2715 lines
197 KiB
Plaintext
2715 lines
197 KiB
Plaintext
206 significant shell pairs computed in 0.000098 seconds
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0
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Computed Electron repulsion integrals Integrals in parallel in 2.829122 seconds
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******************************************************************************************
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* QuAcK QuAcK QuAcK *
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* __ __ __ __ __ __ __ __ __ *
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* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
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* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
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*|--------------------------------------------------------------------------------------|*
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******************************************************************************************
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----------------------
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Number of atoms 2
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----------------------
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----------------------
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Number of spin-up electron 1
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Number of spin-down electron 1
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Total number of electron 2
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----------------------
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----------------------
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Number of core electron 0
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Number of Rydberg electron 0
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----------------------
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------------------
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Molecular geometry
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------------------
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Atom n. 1
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
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Atom n. 2
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Z = 1.0000000000
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Atom coordinates: 0.0000000000 0.0000000000 7.1809592767
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------------------
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Nuclear repulsion energy = 0.1392571607
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------------------
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Gaussian basis set
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------------------
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Atom n. 1
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
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Exponents Contraction
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0.7977000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.2581000000 1.0000000000
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s-type shell with K = 1
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Exponents Contraction
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0.0898900000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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2.2920000000 1.0000000000
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p-type shell with K = 1
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Exponents Contraction
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0.8380000000 1.0000000000
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||
p-type shell with K = 1
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Exponents Contraction
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0.2920000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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2.0620000000 1.0000000000
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d-type shell with K = 1
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Exponents Contraction
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0.6620000000 1.0000000000
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f-type shell with K = 1
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Exponents Contraction
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1.3970000000 1.0000000000
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------------------
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Atom n. 2
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number of shells 10
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------------------
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s-type shell with K = 6
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Exponents Contraction
