2688 lines
196 KiB
Plaintext
2688 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000101 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 3.640920 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 2
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Number of spin-down electron 0
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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 2.8345891882
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------------------
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Nuclear repulsion energy = 0.3527848071
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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
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
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||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.0898900000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
2.2920000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.8380000000 1.0000000000
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
0.6620000000 1.0000000000
|
||
f-type shell with K = 1
|
||
Exponents Contraction
|
||
1.3970000000 1.0000000000
|
||
------------------
|
||
Number of shells 20
|
||
------------------
|
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|
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------------------
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Number of basis functions 70
|
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------------------
|
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|
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Scaling integrals by 1.0000000000000000
|
||
|
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Total CPU time for reading integrals = 1.195 seconds
|
||
|
||
|
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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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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.9438097931 | -0.6913999077 | 1.000000 |
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||
| 2 | -0.9603913396 | -0.6667817440 | 0.024108 |
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||
| 3 | -0.9623023842 | -0.6577215213 | 0.008292 |
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||
| 4 | -0.9625604766 | -0.6544479641 | 0.002987 |
|
||
| 5 | -0.9626018115 | -0.6532635954 | 0.001287 |
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||
| 6 | -0.9626095165 | -0.6528321079 | 0.000575 |
|
||
| 7 | -0.9626111165 | -0.6526736248 | 0.000260 |
|
||
| 8 | -0.9626114709 | -0.6526149482 | 0.000120 |
|
||
| 9 | -0.9626115522 | -0.6525930622 | 0.000056 |
|
||
| 10 | -0.9626115712 | -0.6525848435 | 0.000026 |
|
||
| 11 | -0.9626115756 | -0.6525817385 | 0.000012 |
|
||
| 12 | -0.9626115767 | -0.6525805591 | 0.000006 |
|
||
| 13 | -0.9626115770 | -0.6525801090 | 0.000003 |
|
||
| 14 | -0.9626115770 | -0.6525799365 | 0.000001 |
|
||
| 15 | -0.9626115770 | -0.6525798701 | 0.000001 |
|
||
| 16 | -0.9626115770 | -0.6525798445 | 0.000000 |
|
||
| 17 | -0.9626115770 | -0.6525798346 | 0.000000 |
|
||
| 18 | -0.9626115770 | -0.6525798308 | 0.000000 |
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||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
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Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.6204037624 au
|
||
One-electron a energy: -1.6204037624 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.1016691967 au
|
||
Kinetic a energy: 1.1016691967 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.7220729591 au
|
||
Potential a energy: -2.7220729591 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.3050073783 au
|
||
Two-electron aa energy: 0.3050073783 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.9575872090 au
|
||
Hartree aa energy: 0.9575872090 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6525798308 au
|
||
Exchange a energy: -0.6525798308 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.3153963841 au
|
||
Nuclear repulsion: 0.3527848071 au
|
||
UHF energy: -0.9626115770 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -10.596716 eV
|
||
UHF LUMO a energy: 5.995916 eV
|
||
UHF HOMOa-LUMOa gap: 16.592633 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: -0.071913 eV
|
||
UHF HOMOb-LUMOb gap : 0.000000 eV
|
||
-------------------------------------------------
|
||
S (exact) : 3.000000
|
||
S : 3.000000
|
||
<S**2> (exact) : 2.000000
|
||
<S**2> : 2.000000
|
||
-------------------------------------------------
|
||
Dipole moment (Debye)
|
||
X Y Z Tot.
|
||
-0.000000 0.000000 0.000002 0.000002
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.71173724 -0.76470497 0.09785575 -0.02031000 0.00000000
|
||
2 -0.00332085 -0.00207630 0.17328646 0.18411545 0.00000000
|
||
3 -0.03247421 -0.03029298 -1.74815703 -1.84391803 0.00000000
|
||
4 -0.08621518 -0.15998627 1.17529320 2.34058053 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.30109135
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.34654668
|
||
7 -0.00456039 0.00087108 -0.05140161 0.10668975 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.08265954
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.24610710
|
||
10 0.02578368 0.00807712 0.18434501 -0.39369337 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.59544976
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.68534395
|
||
13 0.00005786 0.01398954 -0.09422674 0.16259391 0.00000000
|
||
14 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00078803
|
||
17 0.00045489 -0.00055673 0.01678569 0.01430686 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00090700
|
||
19 0.00089584 -0.00011806 0.01508149 0.01623476 0.00000000
|
||
20 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00485002
|
||
23 0.00079563 -0.00164598 0.18680824 0.18822621 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00558222
|
||
25 0.00446592 0.00040114 0.19222699 0.17216945 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.43815858
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.22553284
|
||
28 -0.00382032 -0.00051194 -0.02951634 0.07064094 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.19595047
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.19619025
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.50430675
|
||
33 -0.00382032 -0.00051194 -0.02951634 0.07064094 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.22580881
|
||
35 -0.00767847 -0.00066487 -0.07772317 0.15394600 0.00000000
|
||
36 0.71173791 0.76470471 0.09785615 0.02031008 0.00000000
|
||
37 -0.00332081 0.00207629 0.17328679 -0.18411509 0.00000000
|
||
38 -0.03247411 0.03029349 -1.74816040 1.84391449 0.00000000
|
||
