.00000000 0.00000000 -1.40975647 56.84297716 51.39400492
|
||
|
2 0.00000000 0.00000000 0.25384696 -27.55812567 -24.89209989
|
||
|
3 0.00000000 0.00000000 1.06135990 -33.48450565 -30.36201738
|
||
|
4 0.00000000 0.00000000 0.30216470 -16.02233665 -14.37718770
|
||
|
5 0.08352884 -0.02738031 0.00000000 0.00000000 0.00000000
|
||
|
6 -0.02738031 -0.08352884 0.00000000 0.00000000 0.00000000
|
||
|
7 0.00000000 0.00000000 -0.70957118 -0.04093184 0.09396103
|
||
|
8 -0.53143214 0.17420064 0.00000000 0.00000000 0.00000000
|
||
|
9 0.17420064 0.53143214 0.00000000 0.00000000 0.00000000
|
||
|
10 0.00000000 0.00000000 4.40594943 0.15052214 -0.34898528
|
||
|
11 0.04145305 -0.01358809 0.00000000 0.00000000 0.00000000
|
||
|
12 -0.01358809 -0.04145305 0.00000000 0.00000000 0.00000000
|
||
|
13 0.00000000 0.00000000 -0.36064849 -0.04661951 0.08616201
|
||
|
14 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
||
|
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
16 -0.00048973 0.00016053 0.00000000 0.00000000 0.00000000
|
||
|
17 0.00000000 0.00000000 0.06442895 3.68207158 3.33177041
|
||
|
18 0.00016053 0.00048973 0.00000000 0.00000000 0.00000000
|
||
|
19 0.00000000 0.00000000 0.07673184 3.68942997 3.32114808
|
||
|
20 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
||
|
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
22 0.00039480 -0.00012941 0.00000000 0.00000000 0.00000000
|
||
|
23 0.00000000 0.00000000 -0.10954142 3.43900075 3.10824646
|
||
|
24 -0.00012941 -0.00039480 0.00000000 0.00000000 0.00000000
|
||
|
25 0.00000000 0.00000000 -0.12014991 3.42572853 3.12700710
|
||
|
26 0.29542544 -0.09683890 0.00000000 0.00000000 0.00000000
|
||
|
27 -0.04330767 -0.13211828 0.00000000 0.00000000 0.00000000
|
||
|
28 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
||
|
29 0.13211828 -0.04330767 0.00000000 0.00000000 0.00000000
|
||
|
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
31 0.13217930 -0.04332767 0.00000000 0.00000000 0.00000000
|
||
|
32 -0.09683890 -0.29542544 0.00000000 0.00000000 0.00000000
|
||
|
33 0.00000000 0.00000000 -1.08803607 -0.02760195 0.06735433
|
||
|
34 -0.04332767 -0.13217930 0.00000000 0.00000000 0.00000000
|
||
|
35 0.00000000 0.00000000 -2.43467617 -0.06389135 0.15365525
|
||
|
36 0.00000000 0.00000000 2.32457128 51.21818765 -57.00481856
|
||
|
37 0.00000000 0.00000000 -0.47102360 -24.83306833 27.61172139
|
||
|
38 0.00000000 0.00000000 -1.63301686 -30.16136949 33.66596337
|
||
|
39 0.00000000 0.00000000 -0.56213551 -14.44832723 15.95943232
|
||
|
40 -1.28833521 0.42230946 0.00000000 0.00000000 0.00000000
|
||
|
41 0.42230946 1.28833521 0.00000000 0.00000000 0.00000000
|
||
|
42 0.00000000 0.00000000 -1.24663689 0.05045867 0.08922876
|
||
|
43 8.56890495 -2.80884170 0.00000000 0.00000000 0.00000000
|
||
|
44 -2.80884170 -8.56890495 0.00000000 0.00000000 0.00000000
|
||
|
45 0.00000000 0.00000000 8.09210779 -0.18592374 -0.33158700
|
||
|
46 -0.63377339 0.20774756 0.00000000 0.00000000 0.00000000
|
||
|
47 0.20774756 0.63377339 0.00000000 0.00000000 0.00000000
|
||
|
48 0.00000000 0.00000000 -0.62341378 0.05530375 0.08087897
