2689 lines
196 KiB
Plaintext
2689 lines
196 KiB
Plaintext
210 significant shell pairs computed in 0.000095 seconds
|
||
0
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Computed Electron repulsion integrals Integrals in parallel in 3.500622 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 4.4408563948
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------------------
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Nuclear repulsion energy = 0.2251817918
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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
|
||
p-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2920000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
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||
2.0620000000 1.0000000000
|
||
d-type shell with K = 1
|
||
Exponents Contraction
|
||
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
|
||
0.0898900000 0.2961330000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.7977000000 1.0000000000
|
||
s-type shell with K = 1
|
||
Exponents Contraction
|
||
0.2581000000 1.0000000000
|
||
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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Number of basis functions 70
|
||
------------------
|
||
|
||
Scaling integrals by 1.0000000000000000
|
||
|
||
Total CPU time for reading integrals = 1.134 seconds
|
||
|
||
|
||
Lowdin orthogonalization
|
||
|
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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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----------------------------------------------------------
|
||
| 1 | -0.9830691782 | -0.6387038807 | 1.000000 |
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||
| 2 | -0.9943850228 | -0.6354902067 | 0.021072 |
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||
| 3 | -0.9957306420 | -0.6338111329 | 0.007874 |
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||
| 4 | -0.9959028498 | -0.6331372523 | 0.002918 |
|
||
| 5 | -0.9959257040 | -0.6328764427 | 0.001076 |
|
||
| 6 | -0.9959287916 | -0.6327758737 | 0.000396 |
|
||
| 7 | -0.9959292127 | -0.6327370647 | 0.000146 |
|
||
| 8 | -0.9959292705 | -0.6327220760 | 0.000054 |
|
||
| 9 | -0.9959292785 | -0.6327162843 | 0.000020 |
|
||
| 10 | -0.9959292796 | -0.6327140458 | 0.000007 |
|
||
| 11 | -0.9959292797 | -0.6327131805 | 0.000003 |
|
||
| 12 | -0.9959292797 | -0.6327128460 | 0.000001 |
|
||
| 13 | -0.9959292798 | -0.6327127167 | 0.000000 |
|
||
| 14 | -0.9959292798 | -0.6327126667 | 0.000000 |
|
||
| 15 | -0.9959292798 | -0.6327126473 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
|
||
Summary
|
||
-------------------------------------------------
|
||
One-electron energy: -1.4407761356 au
|
||
One-electron a energy: -1.4407761356 au
|
||
One-electron b energy: 0.0000000000 au
|
||
Kinetic energy: 1.0218265523 au
|
||
Kinetic a energy: 1.0218265523 au
|
||
Kinetic b energy: 0.0000000000 au
|
||
Potential energy: -2.4626026879 au
|
||
Potential a energy: -2.4626026879 au
|
||
Potential b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.2196650641 au
|
||
Two-electron aa energy: 0.2196650641 au
|
||
Two-electron ab energy: 0.0000000000 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.8523777114 au
|
||
Hartree aa energy: 0.8523777114 au
|
||
Hartree ab energy: 0.0000000000 au
|
||
Hartree bb energy: 0.0000000000 au
|
||
Exchange energy: -0.6327126473 au
|
||
Exchange a energy: -0.6327126473 au
|
||
Exchange b energy: 0.0000000000 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.2211110715 au
|
||
Nuclear repulsion: 0.2251817918 au
|
||
UHF energy: -0.9959292798 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -12.702793 eV
|
||
UHF LUMO a energy: 6.647493 eV
|
||
UHF HOMOa-LUMOa gap: 19.350286 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: 0.000000 eV
|
||
UHF LUMO b energy: 0.564945 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 -0.000000 0.000000
|
||
-------------------------------------------------
|
||
|
||
-----------------------------------------
|
||
UHF spin-up orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.69210149 -0.74648428 0.05988056 -0.06842722 -0.13197043
|
||
2 -0.00479073 0.00265321 0.17626097 -0.18576356 0.00858359
|
||
3 -0.00454687 0.00016238 -1.89016404 1.90814504 -0.08560292
|
||
4 -0.02484368 -0.02371648 1.28038027 -1.81717714 0.08760864
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
7 -0.00031443 -0.00007078 -0.04925177 -0.00622030 0.39441935
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
10 0.00301267 0.00262593 0.18070552 0.03182091 -1.41197943
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
13 0.00384777 0.00431413 -0.12973991 -0.01532985 0.87095259
|
||
14 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
17 0.00053170 -0.00050920 0.01721186 -0.01704112 -0.00141106
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
19 0.00038166 -0.00049719 0.01792324 -0.01490034 0.00293434
|
||
20 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
23 -0.00036231 -0.00091118 0.20119061 -0.19440533 0.01303032
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
25 0.00125089 0.00006444 0.19161471 -0.20696266 0.00533160
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
28 -0.00042015 -0.00023056 -0.03277879 -0.00501119 0.25792502
|
||
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 -0.00042015 -0.00023056 -0.03277879 -0.00501119 0.25792502
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
35 -0.00077677 -0.00047244 -0.07207435 -0.01080740 0.57253668
|
||
36 0.69210147 0.74648446 0.05988066 0.06842728 -0.13197043
|
||
37 -0.00479071 -0.00265321 0.17626088 0.18576366 0.00858352
|
||
38 -0.00454686 -0.00016226 -1.89016303 -1.90814611 -0.08560231
|
||
39 -0.02484384 0.02371627 1.28037931 1.81717785 0.08760811
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
42 0.00031445 -0.00007077 0.04925177 -0.00622036 -0.39441928
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
45 -0.00301271 0.00262588 -0.18070551 0.03182114 1.41197917
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
48 -0.00384772 0.00431418 0.12973990 -0.01532998 -0.87095238
|
||
49 0.00053170 0.00050920 0.01721185 0.01704113 -0.00141107
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
52 0.00053170 0.00050920 0.01721185 0.01704113 -0.00141107
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
54 0.00038165 0.00049719 0.01792324 0.01490035 0.00293434
|
||
55 -0.00036231 0.00091117 0.20119051 0.19440544 0.01303026
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
58 -0.00036231 0.00091117 0.20119051 0.19440544 0.01303026
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
60 0.00125089 -0.00006445 0.19161460 0.20696277 0.00533153
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
63 0.00042016 -0.00023055 0.03277879 -0.00501124 -0.25792497
|
||