39 -0.08621559 0.15998568 1.17529773 -2.34057823 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.30109133
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.34654665
|
||
42 0.00456039 0.00087099 0.05140143 0.10668981 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.08265946
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.24610700
|
||
45 -0.02578369 0.00807739 -0.18434432 -0.39369360 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.59544969
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.68534388
|
||
48 -0.00005795 0.01398927 0.09422649 0.16259404 0.00000000
|
||
49 0.00045489 0.00055672 0.01678571 -0.01430683 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00078803
|
||
52 0.00045489 0.00055672 0.01678571 -0.01430683 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00090700
|
||
54 0.00089584 0.00011805 0.01508152 -0.01623473 0.00000000
|
||
55 0.00079563 0.00164594 0.18680858 -0.18822583 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00485002
|
||
58 0.00079563 0.00164594 0.18680858 -0.18822583 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00558223
|
||
60 0.00446593 -0.00040118 0.19222730 -0.17216905 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.43815855
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.22553282
|
||
63 0.00382032 -0.00051199 0.02951622 0.07064098 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.19595046
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.19619024
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.50430671
|
||
68 0.00382032 -0.00051199 0.02951622 0.07064098 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.22580879
|
||
70 0.00767847 -0.00066499 0.07772290 0.15394610 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 -0.02786140 0.00000000 0.00000000 -0.56596225
|
||
2 0.00000000 -0.06411166 0.00000000 0.00000000 0.05770082
|
||
3 0.00000000 0.83990828 0.00000000 0.00000000 -0.31907431
|
||
4 0.00000000 -0.36546438 0.00000000 0.00000000 -1.08436625
|
||
5 0.34654668 0.00000000 -0.12049912 -0.55966606 0.00000000
|
||
6 0.30109135 0.00000000 0.55966606 -0.12049912 0.00000000
|
||
7 0.00000000 -0.49682900 0.00000000 0.00000000 -0.73282972
|
||
8 -1.24610710 0.00000000 0.43669992 2.02828135 0.00000000
|
||
9 -1.08265954 0.00000000 -2.02828135 0.43669992 0.00000000
|
||
10 0.00000000 1.79782062 0.00000000 0.00000000 2.69451100
|
||
11 0.68534395 0.00000000 -0.27458816 -1.27534265 0.00000000
|
||
12 0.59544976 0.00000000 1.27534265 -0.27458816 0.00000000
|
||
13 0.00000000 -1.01390351 0.00000000 0.00000000 -2.46687118
|
||
14 0.00000000 -0.00329217 0.00000000 0.00000000 -0.01520242
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00090700 0.00000000 0.00013703 0.00063644 0.00000000
|
||
17 0.00000000 -0.00329217 0.00000000 0.00000000 -0.01520242
|
||
18 0.00078803 0.00000000 -0.00063644 0.00013703 0.00000000
|
||
19 0.00000000 -0.00890407 0.00000000 0.00000000 0.00429000
|
||
20 0.00000000 -0.07317254 0.00000000 0.00000000 -0.01344093
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00558222 0.00000000 -0.00102000 -0.00473747 0.00000000
|
||
23 0.00000000 -0.07317254 0.00000000 0.00000000 -0.01344093
|
||
24 -0.00485002 0.00000000 0.00473747 -0.00102000 0.00000000
|
||
25 0.00000000 -0.06144713 0.00000000 0.00000000 -0.10961358
|
||
26 0.50430675 0.00000000 -0.17430000 -0.80954776 0.00000000
|
||
27 0.19595047 0.00000000 0.36204077 -0.07794933 0.00000000
|
||
28 0.00000000 -0.31621919 0.00000000 0.00000000 -0.46871400
|
||
29 0.22553284 0.00000000 -0.07794933 -0.36204077 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.22580881 0.00000000 -0.07836751 -0.36398300 0.00000000
|
||
32 0.43815858 0.00000000 0.80954776 -0.17430000 0.00000000
|
||
33 0.00000000 -0.31621919 0.00000000 0.00000000 -0.46871400
|
||
34 0.19619025 0.00000000 0.36398300 -0.07836751 0.00000000
|
||
35 0.00000000 -0.73482329 0.00000000 0.00000000 -1.03929152
|
||
36 0.00000000 -0.02786124 0.00000000 0.00000000 0.56596272
|
||
37 0.00000000 -0.06411169 0.00000000 0.00000000 -0.05770054
|
||
38 0.00000000 0.83990848 0.00000000 0.00000000 0.31907296
|
||
39 0.00000000 -0.36546447 0.00000000 0.00000000 1.08436640
|
||
40 0.34654665 0.00000000 0.12049913 0.55966610 0.00000000
|
||
41 0.30109133 0.00000000 -0.55966610 0.12049913 0.00000000
|
||
42 0.00000000 0.49682905 0.00000000 0.00000000 -0.73282969
|
||
43 -1.24610700 0.00000000 -0.43669996 -2.02828150 0.00000000
|
||
44 -1.08265946 0.00000000 2.02828150 -0.43669996 0.00000000
|
||
45 0.00000000 -1.79782080 0.00000000 0.00000000 2.69451089
|
||
46 0.68534388 0.00000000 0.27458818 1.27534273 0.00000000
|
||
47 0.59544969 0.00000000 -1.27534273 0.27458818 0.00000000
|
||
48 0.00000000 1.01390358 0.00000000 0.00000000 -2.46687116
|
||
49 0.00000000 -0.00329217 0.00000000 0.00000000 0.01520243
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00090700 0.00000000 0.00013703 0.00063644 0.00000000
|
||
52 0.00000000 -0.00329217 0.00000000 0.00000000 0.01520243
|
||
53 -0.00078803 0.00000000 -0.00063644 0.00013703 0.00000000
|
||
54 0.00000000 -0.00890407 0.00000000 0.00000000 -0.00428999
|
||
55 0.00000000 -0.07317257 0.00000000 0.00000000 0.01344113
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00558223 0.00000000 -0.00102000 -0.00473747 0.00000000
|
||
58 0.00000000 -0.07317257 0.00000000 0.00000000 0.01344113
|
||
59 0.00485002 0.00000000 0.00473747 -0.00102000 0.00000000
|
||
60 0.00000000 -0.06144715 0.00000000 0.00000000 0.10961379
|
||
61 0.50430671 0.00000000 0.17430002 0.80954782 0.00000000
|
||
62 0.19595046 0.00000000 -0.36204079 0.07794934 0.00000000
|
||
63 0.00000000 0.31621922 0.00000000 0.00000000 -0.46871398
|
||
64 0.22553282 0.00000000 0.07794934 0.36204079 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.22580879 0.00000000 0.07836751 0.36398303 0.00000000
|
||
67 0.43815855 0.00000000 -0.80954782 0.17430002 0.00000000
|
||
68 0.00000000 0.31621922 0.00000000 0.00000000 -0.46871398
|
||
69 0.19619024 0.00000000 -0.36398303 0.07836751 0.00000000
|
||
70 0.00000000 0.73482336 0.00000000 0.00000000 -1.03929147
|
||
11 12 13 14 15
|
||
1 2.00679772 -1.87132433 0.27947441 0.00000000 0.00000000
|
||
2 0.96160883 -1.25260955 0.10391569 0.00000000 0.00000000
|
||
3 -4.63263680 6.15865459 -0.56172042 0.00000000 0.00000000
|
||
4 0.37057714 -0.70729692 0.03216161 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -1.34901220 -0.27458022
|
||
6 0.00000000 0.00000000 0.00000000 0.27458022 -1.34901220
|
||
7 -0.13797915 0.17388965 1.40600330 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 5.10887453 1.03986893
|
||
9 0.00000000 0.00000000 0.00000000 -1.03986893 5.10887453
|
||
10 0.54898920 -0.67396356 -5.40625744 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.96515288 -0.19644884
|
||