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82.6400000000 0.0020060000
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12.4100000000 0.0153430000
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2.8240000000 0.0755790000
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0.7977000000 0.2568750000
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0.2581000000 0.4973680000
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0.0898900000 0.2961330000
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s-type shell with K = 1
|
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Exponents Contraction
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0.7977000000 1.0000000000
|
||
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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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 = 0.784 seconds
|
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|
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|
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Lowdin orthogonalization
|
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|
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|
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************************************************
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* Unrestricted Hartree-Fock calculation *
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************************************************
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----------------------------------------------------------
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| # | E(UHF) | Ex(UHF) | Conv |
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----------------------------------------------------------
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| 1 | -0.7794116210 | -0.3872743946 | 1.000000 |
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||
| 2 | -0.8695201581 | -0.4202437450 | 0.097276 |
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||
| 3 | -0.9725385290 | -0.5452559112 | 0.061939 |
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||
| 4 | -0.9967836277 | -0.5974989795 | 0.018498 |
|
||
| 5 | -0.9995368613 | -0.6145009822 | 0.006722 |
|
||
| 6 | -0.9998545623 | -0.6208446665 | 0.002713 |
|
||
| 7 | -0.9998958720 | -0.6233272699 | 0.001085 |
|
||
| 8 | -0.9999017272 | -0.6243078870 | 0.000432 |
|
||
| 9 | -0.9999025968 | -0.6246954563 | 0.000171 |
|
||
| 10 | -0.9999027289 | -0.6248484884 | 0.000068 |
|
||
| 11 | -0.9999027491 | -0.6249088514 | 0.000027 |
|
||
| 12 | -0.9999027523 | -0.6249326420 | 0.000011 |
|
||
| 13 | -0.9999027527 | -0.6249420128 | 0.000004 |
|
||
| 14 | -0.9999027528 | -0.6249457022 | 0.000002 |
|
||
| 15 | -0.9999027528 | -0.6249471544 | 0.000001 |
|
||
| 16 | -0.9999027528 | -0.6249477258 | 0.000000 |
|
||
| 17 | -0.9999027528 | -0.6249479506 | 0.000000 |
|
||
| 18 | -0.9999027528 | -0.6249480391 | 0.000000 |
|
||
----------------------------------------------------------
|
||
|
||
-------------------------------------------------
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Summary
|
||
-------------------------------------------------
|
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One-electron energy: -1.2784416783 au
|
||
One-electron a energy: -0.6392208392 au
|
||
One-electron b energy: -0.6392208392 au
|
||
Kinetic energy: 0.9997525517 au
|
||
Kinetic a energy: 0.4998762758 au
|
||
Kinetic b energy: 0.4998762758 au
|
||
Potential energy: -2.2781942300 au
|
||
Potential a energy: -1.1390971150 au
|
||
Potential b energy: -1.1390971150 au
|
||
-------------------------------------------------
|
||
Two-electron energy: 0.1392817648 au
|
||
Two-electron aa energy: 0.0000000000 au
|
||
Two-electron ab energy: 0.1392817648 au
|
||
Two-electron bb energy: 0.0000000000 au
|
||
Hartree energy: 0.7642298039 au
|
||
Hartree aa energy: 0.3124740195 au
|
||
Hartree ab energy: 0.1392817648 au
|
||
Hartree bb energy: 0.3124740195 au
|
||
Exchange energy: -0.6249480391 au
|
||
Exchange a energy: -0.3124740195 au
|
||
Exchange b energy: -0.3124740195 au
|
||
-------------------------------------------------
|
||
Electronic energy: -1.1391599135 au
|
||
Nuclear repulsion: 0.1392571607 au
|
||
UHF energy: -0.9999027528 au
|
||
-------------------------------------------------
|
||
UHF HOMO a energy: -13.604035 eV
|
||
UHF LUMO a energy: 1.241483 eV
|
||
UHF HOMOa-LUMOa gap: 14.845518 eV
|
||
-------------------------------------------------
|
||
UHF HOMO b energy: -13.604035 eV
|
||
UHF LUMO b energy: 1.241483 eV
|
||
UHF HOMOb-LUMOb gap : 14.845518 eV
|
||
-------------------------------------------------
|
||
S (exact) : 1.000000
|
||
S : 2.235644
|
||
<S**2> (exact) : 0.000000
|
||
<S**2> : 0.999526
|
||
-------------------------------------------------
|
||
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 0.00331739 -0.72280580 0.11938348 0.02492276 0.00000000
|
||
2 -0.00014883 -0.02108669 -0.02564689 -0.35187623 0.00000000
|
||
3 -0.00261531 0.78275723 0.16264420 2.90866570 0.00000000
|
||
4 0.00076153 -0.87212565 -0.01515904 -1.77097319 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 0.03039176