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 0.00042016 -0.00023055 0.03277879 -0.00501124 -0.25792497
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
70 0.00077679 -0.00047242 0.07207435 -0.01080749 -0.57253658
|
||
6 7 8 9 10
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.24072825
|
||
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.08899771
|
||
3 0.00000000 0.00000000 0.00000000 0.00000000 0.79824494
|
||
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.78438243
|
||
5 0.33336359 0.38606285 0.27524968 -0.43277759 0.00000000
|
||
6 0.38606285 -0.33336359 -0.43277759 -0.27524968 0.00000000
|
||
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.59490027
|
||
8 -1.20406591 -1.39440877 -0.99271216 1.56085039 0.00000000
|
||
9 -1.39440877 1.20406591 1.56085039 0.99271216 0.00000000
|
||
10 0.00000000 0.00000000 0.00000000 0.00000000 2.15741409
|
||
11 0.66769441 0.77324584 0.58580699 -0.92106967 0.00000000
|
||
12 0.77324584 -0.66769441 -0.92106967 -0.58580699 0.00000000
|
||
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.41742839
|
||
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00518534
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00159919 -0.00185200 0.00155900 -0.00245123 0.00000000
|
||
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00518534
|
||
18 -0.00185200 0.00159919 -0.00245123 -0.00155900 0.00000000
|
||
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.01006352
|
||
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.09187363
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00869144 0.01006541 -0.00837889 0.01317421 0.00000000
|
||
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.09187363
|
||
24 0.01006541 -0.00869144 0.01317421 0.00837889 0.00000000
|
||
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.04594401
|
||
26 0.48558245 0.56234499 0.39978193 -0.62858077 0.00000000
|
||
27 0.25148832 -0.21715907 -0.28110987 -0.17878791 0.00000000
|
||
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072140
|
||
29 0.21715907 0.25148832 0.17878791 -0.28110987 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.21784554 0.25228331 0.17814284 -0.28009561 0.00000000
|
||
32 0.56234499 -0.48558245 -0.62858077 -0.39978193 0.00000000
|
||
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072140
|
||
34 0.25228331 -0.21784554 -0.28009561 -0.17814284 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.85450958
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 0.24072815
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.08899766
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.79824469
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.78438240
|
||
40 0.33336339 0.38606262 -0.27524987 0.43277789 0.00000000
|
||
41 0.38606262 -0.33336339 0.43277789 0.27524987 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.59490036
|
||
43 -1.20406519 -1.39440794 0.99271285 -1.56085147 0.00000000
|
||
44 -1.39440794 1.20406519 -1.56085147 -0.99271285 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 2.15741440
|
||
46 0.66769397 0.77324532 -0.58580735 0.92107024 0.00000000
|
||
47 0.77324532 -0.66769397 0.92107024 0.58580735 0.00000000
|
||
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.41742855
|
||
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00518534
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00159919 0.00185200 0.00155900 -0.00245123 0.00000000
|
||
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00518534
|
||
53 0.00185200 -0.00159919 -0.00245123 -0.00155900 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.01006351
|
||
55 0.00000000 0.00000000 0.00000000 0.00000000 0.09187358
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00869145 -0.01006542 -0.00837888 0.01317419 0.00000000
|
||
58 0.00000000 0.00000000 0.00000000 0.00000000 0.09187358
|
||
59 -0.01006542 0.00869145 0.01317419 0.00837888 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.04594399
|
||
61 0.48558216 0.56234465 -0.39978220 0.62858120 0.00000000
|
||
62 0.25148817 -0.21715894 0.28111006 0.17878804 0.00000000
|
||
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072145
|
||
64 0.21715894 0.25148817 -0.17878804 0.28111006 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.21784541 0.25228316 -0.17814296 0.28009580 0.00000000
|
||
67 0.56234465 -0.48558216 0.62858120 0.39978220 0.00000000
|
||
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.38072145
|
||
69 0.25228316 -0.21784541 0.28009580 0.17814296 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.85450970
|
||
11 12 13 14 15
|
||
1 -1.98427916 2.02671846 0.00000000 0.00000000 0.00000000
|
||
2 -0.88608288 1.00540561 0.00000000 0.00000000 0.00000000
|
||
3 4.55889548 -4.97060928 0.00000000 0.00000000 0.00000000
|
||
4 -0.39044141 0.65499100 0.00000000 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 -1.33846368 0.66423687 -1.20731343
|
||
6 0.00000000 0.00000000 -0.66423687 -1.33846368 -1.02408062
|
||
7 -0.15561804 -0.16624837 0.00000000 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 5.08123786 -2.52165642 4.58416024
|
||
9 0.00000000 0.00000000 2.52165642 5.08123786 3.88842663
|
||
10 0.56615367 0.61360474 0.00000000 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 -0.91724608 0.45520000 -0.91192302
|
||
12 0.00000000 0.00000000 -0.45520000 -0.91724608 -0.77352133
|
||
13 -0.18874913 -0.23647404 0.00000000 0.00000000 0.00000000
|
||
14 -0.03663797 0.04532377 0.00000000 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.02337341 -0.01159948 -0.01918431
|
||
17 -0.03663797 0.04532377 0.00000000 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.01159948 0.02337341 -0.01627273
|
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28 0.01529104 0.00000000 0.00000000 0.00000184 0.00064043
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29 0.00000000 0.01479283 -0.02468919 0.00000000 0.00000000
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30 0.00000000 0.00000000 0.00000000 -0.00073950 0.00000213
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33 0.01529104 0.00000000 0.00000000 -0.00000184 -0.00064043
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34 0.00000000 0.03266495 0.01957160 0.00000000 0.00000000
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43 0.00000000 -0.09215248 0.15380224 0.00000000 0.00000000
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44 0.00000000 -0.15380224 -0.09215248 0.00000000 0.00000000
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45 0.09320958 0.00000000 0.00000000 0.00000000 0.00000000
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46 0.00000000 0.02279830 -0.03805030 0.00000000 0.00000000
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47 0.00000000 0.03805030 0.02279830 0.00000000 0.00000000
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48 -0.02978702 0.00000000 0.00000000 0.00000000 0.00000000