12 0.00000000 0.00000000 0.00000000 0.19644884 -0.96515288
|
||
13 -0.06923052 1.25896038 1.16724009 0.00000000 0.00000000
|
||
14 0.04443464 -0.03046485 -0.00913696 0.00000000 0.00000000
|
||
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|
||
70 3.79599170 -2.48317938 1.85328893 -0.13017352 0.93941083
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.53433458 0.50449650 0.03177507 0.16406153 0.00000000
|
||
2 -0.00544567 0.04900150 0.25271872 -0.28112133 0.00000000
|
||
3 -0.41470587 -0.75614537 -2.01355924 2.13798693 0.00000000
|
||
4 0.36143426 1.41217814 1.14538721 -1.98991694 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.49521765
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.10959681
|
||
7 0.00137923 0.04820600 -0.05405242 -0.13709030 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 1.80006925
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.39837401
|
||
10 0.00234631 -0.18433666 0.19651992 0.49916381 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.92290793
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.20424910
|
||
13 0.01636340 0.08126492 -0.08978517 -0.23741008 0.00000000
|
||
14 0.00497783 0.00743737 0.01810277 -0.01479839 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00119711
|
||
17 0.00497783 0.00743737 0.01810277 -0.01479839 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00026493
|
||
19 0.00493170 0.00780286 0.01618519 -0.01681200 0.00000000
|
||
20 0.03825892 0.07953303 0.22034421 -0.22328537 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00882063
|
||
23 0.03825892 0.07953303 0.22034421 -0.22328537 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00195210
|
||
25 0.04163904 0.07212305 0.22895765 -0.20544278 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.72289578
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.07154717
|
||
28 0.00081099 0.03264724 -0.03072696 -0.08980855 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.32328882
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.32334954
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.15998434
|
||
33 0.00081099 0.03264724 -0.03072696 -0.08980855 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.07156061
|
||
35 0.00046236 0.07103379 -0.08165993 -0.19565719 0.00000000
|
||
36 0.53433441 -0.50449634 0.03177505 -0.16406136 0.00000000
|
||
37 -0.00544567 -0.04900156 0.25271867 0.28112156 0.00000000
|
||
38 -0.41470606 0.75614596 -2.01355837 -2.13798816 0.00000000
|
||
39 0.36143466 -1.41217862 1.14538588 1.98991734 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.49521779
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.10959684
|
||
42 -0.00137924 0.04820588 0.05405248 -0.13709027 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 1.80006981
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.39837413
|
||
45 -0.00234628 -0.18433623 -0.19652017 0.49916368 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.92290819
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.20424916
|
||
48 -0.01636336 0.08126472 0.08978522 -0.23741010 0.00000000
|
||
49 0.00497783 -0.00743737 0.01810276 0.01479840 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00119712
|
||
52 0.00497783 -0.00743737 0.01810276 0.01479840 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00026493
|
||
54 0.00493171 -0.00780287 0.01618518 0.01681201 0.00000000
|
||
55 0.03825894 -0.07953310 0.22034411 0.22328551 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00882065
|
||
58 0.03825894 -0.07953310 0.22034411 0.22328551 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00195210
|
||
60 0.04163905 -0.07212313 0.22895757 0.20544291 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.72289599
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.07154719
|
||
63 -0.00081100 0.03264717 0.03072700 -0.08980853 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.32328892
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.32334964
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.15998439
|
||
68 -0.00081100 0.03264717 0.03072700 -0.08980853 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.07156063
|
||
70 -0.00046237 0.07103361 0.08166002 -0.19565714 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.06903759 0.00000000 0.00000000 0.37881729
|
||
2 0.00000000 0.09239715 0.00000000 0.00000000 -0.22562598
|
||
3 0.00000000 -0.95940399 0.00000000 0.00000000 1.16442185
|
||
4 0.00000000 0.35192345 0.00000000 0.00000000 0.88754076
|
||
5 0.10959681 0.00000000 -0.62143409 -0.01776324 0.00000000
|
||
6 0.49521765 0.00000000 0.01776324 -0.62143409 0.00000000
|
||
7 0.00000000 0.56807743 0.00000000 0.00000000 0.78047375
|
||
8 -0.39837401 0.00000000 2.27208222 0.06494583 0.00000000
|
||
9 -1.80006925 0.00000000 -0.06494583 2.27208222 0.00000000
|
||
10 0.00000000 -2.08374164 0.00000000 0.00000000 -2.88998234
|
||
11 0.20424910 0.00000000 -1.35247397 -0.03865949 0.00000000
|
||
12 0.92290793 0.00000000 0.03865949 -1.35247397 0.00000000
|
||
13 0.00000000 1.08040507 0.00000000 0.00000000 2.64979982
|
||
14 0.00000000 0.00378831 0.00000000 0.00000000 0.01217848
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00026493 0.00000000 0.00093035 0.00002659 0.00000000
|
||
17 0.00000000 0.00378831 0.00000000 0.00000000 0.01217848
|
||
18 0.00119711 0.00000000 -0.00002659 0.00093035 0.00000000
|
||
19 0.00000000 0.00985437 0.00000000 0.00000000 -0.01102336
|
||
20 0.00000000 0.08809321 0.00000000 0.00000000 -0.08770769
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00195210 0.00000000 -0.00930883 -0.00026609 0.00000000
|
||
23 0.00000000 0.08809321 0.00000000 0.00000000 -0.08770769
|
||
24 -0.00882063 0.00000000 0.00026609 -0.00930883 0.00000000
|
||
25 0.00000000 0.07653289 0.00000000 0.00000000 0.04256495
|
||
26 0.15998434 0.00000000 -0.90098128 -0.02575390 0.00000000
|
||
27 0.32328882 0.00000000 0.01151749 -0.40293108 0.00000000
|
||
28 0.00000000 0.36321085 0.00000000 0.00000000 0.49906817
|
||
29 0.07154717 0.00000000 -0.40293108 -0.01151749 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.07156061 0.00000000 -0.40514268 -0.01158071 0.00000000
|
||
32 0.72289578 0.00000000 0.02575390 -0.90098128 0.00000000
|
||
33 0.00000000 0.36321085 0.00000000 0.00000000 0.49906817
|
||
34 0.32334954 0.00000000 0.01158071 -0.40514268 0.00000000
|
||
35 0.00000000 0.84319328 0.00000000 0.00000000 1.10886488
|
||
36 0.00000000 0.06903781 0.00000000 0.00000000 -0.37881720
|
||
37 0.00000000 0.09239711 0.00000000 0.00000000 0.22562606
|
||
38 0.00000000 -0.95940376 0.00000000 0.00000000 -1.16442238
|
||
39 0.00000000 0.35192369 0.00000000 0.00000000 -0.88754061
|
||
40 0.10959684 0.00000000 0.62143404 0.01776324 0.00000000
|
||
41 0.49521779 0.00000000 -0.01776324 0.62143404 0.00000000