|
||
|
49 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
||
|
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
51 -0.00003333 0.00001093 0.00000000 0.00000000 0.00000000
|
||
|
52 0.00000000 0.00000000 -0.10074999 3.31724460 -3.69498403
|
||
|
53 0.00001093 0.00003333 0.00000000 0.00000000 0.00000000
|
||
|
54 0.00000000 0.00000000 -0.11019017 3.32567504 -3.68516985
|
||
|
55 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
||
|
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
57 0.00002648 -0.00000868 0.00000000 0.00000000 0.00000000
|
||
|
58 0.00000000 0.00000000 0.16428487 3.09848332 -3.44734021
|
||
|
59 -0.00000868 -0.00002648 0.00000000 0.00000000 0.00000000
|
||
|
60 0.00000000 0.00000000 0.17243764 3.08333044 -3.46463224
|
||
|
61 -4.80677870 1.57563662 0.00000000 0.00000000 0.00000000
|
||
|
62 0.70464612 2.14965679 0.00000000 0.00000000 0.00000000
|
||
|
63 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
||
|
64 -2.14965679 0.70464612 0.00000000 0.00000000 0.00000000
|
||
|
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
|
66 -2.14966087 0.70464746 0.00000000 0.00000000 0.00000000
|
||
|
67 1.57563662 4.80677870 0.00000000 0.00000000 0.00000000
|
||
|
68 0.00000000 0.00000000 -2.01822925 0.03444317 0.06414853
|
||
|
69 0.70464746 2.14966087 0.00000000 0.00000000 0.00000000
|
||
|
70 0.00000000 0.00000000 -4.51425049 0.07949542 0.14624745
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-up orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49993845
|
||
|
2 0.04577507
|
||
|
3 0.24407453
|
||
|
4 0.35086998
|
||
|
5 0.47819922
|
||
|
6 0.47819922
|
||
|
7 0.47968294
|
||
|
8 0.54481703
|
||
|
9 0.54481703
|
||
|
10 0.57455610
|
||
|
11 1.12810559
|
||
|
12 1.22225615
|
||
|
13 1.80850620
|
||
|
14 1.82519597
|
||
|
15 1.82519597
|
||
|
16 1.89479032
|
||
|
17 1.89479032
|
||
|
18 1.93848299
|
||
|
19 2.06814200
|
||
|
20 2.06814200
|
||
|
21 2.06815009
|
||
|
22 2.06815009
|
||
|
23 2.07178011
|
||
|
24 2.11292618
|
||
|
25 2.11292618
|
||
|
26 2.11292760
|
||
|
27 2.11292760
|
||
|
28 2.11598943
|
||
|
29 3.05839934
|
||
|
30 3.13428713
|
||
|
31 4.40740157
|
||
|
32 4.43026983
|
||
|
33 4.43026983
|
||
|
34 4.47955276
|
||
|
35 4.47955276
|
||
|
36 4.53149876
|
||
|
37 6.05500795
|
||
|
38 6.05500795
|
||
|
39 6.05500903
|
||
|
40 6.05500903
|
||
|
41 6.05500942
|
||
|
42 6.05500942
|
||
|
43 6.05509155
|
||
|
44 6.08671161
|
||
|
45 6.08671161
|
||
|
46 6.08671249
|
||
|
47 6.08671249
|
||
|
48 6.08671251
|
||
|
49 6.08671251
|
||
|
50 6.08679286
|
||
|
51 8.12084703
|
||
|
52 8.12084703
|
||
|
53 8.12084852
|
||
|
54 8.12084852
|
||
|
55 8.12209696
|
||
|
56 8.16499032
|
||
|
57 8.16499032
|
||
|
58 8.16499115
|
||
|
59 8.16499115
|
||
|
60 8.16622385
|
||
|
61 9.63982284
|
||
|
62 9.68885574
|
||
|
63 9.70003256
|
||
|
64 9.70003256
|
||
|
65 9.70552614
|
||
|
66 9.74337760
|
||
|
67 9.74337760
|
||
|
68 9.76699751
|
||
|
69 22.37864591
|
||
|
70 22.49455892
|
||
|
|
||
|
---------------------------------------
|
||
|
UHF spin-down orbital energies
|
||
|
---------------------------------------
|
||
|
1
|