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01222257
|
||
7 -0.00017232 -0.00113299 -0.07731517 0.00792769 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.11066268
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 0.04450492
|
||
10 0.00075418 0.00410874 0.28117141 -0.02885986 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 0.05268444
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.02118796
|
||
13 -0.00011538 -0.00195653 -0.13556996 0.02152511 0.00000000
|
||
14 0.00002755 -0.00893814 -0.00177075 -0.02484174 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00007582
|
||
17 0.00002755 -0.00893814 -0.00177075 -0.02484174 0.00000000
|
||
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003049
|
||
19 0.00006763 -0.00891695 -0.00085478 -0.02494698 0.00000000
|
||
20 0.00032490 -0.07940205 -0.01728264 -0.31817311 0.00000000
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00030692
|
||
23 0.00032490 -0.07940205 -0.01728264 -0.31817311 0.00000000
|
||
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00012343
|
||
25 0.00021807 -0.07950864 -0.02193543 -0.31744809 0.00000000
|
||
26 0.00000000 0.00000000 0.00000000 0.00000000 0.04467855
|
||
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.00803565
|
||
28 -0.00011977 -0.00073963 -0.05061160 0.00498421 0.00000000
|
||
29 0.00000000 0.00000000 0.00000000 0.00000000 0.01998085
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.00000000 0.00000000 0.01999742
|
||
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01796825
|
||
33 -0.00011977 -0.00073963 -0.05061160 0.00498421 0.00000000
|
||
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.00804231
|
||
35 -0.00027894 -0.00165784 -0.11332736 0.01115337 0.00000000
|
||
36 1.01080153 0.03628784 -0.06045582 0.06076774 0.00000000
|
||
37 -0.00496048 -0.00778797 -0.23210308 0.06021147 0.00000000
|
||
38 -0.00756781 0.11132137 2.51557595 -0.58143203 0.00000000
|
||
39 -0.00271457 -0.07768355 -1.95280529 0.45638121 0.00000000
|
||
40 0.00000000 0.00000000 0.00000000 0.00000000 0.67796230
|
||
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27265431
|
||
42 0.00001514 0.02161448 0.00057174 0.18701138 0.00000000
|
||
43 0.00000000 0.00000000 0.00000000 0.00000000 -2.44729416
|
||
44 0.00000000 0.00000000 0.00000000 0.00000000 0.98422185
|
||
45 -0.00005554 -0.07749606 -0.00209308 -0.67506009 0.00000000
|
||
46 0.00000000 0.00000000 0.00000000 0.00000000 1.38856301
|
||
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.55843473
|
||
48 0.00000839 0.04056347 0.00056362 0.36445172 0.00000000
|
||
49 0.00071975 -0.00128825 -0.02321099 0.00459300 0.00000000
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000243
|
||
52 0.00071975 -0.00128825 -0.02321099 0.00459300 0.00000000
|
||
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000098
|
||
54 0.00071964 -0.00098753 -0.02319522 0.00581488 0.00000000
|
||
55 0.00093772 -0.01129467 -0.26634526 0.06418887 0.00000000
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000932
|
||
58 0.00093772 -0.01129467 -0.26634526 0.06418887 0.00000000
|
||
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000375
|
||
60 0.00093905 -0.01306812 -0.26639276 0.05775277 0.00000000
|
||
61 0.00000000 0.00000000 0.00000000 0.00000000 0.98663545
|
||
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745104
|
||
63 0.00001053 0.01409357 0.00038337 0.12191195 0.00000000
|
||
64 0.00000000 0.00000000 0.00000000 0.00000000 0.44123679
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 0.00000000 0.00000000 0.44123745
|
||
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.39679258
|
||
68 0.00001053 0.01409357 0.00038337 0.12191195 0.00000000
|
||
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17745130
|
||
70 0.00002336 0.03157597 0.00086161 0.27284275 0.00000000
|
||
6 7 8 9 10
|
||
1 0.00000000 0.04636395 0.00000000 0.00000000 -0.05190351
|
||
2 0.00000000 -0.09030765 0.00000000 0.00000000 0.04029551
|
||
3 0.00000000 0.76711062 0.00000000 0.00000000 -0.31113849
|
||
4 0.00000000 -0.58888864 0.00000000 0.00000000 0.30442433
|
||
5 0.01222257 0.00000000 0.36179497 -0.70795141 0.00000000
|
||
6 0.03039176 0.00000000 -0.70795141 -0.36179497 0.00000000
|
||
7 0.00000000 0.34830952 0.00000000 0.00000000 0.70112709
|
||
8 -0.04450492 0.00000000 -1.31776333 2.57856654 0.00000000
|
||
9 -0.11066268 0.00000000 2.57856654 1.31776333 0.00000000
|
||
10 0.00000000 -1.26850058 0.00000000 0.00000000 -2.55369315
|
||
11 0.02118796 0.00000000 0.70513191 -1.37978460 0.00000000
|
||
12 0.05268444 0.00000000 -1.37978460 -0.70513191 0.00000000
|
||
13 0.00000000 0.61371535 0.00000000 0.00000000 1.41172089
|
||
14 0.00000000 -0.00527530 0.00000000 0.00000000 0.00111715
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00003049 0.00000000 0.00000131 -0.00000255 0.00000000
|
||
17 0.00000000 -0.00527530 0.00000000 0.00000000 0.00111715
|
||
18 -0.00007582 0.00000000 -0.00000255 -0.00000131 0.00000000
|
||
19 0.00000000 -0.00628745 0.00000000 0.00000000 0.00203607
|
||
20 0.00000000 -0.07656798 0.00000000 0.00000000 0.02715199
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00012343 0.00000000 -0.00000579 0.00001133 0.00000000