|
||
42 0.00000000 -0.56807765 0.00000000 0.00000000 0.78047367
|
||
43 -0.39837413 0.00000000 -2.27208209 -0.06494583 0.00000000
|
||
44 -1.80006981 0.00000000 0.06494583 -2.27208209 0.00000000
|
||
45 0.00000000 2.08374247 0.00000000 0.00000000 -2.88998210
|
||
46 0.20424916 0.00000000 1.35247385 0.03865949 0.00000000
|
||
47 0.92290819 0.00000000 -0.03865949 1.35247385 0.00000000
|
||
48 0.00000000 -1.08040572 0.00000000 0.00000000 2.64979962
|
||
49 0.00000000 0.00378831 0.00000000 0.00000000 -0.01217847
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00026493 0.00000000 0.00093034 0.00002659 0.00000000
|
||
52 0.00000000 0.00378831 0.00000000 0.00000000 -0.01217847
|
||
53 -0.00119712 0.00000000 -0.00002659 0.00093034 0.00000000
|
||
54 0.00000000 0.00985437 0.00000000 0.00000000 0.01102336
|
||
55 0.00000000 0.08809320 0.00000000 0.00000000 0.08770773
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00195210 0.00000000 -0.00930880 -0.00026609 0.00000000
|
||
58 0.00000000 0.08809320 0.00000000 0.00000000 0.08770773
|
||
59 0.00882065 0.00000000 0.00026609 -0.00930880 0.00000000
|
||
60 0.00000000 0.07653289 0.00000000 0.00000000 -0.04256488
|
||
61 0.15998439 0.00000000 0.90098121 0.02575390 0.00000000
|
||
62 0.32328892 0.00000000 -0.01151749 0.40293105 0.00000000
|
||
63 0.00000000 -0.36321099 0.00000000 0.00000000 0.49906812
|
||
64 0.07154719 0.00000000 0.40293105 0.01151749 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.07156063 0.00000000 0.40514265 0.01158071 0.00000000
|
||
67 0.72289599 0.00000000 -0.02575390 0.90098121 0.00000000
|
||
68 0.00000000 -0.36321099 0.00000000 0.00000000 0.49906812
|
||
69 0.32334964 0.00000000 -0.01158071 0.40514265 0.00000000
|
||
70 0.00000000 -0.84319359 0.00000000 0.00000000 1.10886478
|
||
11 12 13 14 15
|
||
1 -2.05233938 1.99824223 0.37033419 0.00000000 0.00000000
|
||
2 -0.94084486 1.22680399 0.13879526 0.00000000 0.00000000
|
||
3 4.56096082 -6.02908737 -0.74269388 0.00000000 0.00000000
|
||
4 -0.29385419 0.69382716 0.03233478 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 1.34935162 0.20839206
|
||
6 0.00000000 0.00000000 0.00000000 -0.20839206 1.34935162
|
||
7 0.19885192 -0.08332061 1.41539585 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -5.08476199 -0.78528384
|
||
9 0.00000000 0.00000000 0.00000000 0.78528384 -5.08476199
|
||
10 -0.78207224 0.33939405 -5.41541217 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.93549249 0.14447621
|
||
12 0.00000000 0.00000000 0.00000000 -0.14447621 0.93549249
|
||
13 0.13139990 -0.98214399 1.12237016 0.00000000 0.00000000
|
||
14 -0.04686773 0.03345257 -0.00639930 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.04314909 0.00666389
|
||
17 -0.04686773 0.03345257 -0.00639930 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 -0.00666389 0.04314909
|
||
19 -0.04106413 0.05343700 0.01702417 0.00000000 0.00000000
|
||
20 -0.69673916 0.82948894 0.12119460 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.33868327 -0.05230579
|
||
23 -0.69673916 0.82948894 0.12119460 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.05230579 -0.33868327
|
||
25 -0.77238682 0.67078965 -0.03463806 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 1.99387892 0.30793199
|
||
27 0.00000000 0.00000000 0.00000000 -0.13771137 0.89168976
|
||
28 0.11966978 -0.04639157 0.91563830 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.89168976 0.13771137
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.88702307 0.13699066
|
||
32 0.00000000 0.00000000 0.00000000 -0.30793199 1.99387892
|
||
33 0.11966978 -0.04639157 0.91563830 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 -0.13699066 0.88702307
|
||
35 0.30267056 -0.11859508 2.13619598 0.00000000 0.00000000
|
||
36 -2.05233718 -1.99824454 0.37033414 0.00000000 0.00000000
|
||
37 -0.94084346 -1.22680505 0.13879526 0.00000000 0.00000000
|
||
38 4.56095392 6.02909252 -0.74269395 0.00000000 0.00000000
|
||
39 -0.29385337 -0.69382746 0.03233480 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 1.34935123 0.20839200
|
||
41 0.00000000 0.00000000 0.00000000 -0.20839200 1.34935123
|
||
42 -0.19885175 -0.08332084 -1.41539587 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -5.08476045 -0.78528360
|
||
44 0.00000000 0.00000000 0.00000000 0.78528360 -5.08476045
|
||
45 0.78207153 0.33939491 5.41541218 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.93549210 0.14447615
|
||
47 0.00000000 0.00000000 0.00000000 -0.14447615 0.93549210
|
||
48 -0.13139859 -0.98214414 -1.12237008 0.00000000 0.00000000
|
||
49 -0.04686770 -0.03345263 -0.00639929 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.04314909 -0.00666389
|
||
52 -0.04686770 -0.03345263 -0.00639929 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00666389 -0.04314909
|
||
54 -0.04106407 -0.05343705 0.01702418 0.00000000 0.00000000
|
||
55 -0.69673827 -0.82948977 0.12119462 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.33868323 0.05230579
|
||
58 -0.69673827 -0.82948977 0.12119462 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 -0.05230579 0.33868323
|
||
60 -0.77238612 -0.67079058 -0.03463798 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 1.99387834 0.30793190
|
||
62 0.00000000 0.00000000 0.00000000 -0.13771133 0.89168950
|
||
63 -0.11966967 -0.04639170 -0.91563831 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.89168950 0.13771133
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.88702282 0.13699062
|
||
67 0.00000000 0.00000000 0.00000000 -0.30793190 1.99387834
|
||
68 -0.11966967 -0.04639170 -0.91563831 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 -0.13699062 0.88702282
|
||
70 -0.30267031 -0.11859543 -2.13619600 0.00000000 0.00000000
|
||
16 17 18 19 20
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 1.65727240 -0.18160628 0.00000000 0.00000000 -0.84471422
|
||
6 -0.18160628 -1.65727240 0.00000000 0.00000000 0.09596136
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 -6.28630222 0.68886200 0.00000000 0.00000000 3.18932616
|
||
9 0.68886200 6.28630222 0.00000000 0.00000000 -0.36231435
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 1.34636670 -0.14753679 0.00000000 0.00000000 -0.46635288
|
||
12 -0.14753679 -1.34636670 0.00000000 0.00000000 0.05297870
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 0.00000000 0.00000000 -0.09208808 -0.00001836 0.00000000
|
||
15 0.00000000 0.00000000 0.00002120 -0.10633416 0.00000000
|
||
16 -0.00058343 0.00006393 0.00000000 0.00000000 0.07778533
|
||
17 0.00000000 0.00000000 0.09208808 0.00001836 0.00000000
|
||
18 0.00006393 0.00058343 0.00000000 0.00000000 -0.00883658
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.00000000 0.00000000 0.63812120 0.00012723 0.00000000
|
||