||
|
1 -0.49993845
|
||
|
2 0.04577507
|
||
|
3 0.24407453
|
||
|
4 0.35086998
|
||
|
5 0.47819922
|
||
|
6 0.47819922
|
||
|
7 0.47968294
|
||
|
8 0.54481703
|
||
|
9 0.54481703
|
||
|
10 0.57455610
|
||
|
11 1.12810559
|
||
|
12 1.22225615
|
||
|
13 1.80850620
|
||
|
14 1.82519597
|
||
|
15 1.82519597
|
||
|
16 1.89479032
|
||
|
17 1.89479032
|
||
|
18 1.93848299
|
||
|
19 2.06814200
|
||
|
20 2.06814200
|
||
|
21 2.06815009
|
||
|
22 2.06815009
|
||
|
23 2.07178011
|
||
|
24 2.11292618
|
||
|
25 2.11292618
|
||
|
26 2.11292760
|
||
|
27 2.11292760
|
||
|
28 2.11598943
|
||
|
29 3.05839934
|
||
|
30 3.13428713
|
||
|
31 4.40740157
|
||
|
32 4.43026983
|
||
|
33 4.43026983
|
||
|
34 4.47955276
|
||
|
35 4.47955276
|
||
|
36 4.53149876
|
||
|
37 6.05500795
|
||
|
38 6.05500795
|
||
|
39 6.05500903
|
||
|
40 6.05500903
|
||
|
41 6.05500942
|
||
|
42 6.05500942
|
||
|
43 6.05509155
|
||
|
44 6.08671161
|
||
|
45 6.08671161
|
||
|
46 6.08671249
|
||
|
47 6.08671249
|
||
|
48 6.08671251
|
||
|
49 6.08671251
|
||
|
50 6.08679286
|
||
|
51 8.12084703
|
||
|
52 8.12084703
|
||
|
53 8.12084852
|
||
|
54 8.12084852
|
||
|
55 8.12209696
|
||
|
56 8.16499032
|
||
|
57 8.16499032
|
||
|
58 8.16499115
|
||
|
59 8.16499115
|
||
|
60 8.16622385
|
||
|
61 9.63982284
|
||
|
62 9.68885574
|
||
|
63 9.70003256
|
||
|
64 9.70003256
|
||
|
65 9.70552614
|
||
|
66 9.74337760
|
||
|
67 9.74337760
|
||
|
68 9.76699751
|
||
|
69 22.37864591
|
||
|
70 22.49455892
|
||
|
|
||
|
Total CPU time for UHF = 1.431 seconds
|
||
|
|
||
|
|
||
|
AO to MO transformation... Please be patient
|
||
|
|
||
|
Total CPU time for AO to MO transformation = 14.499 seconds
|
||
|
|
||
|
|
||
|
************************************************
|
||
|
| Configuration Interaction Singles |
|
||
|
************************************************
|
||
|
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
UCIS calculation: spin-conserved manifold
|
||
|
-------------------------------------------------------------
|
||
|
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
|
-------------------------------------------------------------
|
||
|
| 1 | 0.394763 | 10.742038 |
|
||
|
| 2 | 0.394974 | 10.747790 |
|
||
|
| 3 | 0.474346 | 12.907601 |
|
||
|
| 4 | 0.475272 | 12.932814 |
|
||
|
| 5 | 0.586793 | 15.967441 |
|
||
|
| 6 | 0.596305 | 16.226290 |
|
||
|
| 7 | 0.596688 | 16.236697 |
|
||
|
| 8 | 0.596688 | 16.236697 |
|
||
|
| 9 | 0.601938 | 16.379567 |
|
||
|
| 10 | 0.601938 | 16.379567 |
|
||
|
| 11 | 0.736868 | 20.051195 |
|
||
|
| 12 | 0.737277 | 20.062329 |
|
||
|
| 13 | 0.904903 | 24.623677 |
|
||
|
| 14 | 0.904903 | 24.623677 |
|
||
|
| 15 | 0.904926 | 24.624291 |
|
||
|
| 16 | 0.904926 | 24.624291 |
|
||
|
| 17 | 0.905000 | 24.626293 |
|
||
|
| 18 | 0.905481 | 24.639388 |
|
||
|
| 19 | 1.229034 | 33.443725 |
|
||
|
| 20 | 1.229049 | 33.444129 |
|
||
|
-------------------------------------------------------------
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Transition dipole moment (au)
|
||
|
---------------------------------------------------------------
|
||
|
# X Y Z dip. str. osc. str.
|
||
|