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49 -0.43753863 0.00000000 0.00000000 0.00215511 0.74909652
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51 0.00000000 -0.44294607 0.73927577 0.00000000 0.00000000
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52 -0.43753863 0.00000000 0.00000000 -0.00215511 -0.74909652
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53 0.00000000 -0.73927577 -0.44294607 0.00000000 0.00000000
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54 0.84632326 0.00000000 0.00000000 0.00000000 0.00000000
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55 0.15677915 0.00000000 0.00000000 -0.00104724 -0.36401006
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56 0.00000000 0.00000000 0.00000000 0.42032261 -0.00120924
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57 0.00000000 0.21092668 -0.35203605 0.00000000 0.00000000
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58 0.15677915 0.00000000 0.00000000 0.00104724 0.36401006
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59 0.00000000 0.35203605 0.21092668 0.00000000 0.00000000
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60 -0.43767217 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.03307785 -0.05520684 0.00000000 0.00000000
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62 0.00000000 0.02468925 0.01479286 0.00000000 0.00000000
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63 -0.01529110 0.00000000 0.00000000 -0.00000184 -0.00064044
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64 0.00000000 0.01479286 -0.02468925 0.00000000 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00073952 -0.00000213
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66 0.00000000 0.01957165 -0.03266502 0.00000000 0.00000000
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67 0.00000000 0.05520684 0.03307785 0.00000000 0.00000000
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68 -0.01529110 0.00000000 0.00000000 0.00000184 0.00064044
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69 0.00000000 0.03266502 0.01957165 0.00000000 0.00000000
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70 -0.07775661 0.00000000 0.00000000 0.00000000 0.00000000
|
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56 57 58 59 60
|
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1 0.00000000 0.00000000 0.00000000 0.00000000 0.72362451
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.35194815
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.07883260
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.16445714
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5 0.00000000 0.00000000 0.09176948 0.01274799 0.00000000
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6 0.00000000 0.00000000 0.01274799 -0.09176948 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 0.36344594
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8 0.00000000 0.00000000 -0.25194144 -0.03499799 0.00000000
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9 0.00000000 0.00000000 -0.03499799 0.25194144 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 -1.24563149
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11 0.00000000 0.00000000 0.06512109 0.00904618 0.00000000
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12 0.00000000 0.00000000 0.00904618 -0.06512109 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 0.40165921
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14 -0.01015207 0.74965489 0.00000000 0.00000000 0.43676434
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15 -0.86562691 -0.01172260 0.00000000 0.00000000 0.00000000
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16 0.00000000 0.00000000 -0.86164242 -0.11969349 0.00000000
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17 0.01015207 -0.74965489 0.00000000 0.00000000 0.43676434
|
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18 0.00000000 0.00000000 -0.11969349 0.86164242 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 -0.90371117
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20 0.00495805 -0.36611482 0.00000000 0.00000000 -0.31838541
|
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21 0.42275298 0.00572506 0.00000000 0.00000000 0.00000000
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22 0.00000000 0.00000000 0.43394927 0.06028127 0.00000000
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23 -0.00495805 0.36611482 0.00000000 0.00000000 -0.31838541
|
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24 0.00000000 0.00000000 0.06028127 -0.43394927 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.48393916
|
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26 0.00000000 0.00000000 0.08766168 0.01217736 0.00000000
|
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27 0.00000000 0.00000000 0.00544588 -0.03920350 0.00000000
|
||
28 0.00001328 -0.00098063 0.00000000 0.00000000 0.18424789
|
||
29 0.00000000 0.00000000 0.03920350 0.00544588 0.00000000
|
||
30 0.00113234 0.00001533 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 0.05379280 0.00747253 0.00000000
|
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32 0.00000000 0.00000000 0.01217736 -0.08766168 0.00000000
|
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33 -0.00001328 0.00098063 0.00000000 0.00000000 0.18424789
|
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34 0.00000000 0.00000000 0.00747253 -0.05379280 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 0.55175318
|
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36 0.00000000 0.00000000 0.00000000 0.00000000 -0.72362440
|
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.35194811
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.07883259
|
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39 0.00000000 0.00000000 0.00000000 0.00000000 0.16445709
|
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40 0.00000000 0.00000000 -0.09176940 -0.01274798 0.00000000
|
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41 0.00000000 0.00000000 -0.01274798 0.09176940 0.00000000
|
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42 0.00000000 0.00000000 0.00000000 0.00000000 0.36344596
|
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43 0.00000000 0.00000000 0.25194122 0.03499796 0.00000000
|
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44 0.00000000 0.00000000 0.03499796 -0.25194122 0.00000000
|
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45 0.00000000 0.00000000 0.00000000 0.00000000 -1.24563150
|
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46 0.00000000 0.00000000 -0.06512103 -0.00904617 0.00000000
|
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47 0.00000000 0.00000000 -0.00904617 0.06512103 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.40165920