21 0.00000000 0.00000000 -0.00014691 0.73683889 0.00000000
|
||
22 0.02432137 -0.00266517 0.00000000 0.00000000 -0.57434715
|
||
23 0.00000000 0.00000000 -0.63812120 -0.00012723 0.00000000
|
||
24 -0.00266517 -0.02432137 0.00000000 0.00000000 0.06524708
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 2.43200003 -0.26650205 0.00000000 0.00000000 -1.25422461
|
||
27 -0.11918334 -1.08762348 0.00000000 0.00000000 0.06372017
|
||
28 0.00000000 0.00000000 0.01097813 0.00000219 0.00000000
|
||
29 1.08762348 -0.11918334 0.00000000 0.00000000 -0.56090630
|
||
30 0.00000000 0.00000000 -0.00000253 0.01267645 0.00000000
|
||
31 1.09569143 -0.12006744 0.00000000 0.00000000 -0.55701311
|
||
32 -0.26650205 -2.43200003 0.00000000 0.00000000 0.14248263
|
||
33 0.00000000 0.00000000 -0.01097813 -0.00000219 0.00000000
|
||
34 -0.12006744 -1.09569143 0.00000000 0.00000000 0.06327789
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 -1.65727287 0.18160634 0.00000000 0.00000000 -0.84471426
|
||
41 0.18160634 1.65727287 0.00000000 0.00000000 0.09596137
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 6.28630392 -0.68886219 0.00000000 0.00000000 3.18932625
|
||
44 -0.68886219 -6.28630392 0.00000000 0.00000000 -0.36231436
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 -1.34636695 0.14753682 0.00000000 0.00000000 -0.46635291
|
||
47 0.14753682 1.34636695 0.00000000 0.00000000 0.05297870
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 0.00000000 0.00000000 -0.09208808 -0.00001836 0.00000000
|
||
50 0.00000000 0.00000000 0.00002120 -0.10633415 0.00000000
|
||
51 -0.00058341 0.00006393 0.00000000 0.00000000 -0.07778534
|
||
52 0.00000000 0.00000000 0.09208808 0.00001836 0.00000000
|
||
53 0.00006393 0.00058341 0.00000000 0.00000000 0.00883658
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.00000000 0.00000000 0.63812113 0.00012723 0.00000000
|
||
56 0.00000000 0.00000000 -0.00014691 0.73683881 0.00000000
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49 -0.75494562 0.00000000 0.00000000 -0.47693116 -0.51891592
|
||
50 -0.05025187 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 -0.26166043 0.85500753 0.00000000 0.00000000
|
||
52 0.75494562 0.00000000 0.00000000 -0.47693116 -0.51891592
|
||
53 0.00000000 -0.85500753 -0.26166043 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.82821411 0.65912944
|
||
55 0.39373134 0.00000000 0.00000000 0.47334767 0.82726444
|
||
56 0.02620816 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.20509845 -0.67018433 0.00000000 0.00000000
|
||
58 -0.39373134 0.00000000 0.00000000 0.47334767 0.82726444
|
||
59 0.00000000 0.67018433 0.20509845 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 -0.30384133 -1.47888105
|
||
61 0.00000000 0.09385620 -0.30668663 0.00000000 0.00000000
|
||
62 0.00000000 0.13715443 0.04197377 0.00000000 0.00000000
|
||
63 -0.05284389 0.00000000 0.00000000 0.27240648 -1.77292004
|
||
64 0.00000000 0.04197377 -0.13715443 0.00000000 0.00000000
|
||
65 -0.00351748 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -0.07387926 0.24140953 0.00000000 0.00000000
|
||
67 0.00000000 0.30668663 0.09385620 0.00000000 0.00000000
|
||
68 0.05284389 0.00000000 0.00000000 0.27240648 -1.77292004
|
||
69 0.00000000 -0.24140953 -0.07387926 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.90412982 -2.44466210
|
||
61 62 63 64 65
|
||
1 6.34741264 0.00000000 0.00000000 0.00000000 0.00000000
|
||
2 -1.31875733 0.00000000 0.00000000 0.00000000 0.00000000
|
||
3 -4.32210391 0.00000000 0.00000000 0.00000000 0.00000000
|
||
4 -1.67454804 0.00000000 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 -0.90912421 -0.16337466 -1.07349476 0.16859189
|
||
6 0.00000000 0.16337466 -0.90912421 0.16859189 1.07349476
|
||
7 0.82400620 0.00000000 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 6.16323229 1.10756702 6.73781653 -1.05817120
|
||
9 0.00000000 -1.10756702 6.16323229 -1.05817120 -6.73781653
|
||
10 -5.15468599 0.00000000 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 -0.42903104 -0.07709926 -0.55997729 0.08794419
|
||
12 0.00000000 0.07709926 -0.42903104 0.08794419 0.55997729
|
||
13 0.37447161 0.00000000 0.00000000 0.00000000 0.00000000
|
||
14 -0.32281824 0.00000000 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 -0.03021592 -0.00542997 0.01921527 -0.00301775
|
||
17 -0.32281824 0.00000000 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00542997 -0.03021592 -0.00301775 -0.01921527
|
||
19 -0.15925161 0.00000000 0.00000000 0.00000000 0.00000000
|
||
20 0.47840794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00152135 0.00027339 0.01072718 -0.00168470
|
||
23 0.47840794 0.00000000 0.00000000 0.00000000 0.00000000
|
||
24 0.00000000 -0.00027339 0.00152135 -0.00168470 -0.01072718
|
||
25 0.36770421 0.00000000 0.00000000 0.00000000 0.00000000
|
||
26 0.00000000 -3.47000874 -0.62357981 -3.74647946 0.58838300
|
||
27 0.00000000 0.27887337 -1.55183508 0.26313288 1.67547655
|
||
28 1.36279383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
29 0.00000000 -1.55183508 -0.27887337 -1.67547655 0.26313288
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 -1.56827291 -0.28182734 -1.62568470 0.25531309
|
||
32 0.00000000 0.62357981 -3.47000874 0.58838300 3.74647946
|
||
33 1.36279383 0.00000000 0.00000000 0.00000000 0.00000000
|
||
34 0.00000000 0.28182734 -1.56827291 0.25531309 1.62568470
|
||
35 2.81127446 0.00000000 0.00000000 0.00000000 0.00000000
|
||
36 6.34741142 0.00000000 0.00000000 0.00000000 0.00000000
|
||
37 -1.31875701 0.00000000 0.00000000 0.00000000 0.00000000
|
||
38 -4.32210363 0.00000000 0.00000000 0.00000000 0.00000000
|
||
39 -1.67454773 0.00000000 0.00000000 0.00000000 0.00000000
|
||
40 0.00000000 -0.90911853 -0.16337364 1.07349949 -0.16859264
|
||
41 0.00000000 0.16337364 -0.90911853 -0.16859264 -1.07349949
|
||
42 -0.82400710 0.00000000 0.00000000 0.00000000 0.00000000
|
||
43 0.00000000 6.16319684 1.10756065 -6.73784884 1.05817628
|
||
44 0.00000000 -1.10756065 6.16319684 1.05817628 6.73784884
|
||
45 5.15468892 0.00000000 0.00000000 0.00000000 0.00000000
|
||
46 0.00000000 -0.42902810 -0.07709873 0.55997954 -0.08794455
|
||
47 0.00000000 0.07709873 -0.42902810 -0.08794455 -0.55997954
|
||
48 -0.37447120 0.00000000 0.00000000 0.00000000 0.00000000
|
||
49 -0.32281830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.03021602 0.00542999 0.01921513 -0.00301773
|
||
52 -0.32281830 0.00000000 0.00000000 0.00000000 0.00000000
|
||
53 0.00000000 -0.00542999 0.03021602 -0.00301773 -0.01921513
|
||
54 -0.15925117 0.00000000 0.00000000 0.00000000 0.00000000
|
||
55 0.47840808 0.00000000 0.00000000 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 -0.00152128 -0.00027338 0.01072718 -0.00168470
|
||
58 0.47840808 0.00000000 0.00000000 0.00000000 0.00000000