---------------------------------------------------------------
|
||
|
1 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 -0.000000 -0.000000 0.363996 0.132493 0.034888
|
||
|
3 0.000000 0.000000 -0.187545 0.035173 0.011123
|
||
|
4 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
5 0.000000 -0.000000 -1.259678 1.586789 0.620744
|
||
|
6 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
8 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
|
9 -0.982994 -0.905158 0.000000 1.785589 0.716542
|
||
|
10 0.905158 -0.982994 0.000000 1.785589 0.716542
|
||
|
11 -0.000000 0.000000 0.268961 0.072340 0.035537
|
||
|
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
13 -0.014674 -0.000763 0.000000 0.000216 0.000130
|
||
|
14 -0.000763 0.014674 0.000000 0.000216 0.000130
|
||
|
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 -0.031733 0.001007 0.000608
|
||
|
19 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
|
20 -0.000000 0.000000 -0.010363 0.000107 0.000088
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 1: 10.742038 eV f = 0.0000 <S**2> = 0.3065
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.684667
|
||
|
1A -> 3A = 0.167608
|
||
|
1B -> 2B = 0.684667
|
||
|
1B -> 3B = 0.167608
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 2: 10.747790 eV f = 0.0349 <S**2> = 0.3179
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.686396
|
||
|
1A -> 3A = -0.156405
|
||
|
1B -> 2B = 0.686396
|
||
|
1B -> 3B = 0.156405
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 3: 12.907601 eV f = 0.0111 <S**2> = 0.9163
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = -0.151146
|
||
|
1A -> 3A = -0.683121
|
||
|
1B -> 2B = -0.151146
|
||
|
1B -> 3B = 0.683121
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 4: 12.932814 eV f = 0.0000 <S**2> = 0.9151
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 2A = 0.164062
|
||
|
1A -> 3A = 0.680784
|
||
|
1B -> 2B = -0.164062
|
||
|
1B -> 3B = 0.680784
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 5: 15.967441 eV f = 0.6207 <S**2> = 0.9338
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = 0.398598
|
||
|
1A -> 7A = 0.540107
|
||
|
1A -> 10A = -0.201951
|
||
|
1B -> 4B = 0.398598
|
||
|
1B -> 7B = 0.540107
|
||
|
1B -> 10B = -0.201951
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 6: 16.226290 eV f = 0.0000 <S**2> = 0.9326
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = 0.407278
|
||
|
1A -> 7A = 0.534982
|
||
|
1A -> 10A = -0.203622
|
||
|
1B -> 4B = -0.407278
|
||
|
1B -> 7B = -0.534982
|
||
|
1B -> 10B = 0.203622
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 7: 16.236697 eV f = 0.0000 <S**2> = 1.0006
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.570121
|
||
|
1A -> 6A = 0.415907
|
||
|
1B -> 5B = 0.693150
|
||
|
1B -> 6B = 0.132514
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 8: 16.236697 eV f = 0.0000 <S**2> = 1.0006
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.415907
|
||
|
1A -> 6A = 0.570121
|
||
|
1B -> 5B = 0.132514
|
||
|
1B -> 6B = -0.693150
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 9: 16.379567 eV f = 0.7165 <S**2> = 0.9996