|
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49 0.01015225 -0.74966822 0.00000000 0.00000000 -0.43676451
|
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50 0.86564230 0.01172281 0.00000000 0.00000000 0.00000000
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51 0.00000000 0.00000000 -0.86164384 -0.11969368 0.00000000
|
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52 -0.01015225 0.74966822 0.00000000 0.00000000 -0.43676451
|
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53 0.00000000 0.00000000 -0.11969368 0.86164384 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 0.90371150
|
||
55 -0.00495813 0.36612130 0.00000000 0.00000000 0.31838548
|
||
56 -0.42276046 -0.00572516 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.43394994 0.06028137 0.00000000
|
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58 0.00495813 -0.36612130 0.00000000 0.00000000 0.31838548
|
||
59 0.00000000 0.00000000 0.06028137 -0.43394994 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.48393932
|
||
61 0.00000000 0.00000000 -0.08766162 -0.01217735 0.00000000
|
||
62 0.00000000 0.00000000 -0.00544588 0.03920347 0.00000000
|
||
63 0.00001328 -0.00098062 0.00000000 0.00000000 0.18424789
|
||
64 0.00000000 0.00000000 -0.03920347 -0.00544588 0.00000000
|
||
65 0.00113233 0.00001533 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.05379276 -0.00747252 0.00000000
|
||
67 0.00000000 0.00000000 -0.01217735 0.08766162 0.00000000
|
||
68 -0.00001328 0.00098062 0.00000000 0.00000000 0.18424789
|
||
69 0.00000000 0.00000000 -0.00747252 0.05379276 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.55175318
|
||
61 62 63 64 65
|
||
1 6.81643018 -10.30013270 -8.00661728 0.00000000 -0.00000000
|
||
2 -1.50971468 2.21719978 1.83297333 0.00000000 0.00000000
|
||
3 -4.51059138 6.97503570 5.29204696 0.00000000 0.00000000
|
||
4 -1.82021545 2.66184305 2.13384048 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.90851564 -0.29197523
|
||
6 0.00000000 0.00000000 0.00000000 0.29197523 0.90851564
|
||
7 0.72244017 0.05428347 0.73722625 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 -6.05334359 1.94540006
|
||
9 0.00000000 0.00000000 0.00000000 -1.94540006 -6.05334359
|
||
10 -4.79592970 -0.35450541 -4.57364882 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.43326221 -0.13924013
|
||
12 0.00000000 0.00000000 0.00000000 0.13924013 0.43326221
|
||
13 0.35782890 0.07788179 0.34122856 0.00000000 0.00000000
|
||
14 -0.26464881 0.46406652 0.31956167 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01355833 -0.00435732
|
||
17 -0.26464881 0.46406652 0.31956167 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00435732 0.01355833
|
||
19 -0.32676183 0.36744738 0.29374994 0.00000000 0.00000000
|
||
20 0.42720205 -0.73846782 -0.53372839 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.01433837 0.00460801
|
||
23 0.42720205 -0.73846782 -0.53372839 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00460801 -0.01433837
|
||
25 0.47375183 -0.63437683 -0.54548952 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.40569040 -1.09450756
|
||
27 0.00000000 0.00000000 0.00000000 0.48947866 1.52307105
|
||
28 1.19478281 0.07123740 1.13156621 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.52307105 -0.48947866
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.51614678 -0.48725336
|
||
32 0.00000000 0.00000000 0.00000000 1.09450756 3.40569040
|
||
33 1.19478281 0.07123740 1.13156621 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.48725336 1.51614678
|
||
35 2.69230800 0.20337893 2.51925327 0.00000000 0.00000000
|
||
36 6.81625721 10.30016798 -8.00671922 0.00000000 -0.00000000
|
||
37 -1.50967742 -2.21720702 1.83299531 0.00000000 0.00000000
|
||
38 -4.51047418 -6.97505908 5.29211602 0.00000000 0.00000000
|
||
39 -1.82017086 -2.66185252 2.13386674 0.00000000 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.90850894 -0.29197308
|
||
41 0.00000000 0.00000000 0.00000000 0.29197308 0.90850894
|
||
42 -0.72244023 0.05426411 -0.73722606 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 -6.05330033 1.94538616
|
||
44 0.00000000 0.00000000 0.00000000 -1.94538616 -6.05330033
|
||
45 4.79593052 -0.35438005 4.57364804 0.00000000 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.43325882 -0.13923904
|
||
47 0.00000000 0.00000000 0.00000000 0.13923904 0.43325882
|
||
48 -0.35782971 0.07787244 -0.34122891 0.00000000 0.00000000
|
||
49 -0.26464104 -0.46406781 0.31956624 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.01355849 0.00435737
|
||
52 -0.26464104 -0.46406781 0.31956624 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00435737 -0.01355849
|
||
54 -0.32675567 -0.36744995 0.29375358 0.00000000 0.00000000
|
||
55 0.42718964 0.73846971 -0.53373568 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.01433852 -0.00460806
|
||
58 0.42718964 0.73846971 -0.53373568 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00460806 0.01433852
|
||
60 0.47374113 0.63437938 -0.54549583 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.40566631 -1.09449982
|
||
62 0.00000000 0.00000000 0.00000000 0.48947520 1.52306028
|
||
63 -1.19478276 0.07120624 -1.13156587 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.52306028 -0.48947520
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.51613594 -0.48724988
|
||
67 0.00000000 0.00000000 0.00000000 1.09449982 3.40566631
|
||
68 -1.19478276 0.07120624 -1.13156587 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.48724988 1.51613594
|
||
70 -2.69230861 0.20330903 -2.51925293 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.74290953 -54.24067956 -54.76253880
|
||
2 0.00000000 0.00000000 -0.19676855 26.29453466 26.43353084
|
||
3 0.00000000 0.00000000 -0.56772406 31.94619904 32.53143410
|
||
4 0.00000000 0.00000000 -0.05280337 15.30992298 15.25083709
|
||
5 -0.85702261 0.54474096 0.00000000 0.00000000 0.00000000
|
||
6 -0.54474096 -0.85702261 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.19239594 0.09578842 -0.01582007
|
||
8 5.54823653 -3.52657170 0.00000000 0.00000000 0.00000000
|
||
9 3.52657170 5.54823653 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.18853318 -0.31934304 0.02960390
|
||
11 -0.43354316 0.27556883 0.00000000 0.00000000 0.00000000
|
||
12 -0.27556883 -0.43354316 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.68551323 0.01512878 0.04973203
|
||
14 0.00000000 0.00000000 -0.00169634 -3.51139443 -3.52650465
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.01906186 -0.01211610 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00169634 -3.51139443 -3.52650465
|
||
18 0.01211610 0.01906186 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03238584 -3.50112703 -3.56298245
|
||
20 0.00000000 0.00000000 0.04385745 -3.26815850 -3.38463019