|
||
59 0.00000000 0.00027338 -0.00152128 -0.00168470 -0.01072718
|
||
60 0.36770311 0.00000000 0.00000000 0.00000000 0.00000000
|
||
61 0.00000000 -3.46998904 -0.62357627 3.74649766 -0.58838585
|
||
62 0.00000000 0.27887179 -1.55182627 -0.26313415 -1.67548469
|
||
63 -1.36279462 0.00000000 0.00000000 0.00000000 0.00000000
|
||
64 0.00000000 -1.55182627 -0.27887179 1.67548469 -0.26313415
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 -1.56826436 -0.28182580 1.62569292 -0.25531438
|
||
67 0.00000000 0.62357627 -3.46998904 -0.58838585 -3.74649766
|
||
68 -1.36279462 0.00000000 0.00000000 0.00000000 0.00000000
|
||
69 0.00000000 0.28182580 -1.56826436 -0.25531438 -1.62569292
|
||
70 -2.81127526 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 -6.93771883 7.78905965 5.08914263 -54.56529967 -56.18224048
|
||
2 1.31239757 -1.76225532 -1.27670419 26.43070625 27.03187573
|
||
3 4.56824533 -4.91663877 -2.82173047 31.97783809 33.67639426
|
||
4 1.91473947 -2.12227044 -1.15211721 15.45100054 15.57040858
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 1.91659737 -0.77967505 -0.24865333 0.10105453 0.65165796
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 -8.41998018 4.40301208 -1.64655085 -0.27080921 -2.40228870
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.40156177 -0.28431096 0.91453743 -0.02985275 0.28155229
|
||
14 0.33325826 -0.21364878 -0.06111374 -3.53058083 -3.60659049
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.33325826 -0.21364878 -0.06111374 -3.53058083 -3.60659049
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.56763959 -0.62356911 -0.54593335 -3.45970826 -3.58307962
|
||
20 -0.35033759 0.38793050 0.11535762 -3.28152103 -3.44289831
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.35033759 0.38793050 0.11535762 -3.28152103 -3.44289831
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 -1.42201779 0.57849667 1.45008963 -3.25175475 -3.85248385
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 2.03636118 -1.18197823 0.30370183 0.11240339 0.50266056
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
33 2.03636118 -1.18197823 0.30370183 0.11240339 0.50266056
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 3.74132231 -2.38698277 1.83150609 0.13044993 0.93980992
|
||
36 6.93762712 7.78914259 -5.08914477 -54.56529059 56.18224930
|
||
37 -1.31237676 -1.76227096 1.27670464 26.43070189 -27.03187999
|
||
38 -4.56818748 -4.91669349 2.82173188 31.97783265 -33.67639943
|
||
39 -1.91471448 -2.12229334 1.15211778 15.45099803 -15.57041108
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 1.91658791 0.77969762 -0.24865320 -0.10105443 0.65165798
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -8.41992675 -4.40311160 -1.64655192 0.27080886 -2.40228876
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 0.40155832 0.28431584 0.91453752 0.02985280 0.28155229
|
||
49 -0.33325582 -0.21365281 0.06111382 -3.53058025 3.60659106
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 -0.33325582 -0.21365281 0.06111382 -3.53058025 3.60659106
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 -0.56763212 -0.62357581 0.54593346 -3.45970768 3.58308018
|
||
55 0.35033307 0.38793473 -0.11535775 -3.28152048 3.44289884
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 0.35033307 0.38793473 -0.11535775 -3.28152048 3.44289884
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 1.42201091 0.57851334 -1.45008977 -3.25175413 3.85248437
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
68 2.03634683 1.18200228 0.30370211 -0.11240332 0.50266058
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 3.74129335 2.38702713 1.83150669 -0.13044979 0.93980995
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.62096686
|
||
2 -0.38942215
|
||
3 0.22034587
|
||
4 0.26852214
|
||
5 0.39523023
|
||
6 0.39523023
|
||
7 0.54293550
|
||
8 0.61303854
|
||
9 0.61303854
|
||
10 0.91503490
|
||
11 1.11575673
|
||
12 1.17627586
|
||
13 1.61707626
|
||
14 1.70612251
|
||
15 1.70612251
|
||
16 1.91160192
|
||
17 1.91160192
|
||
18 1.93879523
|
||
19 1.93879523
|
||
20 1.94148329
|
||
21 1.94148329
|
||
22 2.19226537
|
||
23 2.19226537
|
||
24 2.25287267
|
||
25 2.53140511
|
||
26 2.69619770
|
||
27 2.69619770
|
||
28 3.02770419
|
||
29 3.07475115
|
||
30 3.65484888
|
||
31 4.39003454
|
||
32 4.39003454
|
||
33 4.50631246
|
||
34 4.50631246
|
||
35 4.53091367
|
||
36 4.83949073
|
||
37 5.66156324
|
||
38 5.66156324
|
||
39 5.82982763
|
||
40 5.82982763
|
||
41 5.90603780
|
||
42 6.01856969
|
||
43 6.01856969
|
||
44 6.07551674
|
||
45 6.07551674
|
||
46 6.29731443
|
||
47 6.29731443
|
||
48 6.98913370
|
||
49 6.98913370
|
||
50 8.04389507
|
||
51 8.06635543
|
||
52 8.06635543
|
||
53 8.17274634
|
||
54 8.17274634
|
||
55 8.20038711
|
||
56 8.20038711
|
||
57 8.58650359
|
||
58 8.58650359
|
||
59 8.80530641
|
||
60 9.20448477
|
||
61 9.56397898
|
||
62 9.69137785
|
||
63 9.69137785
|
||
64 9.73567126
|
||
65 9.73567126
|
||
66 9.87442057
|
||
67 9.89376051
|
||
68 10.26002737
|
||
69 22.56021005
|
||
70 23.53979272
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.00264274
|
||
2 0.13103356
|
||
3 0.30327567
|
||
4 0.41355082
|
||
5 0.46800333
|
||
6 0.46800333
|
||
7 0.63959102
|
||
8 0.67857047
|
||
9 0.67857047
|
||
10 0.97644634
|
||
11 1.20726066
|
||
12 1.26150191
|
||
13 1.70610192
|
||
14 1.76911196
|
||
15 1.76911196
|
||
16 1.98517719
|
||
17 1.98517719
|
||
18 1.98554294
|
||
19 1.98554294
|
||
20 2.00254937
|
||
21 2.00254937
|
||
22 2.23799389
|
||
23 2.23799389
|
||
24 2.32868045
|
||
25 2.58284755
|
||
26 2.73920005
|
||
27 2.73920005
|
||
28 3.10965225
|
||
29 3.14194394
|
||
30 3.70843525
|
||
31 4.44281289
|
||
32 4.44281289
|
||
33 4.55529548
|
||
34 4.55529548
|
||
35 4.57832503
|
||
36 4.88201482
|
||
37 5.69722889
|
||
38 5.69722889
|
||
39 5.86470373
|
||
40 5.86470373
|
||
41 5.94633822
|
||
42 6.05170895
|
||
43 6.05170895
|
||
44 6.10842588
|
||
45 6.10842588
|
||
46 6.33001129
|
||
47 6.33001129
|
||
48 7.02293615
|
||
49 7.02293615
|
||
50 8.08456526
|
||
51 8.11320478
|
||
52 8.11320478
|
||
53 8.21947547
|
||
54 8.21947547
|
||
55 8.24632567
|
||
56 8.24632567
|
||
57 8.62886744
|
||
58 8.62886744
|
||
59 8.84982070
|
||
60 9.24660818
|
||
61 9.61890791
|
||
62 9.73712457
|
||
63 9.73712457
|
||
64 9.78087077
|
||
65 9.78087077
|
||
66 9.92673989
|
||
67 9.94811974
|
||
68 10.30506642
|
||
69 22.57369325
|
||
70 23.55337647
|
||
|
||
Total CPU time for UHF = 1.490 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.112 seconds
|
||
|
||
|
||
************************************************
|
||
| One-shot G0W0 calculation |
|
||
| *** Unrestricted version *** |
|
||
************************************************
|
||
|
||
Tamm-Dancoff approximation activated!