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = 0.159017
|
||
|
1A -> 6A = -0.687422
|
||
|
1B -> 5B = 0.393625
|
||
|
1B -> 6B = -0.585572
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 10: 16.379567 eV f = 0.7165 <S**2> = 0.9996
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 5A = -0.687422
|
||
|
1A -> 6A = -0.159017
|
||
|
1B -> 5B = 0.585572
|
||
|
1B -> 6B = 0.393625
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 11: 20.051195 eV f = 0.0355 <S**2> = 0.8548
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = 0.580806
|
||
|
1A -> 7A = -0.385034
|
||
|
1A -> 10A = 0.112480
|
||
|
1B -> 4B = 0.580806
|
||
|
1B -> 7B = -0.385034
|
||
|
1B -> 10B = 0.112480
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 12: 20.062329 eV f = 0.0000 <S**2> = 0.8584
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 4A = -0.574952
|
||
|
1A -> 7A = 0.392030
|
||
|
1A -> 10A = -0.117720
|
||
|
1B -> 4B = 0.574952
|
||
|
1B -> 7B = -0.392030
|
||
|
1B -> 10B = 0.117720
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 13: 24.623677 eV f = 0.0001 <S**2> = 1.0003
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.298448
|
||
|
1A -> 9A = -0.640342
|
||
|
1B -> 8B = -0.694569
|
||
|
1B -> 9B = -0.129166
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 14: 24.623677 eV f = 0.0001 <S**2> = 1.0003
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.640342
|
||
|
1A -> 9A = -0.298448
|
||
|
1B -> 8B = 0.129166
|
||
|
1B -> 9B = -0.694569
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 15: 24.624291 eV f = 0.0000 <S**2> = 0.9994
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = 0.666344
|
||
|
1A -> 9A = -0.235129
|
||
|
1B -> 8B = 0.578538
|
||
|
1B -> 9B = -0.405700
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 16: 24.624291 eV f = 0.0000 <S**2> = 0.9994
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 8A = -0.235129
|
||
|
1A -> 9A = -0.666344
|
||
|
1B -> 8B = 0.405700
|
||
|
1B -> 9B = 0.578538
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 17: 24.626293 eV f = 0.0000 <S**2> = 1.0015
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = 0.231401
|
||
|
1A -> 10A = 0.664092
|
||
|
1B -> 7B = -0.231401
|
||
|
1B -> 10B = -0.664092
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 18: 24.639388 eV f = 0.0006 <S**2> = 0.9904
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 7A = -0.226936
|
||
|
1A -> 10A = -0.665576
|
||
|
1B -> 7B = -0.226936
|
||
|
1B -> 10B = -0.665576
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 19: 33.443725 eV f = 0.0000 <S**2> = 1.0003
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = -0.702053
|
||
|
1B -> 11B = 0.702053
|
||
|
|
||
|
-------------------------------------------------------------
|
||
|
Excitation n. 20: 33.444129 eV f = 0.0001 <S**2> = 0.9998
|
||
|
-------------------------------------------------------------
|
||
|
1A -> 11A = 0.702033
|
||
|
1B -> 11B = 0.702033
|
||
|
|
||
|
Thomas-Reiche-Kuhn sum rule = 2.136332
|
||
|
|
||
|
Total CPU time for CIS = 0.006 seconds
|
||
|
|
||
|
Total CPU time for QuAcK = 16.688 seconds
|
||
|
|