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.01882791 0.01196740 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.04385745 -3.26815850 -3.38463019
|
||
24 -0.01196740 -0.01882791 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.10356777 -3.32662229 -3.28543378
|
||
26 -3.09009261 1.96412556 0.00000000 0.00000000 0.00000000
|
||
27 -0.87838365 -1.38193143 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.75619996 0.06586676 -0.01476910
|
||
29 -1.38193143 0.87838365 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -1.38997812 0.88349830 0.00000000 0.00000000 0.00000000
|
||
32 -1.96412556 -3.09009261 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.75619996 0.06586676 -0.01476910
|
||
34 -0.88349830 -1.38997812 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.94100907 0.12944076 -0.00090874
|
||
36 0.00000000 0.00000000 -0.74290962 -54.24066022 54.76255794
|
||
37 0.00000000 0.00000000 0.19676852 26.29452533 -26.43354013
|
||
38 0.00000000 0.00000000 0.56772412 31.94618755 -32.53144537
|
||
39 0.00000000 0.00000000 0.05280339 15.30991759 -15.25084250
|
||
40 0.85702815 -0.54474448 0.00000000 0.00000000 0.00000000
|
||
41 0.54474448 0.85702815 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.19239685 -0.09578842 -0.01582004
|
||
43 -5.54827349 3.52659519 0.00000000 0.00000000 0.00000000
|
||
44 -3.52659519 -5.54827349 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.18853916 0.31934305 0.02960379
|
||
46 0.43354581 -0.27557051 0.00000000 0.00000000 0.00000000
|
||
47 0.27557051 0.43354581 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.68551367 -0.01512876 0.04973203
|
||
49 0.00000000 0.00000000 0.00169634 -3.51139319 3.52650589
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.01906178 -0.01211605 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00169634 -3.51139319 3.52650589
|
||
53 0.01211605 0.01906178 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03238589 -3.50112577 3.56298369
|
||
55 0.00000000 0.00000000 -0.04385743 -3.26815730 3.38463134
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.01882782 0.01196734 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.04385743 -3.26815730 3.38463134
|
||
59 -0.01196734 -0.01882782 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.10356778 -3.32662113 3.28543496
|
||
61 3.09011341 -1.96413878 0.00000000 0.00000000 0.00000000
|
||
62 0.87838956 1.38194073 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.75620145 -0.06586676 -0.01476908
|
||
64 1.38194073 -0.87838956 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 1.38998738 -0.88350418 0.00000000 0.00000000 0.00000000
|
||
67 1.96413878 3.09011341 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.75620145 -0.06586676 -0.01476908
|
||
69 0.88350418 1.38998738 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.94101240 -0.12944076 -0.00090869
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 0.49640838 -0.55071951 0.03955321 -0.05943376 0.00000000
|
||
2 0.00661247 -0.02632932 0.26016418 0.27226423 0.00000000
|
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.48054853
|
||
61 0.00000000 0.00000000 0.08880517 0.00762324 0.00000000
|
||
62 0.00000000 0.00000000 0.00340922 -0.03971488 0.00000000
|
||
63 0.00001511 0.00099486 0.00000000 0.00000000 0.18390608
|
||
64 0.00000000 0.00000000 0.03971488 0.00340922 0.00000000
|
||
65 0.00114876 -0.00001745 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.05426311 0.00465807 0.00000000
|
||
67 0.00000000 0.00000000 0.00762324 -0.08880517 0.00000000
|
||
68 -0.00001511 -0.00099486 0.00000000 0.00000000 0.18390608
|
||
69 0.00000000 0.00000000 0.00465807 -0.05426311 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 0.54984219
|
||
61 62 63 64 65
|
||
1 3.92207973 10.28542813 -9.74368171 0.00000000 0.00000000
|
||
2 -0.84781254 -2.20949473 2.20978438 0.00000000 -0.00000000
|
||
3 -2.59149837 -6.94834113 6.42835563 0.00000000 -0.00000000
|
||
4 -1.04964447 -2.66211506 2.60029138 0.00000000 -0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.90439684 0.26144704
|
||
6 0.00000000 0.00000000 0.00000000 0.26144704 -0.90439684
|
||
7 0.90666580 -0.06044554 0.46421905 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 -0.00000000 -6.07140786 -1.75514945
|
||
9 0.00000000 0.00000000 0.00000000 -1.75514945 6.07140786
|
||
10 -5.96190343 0.39488569 -2.79909877 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.43397707 0.12545601
|
||
12 0.00000000 0.00000000 0.00000000 0.12545601 -0.43397707
|
||
13 0.44423690 -0.08094076 0.20857763 0.00000000 0.00000000
|
||
14 -0.15029186 -0.46440183 0.38800229 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.01360263 0.00393231
|
||
17 -0.15029186 -0.46440183 0.38800229 0.00000000 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00393231 -0.01360263
|
||
19 -0.21676370 -0.36977358 0.38318699 0.00000000 0.00000000
|
||
20 0.23338220 0.73021398 -0.63508664 0.00000000 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 -0.01435180 -0.00414888
|
||
23 0.23338220 0.73021398 -0.63508664 0.00000000 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 -0.00414888 0.01435180
|
||
25 0.27334135 0.62767207 -0.66074999 0.00000000 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 3.41794623 0.98807502
|
||
27 0.00000000 0.00000000 0.00000000 0.44188058 -1.52855202
|
||
28 1.48373285 -0.08147960 0.69035292 0.00000000 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 1.52855202 0.44188058
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 1.52163144 0.43987995
|
||
32 0.00000000 0.00000000 -0.00000000 0.98807502 -3.41794623
|
||
33 1.48373285 -0.08147960 0.69035292 0.00000000 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.43987995 -1.52163144
|
||
35 3.33366441 -0.22564071 1.52683207 0.00000000 0.00000000
|
||
36 3.92203600 -10.28523335 -9.74390493 0.00000000 0.00000000
|
||
37 -0.84780310 2.20945039 2.20983235 0.00000000 0.00000000
|
||
38 -2.59146875 6.94821261 6.42850642 -0.00000000 -0.00000000
|
||
39 -1.04963330 2.66206310 2.60034911 0.00000000 -0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.90438906 0.26144479
|
||
41 0.00000000 0.00000000 0.00000000 0.26144479 -0.90438906
|
||
42 -0.90666484 -0.06043169 -0.46421991 0.00000000 0.00000000
|
||
43 0.00000000 0.00000000 -0.00000000 -6.07135724 -1.75513482
|
||
44 0.00000000 0.00000000 0.00000000 -1.75513482 6.07135724
|
||
45 5.96189784 0.39480014 2.79910467 0.00000000 -0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.43397312 0.12545487
|
||
47 0.00000000 0.00000000 0.00000000 0.12545487 -0.43397312
|
||
48 -0.44423655 -0.08093438 -0.20857912 0.00000000 0.00000000
|
||
49 -0.15028992 0.46439405 0.38801235 0.00000000 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 -0.01360281 -0.00393236
|
||
52 -0.15028992 0.46439405 0.38801235 0.00000000 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 -0.00393236 0.01360281
|
||
54 -0.21676213 0.36976617 0.38319502 0.00000000 0.00000000