|
||
|
||
|
||
-------------------------------------------------------------
|
||
RPA@UHF calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.622813 | 16.947604 |
|
||
| 2 | 0.685741 | 18.659958 |
|
||
| 3 | 0.806445 | 21.944479 |
|
||
| 4 | 0.806445 | 21.944479 |
|
||
| 5 | 0.868756 | 23.640045 |
|
||
| 6 | 0.909520 | 24.749306 |
|
||
| 7 | 0.985065 | 26.804975 |
|
||
| 8 | 1.012555 | 27.553037 |
|
||
| 9 | 1.012555 | 27.553037 |
|
||
| 10 | 1.091545 | 29.702441 |
|
||
| 11 | 1.091545 | 29.702441 |
|
||
| 12 | 1.198814 | 32.621383 |
|
||
| 13 | 1.258592 | 34.248031 |
|
||
| 14 | 1.258592 | 34.248031 |
|
||
| 15 | 1.345683 | 36.617906 |
|
||
| 16 | 1.528860 | 41.602386 |
|
||
| 17 | 1.565682 | 42.604369 |
|
||
| 18 | 1.594735 | 43.394948 |
|
||
| 19 | 1.785134 | 48.575973 |
|
||
| 20 | 1.829923 | 49.794733 |
|
||
-------------------------------------------------------------
|
||
|
||
*** Quasiparticle energies obtained by linearization ***
|
||
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
Unrestricted one-shot G0W0 calculation (eV)
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| | e_HF | Sig_c | Z | e_QP |
|
||
| #| up dw | up dw | up dw | up dw |
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
| 1| -16.897369 -0.071913| 0.327016 -1.113410| 0.950510 0.974347| -16.586537 -1.156760|
|
||
| 2| -10.596716 3.565605| -0.025165 -0.632030| 0.965176 0.984900| -10.621005 2.943118|
|
||
| 3| 5.995916 8.252551| -0.163124 -0.878241| 0.994105 0.972224| 5.833754 7.398704|
|
||
| 4| 7.306859 11.253291| -0.149279 -1.336327| 0.993869 0.955758| 7.158496 9.976086|
|
||
| 5| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551|
|
||
| 6| 10.754762 12.735019| -0.414613 -0.726331| 0.986428 0.975406| 10.345776 12.026551|
|
||
| 7| 14.774028 17.404158| -0.477917 -0.864203| 0.985127 0.958725| 14.303218 16.575625|
|
||
| 8| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415|
|
||
| 9| 16.681628 18.464843| -0.384696 -0.747258| 0.986956 0.946698| 16.301950 17.757415|
|
||
| 10| 24.899368 26.570458| -0.623240 -1.080293| 0.908109 0.394845| 24.333398 26.143911|
|
||
| 11| 30.361287 32.851236| -0.678549 -0.803860| 0.623412 0.529943| 29.938272 32.425236|
|
||
| 12| 32.008096 34.327215| -1.116454 -3.211917| 0.444070 0.179782| 31.512312 33.749771|
|
||
| 13| 44.002886 46.425398| -0.617148 -0.558996| 0.774605 0.480709| 43.524840 46.156683|
|
||
| 14| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866|
|
||
| 15| 46.425958 48.139989| -1.195479 -1.112525| 0.525728 0.491785| 45.797461 47.592866|
|
||
| 16| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694|
|
||
| 17| 52.017338 54.019423| -1.559928 -1.791250| 0.478491 0.541928| 51.270926 53.048694|
|
||
| 18| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285|
|
||
| 19| 52.757305 54.029375| -0.202280 -0.180436| 0.797680 0.704354| 52.595951 53.902285|
|
||
| 20| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014|
|
||
| 21| 52.830451 54.492144| -0.493893 -0.612198| 0.903140 0.892081| 52.384397 53.946014|
|
||
| 22| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965|
|
||
| 23| 59.654579 60.898916| -0.747084 -0.913079| 0.941869 0.914434| 58.950923 60.063965|
|
||
| 24| 61.303788 63.366623| -2.101957 -0.731790| 0.211811 0.186943| 60.858571 63.229820|
|
||
| 25| 68.883042 70.282862| -0.759140 -0.309192| 0.705669 0.141118| 68.347340 70.239229|
|
||
| 26| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605|
|
||
| 27| 73.367276 74.537430| -1.347117 -1.395020| 0.523743 0.404170| 72.661734 73.973605|
|
||
| 28| 82.388027 84.617948| -3.674215 3.257516| 0.042022 0.105002| 82.233628 84.959993|
|
||
| 29| 83.668241 85.496649| 1.443470 1.527061| 0.411866 0.376075| 84.262757 86.070939|
|
||
| 30| 99.453504 100.911663| 0.755708 1.313193| 0.147726 0.259654| 99.565142 101.252639|
|
||
| 31| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894|
|
||
| 32| 119.458924 120.895097| -0.574994 -0.548476| 0.825594 0.658557| 118.984213 120.533894|
|
||
| 33| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903|
|
||
| 34| 122.623008 123.955904| -0.791990 -0.838420| 0.871143 0.802701| 121.933072 123.282903|
|
||
| 35| 123.292441 124.582570| -0.613703 -0.600004| 0.716293 0.687657| 122.852850 124.169973|
|
||
| 36| 131.689250 132.846390| -1.068598 -1.095676| 0.652518 0.809533| 130.991971 131.959404|
|
||
| 37| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620|
|
||
| 38| 154.058983 155.029494| 1.789188 0.542430| 0.138685 0.103470| 154.307116 155.085620|
|
||
| 39| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628|
|
||
| 40| 158.637690 159.586717| -0.633205 -0.656006| 0.939560 0.936103| 158.042756 158.972628|
|
||
| 41| 160.711474 161.808105| -0.411408 -0.354716| 0.838864 0.790756| 160.366359 161.527611|
|
||
| 42| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902|
|
||
| 43| 163.773623 164.675388| -0.818693 -0.859185| 0.957313 0.954959| 162.989877 163.854902|
|
||
| 44| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290|
|
||
| 45| 165.323231 166.218735| -0.868738 -0.913562| 0.954747 0.951709| 164.493806 165.349290|
|
||
| 46| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829|
|
||
| 47| 171.358654 172.248381| -0.485337 -0.959619| 0.468601 0.633118| 171.131224 171.640829|
|
||
| 48| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607|
|
||
| 49| 190.184015 191.103827| -0.877529 -0.847103| 0.840087 0.833688| 189.446815 190.397607|
|
||
| 50| 218.885534 219.992226| -0.895951 -1.051653| 0.440782 0.398399| 218.490615 219.573249|
|
||
| 51| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051|
|
||
| 52| 219.496711 220.771547| -2.289141 -2.510619| 0.557678 0.604033| 218.220108 219.255051|
|
||
| 53| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804|
|
||
| 54| 222.391756 223.663320| -2.996642 -3.481941| 0.376474 0.360579| 221.263597 222.407804|
|
||
| 55| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960|
|
||
| 56| 223.143899 224.393951| -1.991525 -2.154169| 0.749734 0.732529| 221.650785 222.815960|
|
||
| 57| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612|
|
||
| 58| 233.650664 234.803443| -1.103548 -1.781167| 0.170816 0.161597| 233.462160 234.515612|
|
||
| 59| 239.604592 240.815887| -2.010225 -2.042377| 0.811833 0.791532| 237.972624 239.199280|
|
||
| 60| 250.466788 251.613025| -1.144229 -2.779211| 0.224266 0.364442| 250.210176 250.600165|
|
||
| 61| 260.249124 261.743816| -2.896826 -1.949571| 0.322312 0.182246| 259.315441 261.388515|
|
||