|
||
55 0.23337910 -0.73020118 -0.63510247 0.00000000 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.01435197 0.00414893
|
||
58 0.23337910 -0.73020118 -0.63510247 0.00000000 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00414893 -0.01435197
|
||
60 0.27333862 -0.62765888 -0.66076363 0.00000000 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 3.41791803 0.98806687
|
||
62 0.00000000 0.00000000 0.00000000 0.44187694 -1.52853941
|
||
63 -1.48373143 -0.08145844 -0.69035404 0.00000000 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 1.52853941 0.44187694
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 1.52161875 0.43987628
|
||
67 0.00000000 0.00000000 -0.00000000 0.98806687 -3.41791803
|
||
68 -1.48373143 -0.08145844 -0.69035404 0.00000000 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.43987628 -1.52161875
|
||
70 -3.33366139 -0.22559370 -1.52683551 0.00000000 0.00000000
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 0.80512773 -54.24260561 -54.76445411
|
||
2 0.00000000 0.00000000 -0.20986475 26.29476311 26.43376662
|
||
3 0.00000000 0.00000000 -0.60845413 31.94661619 32.53187106
|
||
4 0.00000000 0.00000000 -0.07019454 15.31059630 15.25152958
|
||
5 0.84903816 -0.53247772 0.00000000 0.00000000 0.00000000
|
||
6 0.53247772 0.84903816 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.17777530 0.09582918 -0.01576298
|
||
8 -5.53577749 3.47178524 0.00000000 0.00000000 0.00000000
|
||
9 -3.47178524 -5.53577749 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -7.14319756 -0.31946975 0.02937786
|
||
11 0.43197309 -0.27091367 0.00000000 0.00000000 0.00000000
|
||
12 0.27091367 0.43197309 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.67983847 0.01514792 0.04977387
|
||
14 0.00000000 0.00000000 -0.00477629 -3.51129435 -3.52639908
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.01893720 0.01187654 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.00477629 -3.51129435 -3.52639908
|
||
18 -0.01187654 -0.01893720 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.03436449 -3.50102176 -3.56289082
|
||
20 0.00000000 0.00000000 0.04809565 -3.26792397 -3.38440673
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.01869548 -0.01172495 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.04809565 -3.26792397 -3.38440673
|
||
24 0.01172495 0.01869548 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.10642901 -3.32638758 -3.28521380
|
||
26 3.08508852 -1.93482574 0.00000000 0.00000000 0.00000000
|
||
27 0.86528038 1.37969353 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 1.74633697 0.06589694 -0.01472400
|
||
29 1.37969353 -0.86528038 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 1.38768882 -0.87029466 0.00000000 0.00000000 0.00000000
|
||
32 1.93482574 3.08508852 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 1.74633697 0.06589694 -0.01472400
|
||
34 0.87029466 1.38768882 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 3.91851566 0.12949102 -0.00080155
|
||
36 0.00000000 0.00000000 -0.80512808 -54.24258550 54.76447401
|
||
37 0.00000000 0.00000000 0.20986477 26.29475341 -26.43377627
|
||
38 0.00000000 0.00000000 0.60845436 31.94660424 -32.53188277
|
||
39 0.00000000 0.00000000 0.07019464 15.31059070 -15.25153520
|
||
40 -0.84904456 0.53248173 0.00000000 0.00000000 0.00000000
|
||
41 -0.53248173 -0.84904456 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 1.17777635 -0.09582919 -0.01576295
|
||
43 5.53582049 -3.47181221 0.00000000 0.00000000 0.00000000
|
||
44 3.47181221 5.53582049 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -7.14320444 0.31946976 0.02937775
|
||
46 -0.43197617 0.27091560 0.00000000 0.00000000 0.00000000
|
||
47 -0.27091560 -0.43197617 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.67983898 -0.01514790 0.04977387
|
||
49 0.00000000 0.00000000 0.00477631 -3.51129305 3.52640037
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.01893711 0.01187648 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.00477631 -3.51129305 3.52640037
|
||
53 -0.01187648 -0.01893711 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.03436456 -3.50102045 3.56289211
|
||
55 0.00000000 0.00000000 -0.04809564 -3.26792272 3.38440793
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.01869538 -0.01172488 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.04809564 -3.26792272 3.38440793
|
||
59 0.01172488 0.01869538 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.10642904 -3.32638637 3.28521502
|
||
61 -3.08511273 1.93484093 0.00000000 0.00000000 0.00000000
|
||
62 -0.86528717 -1.37970436 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398
|
||
64 -1.37970436 0.86528717 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -1.38769961 0.87030142 0.00000000 0.00000000 0.00000000
|
||
67 -1.93484093 -3.08511273 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 1.74633869 -0.06589695 -0.01472398
|
||
69 -0.87030142 -1.38769961 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 3.91851950 -0.12949101 -0.00080150
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.53462695
|
||
2 -0.46681905
|
||
3 0.24429086
|
||
4 0.25820391
|
||
5 0.41768632
|
||
6 0.43017674
|
||
7 0.43017674
|
||
8 0.53212967
|
||
9 0.53212967
|
||
10 0.74570918
|
||
11 1.08410945
|
||
12 1.17376053
|
||
13 1.79102419
|
||
14 1.79102419
|
||
15 1.84628961
|
||
16 1.84628961
|
||
17 1.87083090
|
||
18 1.92621307
|
||
19 1.96253939
|
||
20 2.02054686
|
||
21 2.02054686
|
||
22 2.06135266
|
||
23 2.06135266
|
||
24 2.07547081
|
||
25 2.07547081
|
||
26 2.16951572
|
||
27 2.16951572
|
||
28 2.57544255
|
||
29 3.08897147
|
||
30 3.09401249
|
||
31 4.41948996
|
||
32 4.41948996
|
||
33 4.43993824
|
||
34 4.46225273
|
||
35 4.46225273
|
||
36 4.62947205
|
||
37 6.05048522
|
||
38 6.05398883
|
||
39 6.05398883
|
||
40 6.05559032
|
||
41 6.05559032
|
||
42 6.05644634
|
||
43 6.05644634
|
||
44 6.05648805
|
||
45 6.05648805
|
||
46 6.05660329
|
||
47 6.05660329
|
||
48 6.06413688
|
||
49 6.06413688
|
||
50 6.10975341
|
||
51 8.03653708
|
||
52 8.08172906
|
||
53 8.08172906
|
||
54 8.11857049
|
||
55 8.11857049
|
||
56 8.12788695
|
||
57 8.12788695
|
||
58 8.18183716
|
||
59 8.18183716
|
||
60 8.45937196
|
||
61 9.65315251
|
||
62 9.66063949
|
||
63 9.67567551
|
||
64 9.69554043
|
||
65 9.69554043
|
||
66 9.71969126
|
||
67 9.71969126
|
||
68 9.84507685
|
||
69 22.39147760
|
||
70 22.79659631
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 0.02076135
|
||
2 0.09188661
|
||
3 0.34411639
|
||
4 0.36772957
|
||
5 0.49660275
|
||
6 0.49660275
|
||
7 0.50804941
|
||
8 0.60009149
|
||
9 0.60009149
|
||
10 0.80940662
|
||
11 1.18891774
|
||
12 1.26267890
|
||
13 1.86199525
|
||
14 1.86199525
|
||
15 1.91341868
|
||
16 1.91341868
|
||
17 1.93952152
|
||
18 1.97855301
|
||
19 2.02422025
|
||
20 2.06714539
|
||
21 2.06714539
|
||
22 2.10660932
|
||
23 2.10660932
|
||
24 2.12060647
|
||
25 2.12060647
|
||
26 2.21507633
|
||
27 2.21507633
|
||
28 2.61993113
|
||
29 3.16305197
|
||
30 3.16990026
|
||
31 4.46855635
|
||
32 4.46855635
|
||
33 4.48720327
|
||
34 4.51067688
|
||
35 4.51067688
|
||
36 4.67698291
|
||
37 6.08281277
|
||
38 6.08621341
|
||
39 6.08621341
|
||
40 6.08769194
|
||
41 6.08769194
|
||
42 6.08852146
|
||
43 6.08852146
|
||
44 6.08856118
|
||
45 6.08856118
|
||
46 6.08865719
|
||
47 6.08865719
|
||
48 6.09610905
|
||
49 6.09610905
|
||
50 6.14156594
|
||
51 8.08201874
|
||
52 8.12685958
|
||
53 8.12685958
|
||
54 8.16337007
|
||
55 8.16337007
|
||
56 8.17260142
|
||
57 8.17260142
|
||
58 8.22616000
|
||
59 8.22616000
|
||
60 8.50189177
|
||
61 9.70234390
|
||
62 9.72313027
|
||
63 9.73311112
|
||
64 9.73930464
|
||
65 9.73930464
|
||
66 9.76317793
|
||
67 9.76317793
|
||
68 9.88744661
|
||
69 22.40379944
|
||
70 22.80896440
|
||
|
||
Total CPU time for UHF = 1.235 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 14.841 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 | 0.728580 | 19.825685 |
|
||
| 2 | 0.740900 | 20.160907 |
|
||
| 3 | 0.810540 | 22.055916 |
|
||
| 4 | 0.816399 | 22.215345 |
|
||
| 5 | 0.918952 | 25.005970 |
|
||
| 6 | 0.919037 | 25.008259 |
|
||
| 7 | 0.919037 | 25.008259 |
|
||
| 8 | 0.979399 | 26.650795 |
|
||
| 9 | 0.979399 | 26.650795 |
|
||
| 10 | 0.994424 | 27.059643 |
|
||
| 11 | 1.057925 | 28.787598 |
|
||
| 12 | 1.057925 | 28.787598 |
|
||
| 13 | 1.099772 | 29.926331 |
|
||
| 14 | 1.099772 | 29.926331 |
|
||
| 15 | 1.251262 | 34.048560 |
|
||
| 16 | 1.308155 | 35.596701 |
|
||
| 17 | 1.587583 | 43.200323 |
|
||
| 18 | 1.630454 | 44.366907 |
|
||
| 19 | 1.706920 | 46.447670 |
|
||
| 20 | 1.751324 | 47.655953 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -14.547940 0.564945| 0.093318 -0.828437| 0.962094 0.980881| -14.458160 -0.247654|
|
||
| 2| -12.702793 2.500362| 0.006152 -0.802194| 0.964495 0.981187| -12.696860 1.713259|
|
||
| 3| 6.647493 9.363884| -0.156770 -0.865968| 0.994161 0.973526| 6.491639 8.520842|
|
||
| 4| 7.026086 10.006431| -0.135926 -1.050231| 0.994861 0.967676| 6.890859 8.990148|
|
||
| 5| 11.365824 13.513249| -0.400293 -0.582596| 0.986778 0.979190| 10.970823 12.942777|
|
||
| 6| 11.705705 13.513249| -0.305419 -0.582596| 0.989972 0.979190| 11.403349 12.942777|
|
||
| 7| 11.705705 13.824729| -0.305419 -0.795996| 0.989972 0.971578| 11.403349 13.051356|
|
||
| 8| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868|
|
||
| 9| 14.479986 16.329321| -0.342427 -0.651549| 0.988873 0.973761| 14.141369 15.694868|
|
||
| 10| 20.291780 22.025076| -0.466512 -0.932327| 0.982449 0.816893| 19.833457 21.263465|
|
||
| 11| 29.500121 32.352099| 0.120712 2.423523| 0.267998 0.058365| 29.532471 32.493548|
|
||
| 12| 31.939651 34.359243| -0.436019 -0.910240| 0.487900 0.641023| 31.726917 33.775758|
|
||
| 13| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423|
|
||
| 14| 48.736251 50.667472| -0.788696 -0.949538| 0.919730 0.901541| 48.010863 49.811423|
|
||
| 15| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190|
|
||
| 16| 50.240099 52.066774| -0.757363 -0.918580| 0.861163 0.836709| 49.587886 51.298190|
|
||
| 17| 50.907902 52.777069| -0.959289 -1.080073| 0.855481 0.779289| 50.087248 51.935379|
|
||
| 18| 52.414927 53.839170| -0.717637 -0.833657| 0.795255 0.624010| 51.844224 53.318959|
|
||
| 19| 53.403417 55.081839| -0.690065 -0.829723| 0.830270 0.779092| 52.830476 54.435408|
|
||
| 20| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124|
|
||
| 21| 54.981881 56.249891| -0.395373 -0.484566| 0.905128 0.897229| 54.624017 55.815124|
|
||
| 22| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687|
|
||
| 23| 56.092263 57.323759| -0.567667 -0.667480| 0.953424 0.948451| 55.551035 56.690687|
|
||
| 24| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186|
|
||
| 25| 56.476437 57.704641| -0.574807 -0.675273| 0.952116 0.946957| 55.929155 57.065186|
|
||
| 26| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354|
|
||
| 27| 59.035530 60.275297| -0.799609 -0.909280| 0.725233 0.864357| 58.455627 59.489354|
|
||
| 28| 70.081361 71.291957| -1.637068 -0.780282| 0.772931 0.204111| 68.816020 71.132693|
|
||
| 29| 84.055195 86.071028| -0.220675 -0.491750| 0.594673 0.383211| 83.923965 85.882584|
|
||
| 30| 84.192368 86.257380| -0.021473 -0.382875| 0.408416 0.596784| 84.183598 86.028886|
|
||
| 31| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360|
|
||
| 32| 120.260447 121.595612| -0.576915 -0.653954| 0.847079 0.855185| 119.771755 121.036360|
|
||
| 33| 120.816873 122.103020| 0.000258 0.722535| 0.449136 0.165942| 120.816989 122.222920|
|
||
| 34| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996|
|
||
| 35| 121.424082 122.741770| -0.695817 -0.735349| 0.805903 0.807473| 120.863320 122.147996|
|
||
| 36| 125.974351 127.267187| -0.765147 -0.836146| 0.923136 0.912224| 125.268016 126.504435|
|
||
| 37| 164.642089 165.521766| -0.694267 -0.727557| 0.954847 0.954206| 163.979170 164.827527|
|
||
| 38| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521|
|
||
| 39| 164.737427 165.614302| -0.724674 -0.801966| 0.842767 0.916225| 164.126695 164.879521|
|
||
| 40| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117|
|
||
| 41| 164.781006 165.654535| -0.777424 -0.816393| 0.959368 0.957159| 164.035170 164.873117|
|
||
| 42| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237|
|
||
| 43| 164.804299 165.677108| -0.776984 -0.816338| 0.959969 0.957778| 164.058419 164.895237|
|
||
| 44| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377|
|
||
| 45| 164.805434 165.678188| -0.776932 -0.816281| 0.959963 0.957773| 164.059609 164.896377|
|
||
| 46| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337|
|
||
| 47| 164.808570 165.680801| -0.778687 -0.817567| 0.959263 0.957064| 164.061604 164.898337|
|
||
| 48| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704|
|
||
| 49| 165.013570 165.883577| -0.762475 -0.798779| 0.954746 0.952545| 164.285600 165.122704|
|
||
| 50| 166.254859 167.120522| -0.811090 -0.844194| 0.949006 0.948184| 165.485129 166.320070|
|
||
| 51| 218.685313 219.922932| -1.708806 -1.787769| 0.885389 0.878045| 217.172354 218.353191|
|
||
| 52| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893|
|
||
| 53| 219.915049 221.143113| -2.018837 -2.093863| 0.829451 0.868834| 218.240523 219.323893|
|
||
| 54| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515|
|
||
| 55| 220.917555 222.136614| -2.196886 -2.292869| 0.869127 0.862282| 219.008182 220.159515|
|
||
| 56| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437|
|
||
| 57| 221.171069 222.387812| -2.230618 -2.328375| 0.865043 0.857841| 219.241489 220.390437|
|
||
| 58| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033|
|
||
| 59| 222.639129 223.845215| -2.351886 -2.455421| 0.838684 0.825187| 220.666640 221.819033|
|
||
| 60| 230.191236 231.348259| -2.771093 -6.702959| 0.062469 0.036361| 230.018128 231.104535|