| 62| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847|
|
||
| 63| 263.715824 264.960655| -1.718367 -1.803943| 0.870163 0.865221| 262.220565 263.399847|
|
||
| 64| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259|
|
||
| 65| 264.921109 266.151050| -2.093270 -2.191082| 0.432421 0.417050| 264.015935 265.237259|
|
||
| 66| 268.696670 270.120351| -2.150282 -2.451445| 0.563736 0.359177| 267.484477 269.239848|
|
||
| 67| 269.222936 270.702127| -1.350232 -1.964583| 0.349056 0.532125| 268.751629 269.656722|
|
||
| 68| 279.189565 280.415140| -2.907988 -2.670395| 0.432708 0.354961| 277.931254 279.467254|
|
||
| 69| 613.894584 614.261481| -0.924213 -0.927134| 0.969071 0.968857| 612.998956 613.363221|
|
||
| 70| 640.550386 640.920019| -14.696883 -14.815182| 0.014760 0.014560| 640.333462 640.704309|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -1.156760 eV
|
||
UG0W0 HOMO-LUMO gap : -1.156760 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -0.992768 au
|
||
RPA@UG0W0 correlation energy: -0.030156 au
|
||
GM@UG0W0 total energy : -1.020087 au
|
||
GM@UG0W0 correlation energy: -0.057475 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | -0.077570 | -2.110791 |
|
||
| 2 | 0.025713 | 0.699677 |
|
||
| 3 | 0.252571 | 6.872804 |
|
||
| 4 | 0.347040 | 9.443444 |
|
||
| 5 | 0.396094 | 10.778265 |
|
||
| 6 | 0.426407 | 11.603120 |
|
||
| 7 | 0.475546 | 12.940256 |
|
||
| 8 | 0.475546 | 12.940256 |
|
||
| 9 | 0.597756 | 16.265763 |
|
||
| 10 | 0.616793 | 16.783804 |
|
||
| 11 | 0.616793 | 16.783804 |
|
||
| 12 | 0.646603 | 17.594959 |
|
||
| 13 | 0.675042 | 18.368840 |
|
||
| 14 | 0.773882 | 21.058397 |
|
||
| 15 | 0.773882 | 21.058397 |
|
||
| 16 | 0.839560 | 22.845587 |
|
||
| 17 | 0.932843 | 25.383946 |
|
||
| 18 | 0.932843 | 25.383946 |
|
||
| 19 | 1.042085 | 28.356574 |
|
||
| 20 | 1.185006 | 32.245658 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: -2.110791 eV f = 0.0000 <S**2> = 0.0158
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.207789
|
||
1A -> 4B = -0.176204
|
||
2A -> 1B = 0.925311
|
||
2A -> 3B = -0.251968
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.699677 eV f = 0.0000 <S**2> = 1.9963
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.677403
|
||
1A -> 3B = 0.228323
|
||
2A -> 2B = 0.587656
|
||
2A -> 4B = 0.366661
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 6.872804 eV f = 0.0000 <S**2> = 0.1639
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.630452
|
||
1A -> 3B = -0.177459
|
||
1A -> 7B = 0.101627
|
||
2A -> 2B = 0.743357
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 9.443444 eV f = 0.0000 <S**2> = 0.7966
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.326960
|
||
1A -> 4B = 0.309387
|
||
2A -> 1B = 0.362529
|
||
2A -> 3B = 0.805895
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 10.778265 eV f = 0.0000 <S**2> = 0.3175
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.815630
|
||
1A -> 4B = 0.210476
|
||
2A -> 1B = 0.102598
|
||
2A -> 3B = -0.470952
|
||
2A -> 7B = 0.238404
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 11.603120 eV f = 0.0000 <S**2> = 0.9112
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.319380
|
||
1A -> 3B = -0.288979
|
||
2A -> 2B = 0.291189
|
||
2A -> 4B = -0.844035
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 12.940256 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.127508
|
||
1A -> 9B = -0.116952
|
||
2A -> 5B = -0.836707
|
||
2A -> 6B = -0.516472
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 12.940256 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = 0.116952
|
||
1A -> 9B = 0.127508
|
||
2A -> 5B = -0.516472
|
||
2A -> 6B = 0.836707
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.265763 eV f = 0.0000 <S**2> = 0.9687
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.201073
|
||
1A -> 3B = -0.896026
|
||
1A -> 7B = 0.115890
|
||
2A -> 2B = -0.101132
|
||
2A -> 4B = 0.353958
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.783804 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.729247
|
||
1A -> 6B = 0.188816
|
||
2A -> 8B = 0.652018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.783804 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.188816
|
||
1A -> 6B = 0.729247
|
||
2A -> 9B = 0.652018
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 17.594959 eV f = 0.0000 <S**2> = 0.9875
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.365941
|
||
1A -> 4B = -0.346329
|
||
2A -> 7B = -0.854843
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 18.368840 eV f = 0.0000 <S**2> = 0.8960
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.224586
|
||
1A -> 4B = -0.825143
|
||
1A -> 10B = -0.126446
|
||
2A -> 3B = 0.234534
|
||
2A -> 7B = 0.434288
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 21.058397 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.400643
|
||
1A -> 6B = 0.517618
|
||
2A -> 8B = -0.565779
|
||
2A -> 9B = -0.499116
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 21.058397 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.517618
|
||
1A -> 6B = -0.400643
|
||
2A -> 8B = -0.499116
|
||
2A -> 9B = 0.565779
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.845587 eV f = 0.0000 <S**2> = 0.9709
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.124224
|
||
1A -> 7B = 0.910137
|
||
2A -> 10B = -0.373544
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 25.383946 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.964884
|
||
1A -> 9B = -0.181642
|
||
2A -> 5B = -0.163383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 25.383946 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.181642
|
||
1A -> 9B = 0.964884
|
||
2A -> 6B = -0.163383
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 28.356574 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 7B = 0.368478
|
||
1A -> 11B = 0.101212
|
||
2A -> 10B = 0.913883
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 32.245658 eV f = 0.0000 <S**2> = 0.9966
|
||
-------------------------------------------------------------
|
||
1A -> 4B = -0.138429
|
||
1A -> 10B = 0.406643
|
||
1A -> 12B = 0.262054
|
||
2A -> 11B = 0.856291
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 0.000000
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
|
||
Tr@BSE@UG0W0 correlation energy = -0.0000000000
|
||
Tr@BSE@UG0W0 total energy = -0.9626115770
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.473 seconds
|
||
|
||
Total CPU time for QuAcK = 18.271 seconds
|
||
|