|
||
| 61| 262.675659 264.014225| -2.059743 -1.792370| 0.897141 0.913463| 260.827781 262.376961|
|
||
| 62| 262.879390 264.579851| -2.707816 -2.877479| 0.807479 0.808324| 260.692885 262.253917|
|
||
| 63| 263.288541 264.851444| -2.273858 -2.753791| 0.838393 0.849673| 261.382155 262.511623|
|
||
| 64| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533|
|
||
| 65| 263.829093 265.019978| -1.674683 -1.741097| 0.916416 0.915771| 262.294387 263.425533|
|
||
| 66| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936|
|
||
| 67| 264.486271 265.669603| -1.730414 -1.768646| 0.855957 0.815125| 263.005112 264.227936|
|
||
| 68| 267.898186 269.051126| -1.873843 -1.950064| 0.908773 0.903200| 266.195289 267.289829|
|
||
| 69| 609.303141 609.638435| -0.876470 -0.879651| 0.971919 0.971704| 608.451283 608.783674|
|
||
| 70| 620.326982 620.663535| -1.376555 -1.387372| 0.926174 0.923453| 619.052054 619.382362|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: 0.000000 eV
|
||
UG0W0 LUMO energy: -0.247654 eV
|
||
UG0W0 HOMO-LUMO gap : -0.247654 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.024610 au
|
||
RPA@UG0W0 correlation energy: -0.028680 au
|
||
GM@UG0W0 total energy : -1.050804 au
|
||
GM@UG0W0 correlation energy: -0.054875 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-flip manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.012163 | 0.330983 |
|
||
| 2 | 0.024522 | 0.667274 |
|
||
| 3 | 0.310265 | 8.442752 |
|
||
| 4 | 0.325874 | 8.867495 |
|
||
| 5 | 0.449924 | 12.243062 |
|
||
| 6 | 0.451548 | 12.287250 |
|
||
| 7 | 0.573916 | 15.617051 |
|
||
| 8 | 0.573916 | 15.617051 |
|
||
| 9 | 0.597867 | 16.268796 |
|
||
| 10 | 0.597867 | 16.268796 |
|
||
| 11 | 0.598743 | 16.292618 |
|
||
| 12 | 0.624444 | 16.991997 |
|
||
| 13 | 0.638840 | 17.383734 |
|
||
| 14 | 0.653237 | 17.775493 |
|
||
| 15 | 0.816544 | 22.219305 |
|
||
| 16 | 0.816544 | 22.219305 |
|
||
| 17 | 0.844639 | 22.983805 |
|
||
| 18 | 0.844639 | 22.983805 |
|
||
| 19 | 0.955713 | 26.006288 |
|
||
| 20 | 1.012382 | 27.548316 |
|
||
-------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 0.330983 eV f = 0.0000 <S**2> = 0.0059
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.478351
|
||
1A -> 4B = -0.254323
|
||
2A -> 1B = -0.788214
|
||
2A -> 3B = 0.270198
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 0.667274 eV f = 0.0000 <S**2> = 1.9965
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.664174
|
||
1A -> 3B = -0.248392
|
||
2A -> 2B = 0.625589
|
||
2A -> 4B = 0.306506
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 8.442752 eV f = 0.0000 <S**2> = 0.1763
|
||
-------------------------------------------------------------
|
||
1A -> 1B = -0.691891
|
||
1A -> 7B = 0.152279
|
||
2A -> 2B = 0.696128
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 8.867495 eV f = 0.0000 <S**2> = 0.2051
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.751087
|
||
1A -> 4B = 0.217475
|
||
2A -> 1B = -0.584078
|
||
2A -> 3B = -0.105360
|
||
2A -> 7B = 0.182561
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 12.243062 eV f = 0.0000 <S**2> = 0.9718
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.371423
|
||
1A -> 4B = 0.445761
|
||
2A -> 1B = -0.189818
|
||
2A -> 3B = -0.775811
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 12.287250 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 1B = 0.265496
|
||
1A -> 3B = 0.553655
|
||
2A -> 2B = 0.303973
|
||
2A -> 4B = -0.713362
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 15.617051 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.310205
|
||
1A -> 9B = 0.316145
|
||
2A -> 5B = 0.746867
|
||
2A -> 6B = -0.491364
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 15.617051 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.316145
|
||
1A -> 9B = -0.310205
|
||
2A -> 5B = 0.491364
|
||
2A -> 6B = 0.746867
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.268796 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.603087
|
||
1A -> 6B = 0.471830
|
||
2A -> 8B = -0.575193
|
||
2A -> 9B = -0.278501
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.268796 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.471830
|
||
1A -> 6B = 0.603087
|
||
2A -> 8B = 0.278501
|
||
2A -> 9B = -0.575193
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 16.292618 eV f = 0.0000 <S**2> = 0.9638
|
||
-------------------------------------------------------------
|
||
1A -> 2B = -0.232478
|
||
1A -> 4B = 0.110462
|
||
1A -> 10B = 0.221501
|
||
2A -> 7B = 0.935564
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 16.991997 eV f = 0.0000 <S**2> = 0.9617
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.696822
|
||
1A -> 7B = 0.427255
|
||
2A -> 2B = -0.135647
|
||
2A -> 4B = 0.538384
|
||
2A -> 10B = 0.111673
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 17.383734 eV f = 0.0000 <S**2> = 0.8700
|
||
-------------------------------------------------------------
|
||
1A -> 2B = 0.120231
|
||
1A -> 4B = -0.808889
|
||
2A -> 3B = -0.549633
|
||
2A -> 7B = 0.135056
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 17.775493 eV f = 0.0000 <S**2> = 0.8836
|
||
-------------------------------------------------------------
|
||
1A -> 3B = 0.364079
|
||
1A -> 7B = -0.826196
|
||
2A -> 2B = 0.112534
|
||
2A -> 4B = 0.281582
|
||
2A -> 10B = -0.296991
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 22.219305 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = -0.466941
|
||
1A -> 6B = -0.439990
|
||
2A -> 8B = -0.656311
|
||
2A -> 9B = -0.395840
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 22.219305 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 5B = 0.439990
|
||
1A -> 6B = -0.466941
|
||
2A -> 8B = 0.395840
|
||
2A -> 9B = -0.656311
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 22.983805 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.863467
|
||
1A -> 9B = -0.231622
|
||
2A -> 5B = -0.396505
|
||
2A -> 6B = -0.203936
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 22.983805 eV f = 0.0000 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 8B = -0.231622
|
||
1A -> 9B = 0.863467
|
||
2A -> 5B = -0.203936
|
||
2A -> 6B = 0.396505
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 26.006288 eV f = 0.0000 <S**2> = 0.9972
|
||
-------------------------------------------------------------
|
||
1A -> 7B = -0.313258
|
||
1A -> 11B = 0.102579
|
||
2A -> 10B = 0.937441
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 27.548316 eV f = 0.0000 <S**2> = 0.9974
|
||
-------------------------------------------------------------
|
||
1A -> 10B = -0.957160
|
||
2A -> 7B = 0.230941
|
||
2A -> 11B = -0.122567
|
||
|
||
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 = -0.9959292798
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.501 seconds
|
||
|
||
Total CPU time for QuAcK = 17.712 seconds
|
||
|