|
||
23 0.00000000 -0.07656798 0.00000000 0.00000000 0.02715199
|
||
24 0.00030692 0.00000000 0.00001133 0.00000579 0.00000000
|
||
25 0.00000000 -0.07243114 0.00000000 0.00000000 0.02303642
|
||
26 0.01796825 0.00000000 0.52775861 -1.03270493 0.00000000
|
||
27 0.01998085 0.00000000 -0.46183968 -0.23602082 0.00000000
|
||
28 0.00000000 0.22865613 0.00000000 0.00000000 0.45646413
|
||
29 0.00803565 0.00000000 0.23602082 -0.46183968 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00804231 0.00000000 0.23602063 -0.46183931 0.00000000
|
||
32 0.04467855 0.00000000 -1.03270493 -0.52775861 0.00000000
|
||
33 0.00000000 0.22865613 0.00000000 0.00000000 0.45646413
|
||
34 0.01999742 0.00000000 -0.46183931 -0.23602063 0.00000000
|
||
35 0.00000000 0.51151505 0.00000000 0.00000000 1.02049972
|
||
36 0.00000000 0.02004645 0.00000000 0.00000000 0.12279456
|
||
37 0.00000000 0.00780412 0.00000000 0.00000000 -0.00921667
|
||
38 0.00000000 -0.01727843 0.00000000 0.00000000 0.18801882
|
||
39 0.00000000 -0.00367979 0.00000000 0.00000000 -0.37496658
|
||
40 0.27265431 0.00000000 -0.00929391 0.01818609 0.00000000
|
||
41 0.67796230 0.00000000 0.01818609 0.00929391 0.00000000
|
||
42 0.00000000 -0.66497263 0.00000000 0.00000000 0.21188518
|
||
43 -0.98422185 0.00000000 0.03343820 -0.06543104 0.00000000
|
||
44 -2.44729416 0.00000000 -0.06543104 -0.03343820 0.00000000
|
||
45 0.00000000 2.40091300 0.00000000 0.00000000 -0.76177363
|
||
46 0.55843473 0.00000000 -0.02288521 0.04478121 0.00000000
|
||
47 1.38856301 0.00000000 0.04478121 0.02288521 0.00000000
|
||
48 0.00000000 -1.34814289 0.00000000 0.00000000 0.52928318
|
||
49 0.00000000 -0.00013903 0.00000000 0.00000000 0.00032966
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000098 0.00000000 0.00004073 -0.00007969 0.00000000
|
||
52 0.00000000 -0.00013903 0.00000000 0.00000000 0.00032966
|
||
53 0.00000243 0.00000000 -0.00007969 -0.00004073 0.00000000
|
||
54 0.00000000 0.00004913 0.00000000 0.00000000 -0.00122983
|
||
55 0.00000000 0.00352561 0.00000000 0.00000000 -0.00764504
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00000375 0.00000000 -0.00017238 0.00033731 0.00000000
|
||
58 0.00000000 0.00352561 0.00000000 0.00000000 -0.00764504
|
||
59 -0.00000932 0.00000000 0.00033731 0.00017238 0.00000000
|
||
60 0.00000000 0.00218652 0.00000000 0.00000000 -0.00068425
|
||
61 0.39679258 0.00000000 -0.01333336 0.02609039 0.00000000
|
||
62 0.44123679 0.00000000 0.01166798 0.00596286 0.00000000
|
||
63 0.00000000 -0.43315738 0.00000000 0.00000000 0.13596605
|
||
64 0.17745104 0.00000000 -0.00596286 0.01166798 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.17745130 0.00000000 -0.00595389 0.01165043 0.00000000
|
||
67 0.98663545 0.00000000 0.02609039 0.01333336 0.00000000
|
||
68 0.00000000 -0.43315738 0.00000000 0.00000000 0.13596605
|
||
69 0.44123745 0.00000000 0.01165043 0.00595389 0.00000000
|
||
70 0.00000000 -0.96854535 0.00000000 0.00000000 0.30369568
|
||
11 12 13 14 15
|
||
1 -0.06805727 -2.99213131 -0.11182848 0.00000000 0.00000000
|
||
2 -0.04738649 -1.28913476 -0.11031701 0.00000000 0.00000000
|
||
3 0.26414198 6.70232547 0.43586716 0.00000000 0.00000000
|
||
4 -0.15330777 -0.60260384 -0.15547594 0.00000000 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 -0.12087667 -0.01838499
|
||
6 0.00000000 0.00000000 0.00000000 -0.01838499 0.12087667
|
||
7 -0.01061174 0.01362216 1.02005206 0.00000000 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.45489356 0.06918797
|
||
9 0.00000000 0.00000000 0.00000000 0.06918797 -0.45489356
|
||
10 0.03515790 -0.05057905 -3.83750604 0.00000000 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 -0.07987733 -0.01214911
|
||
12 0.00000000 0.00000000 0.00000000 -0.01214911 0.07987733
|
||
13 -0.11374125 -0.00519648 0.66850994 0.00000000 0.00000000
|
||
14 -0.00002198 -0.06285125 0.00008421 0.00000000 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
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27 0.00000000 0.00000000 0.00004114 -0.00027565 0.00000000
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43 0.00000000 0.00000000 0.00001379 0.00000206 0.00000000
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44 0.00000000 0.00000000 -0.00000206 0.00001379 0.00000000
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45 0.00000000 0.00000000 0.00000000 0.00000000 -0.01640867
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46 0.00000000 0.00000000 0.00000023 0.00000003 0.00000000
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47 0.00000000 0.00000000 -0.00000003 0.00000023 0.00000000
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48 0.00000000 0.00000000 0.00000000 0.00000000 0.00458127
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49 0.01455289 1.05974808 0.00000000 0.00000001 -0.61156419
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50 -1.22369168 0.01680423 0.00000000 0.00000001 0.00000000
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51 0.00000000 -0.00000001 1.21040331 0.18063056 0.00000000
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52 -0.01455289 -1.05974808 -0.00000000 -0.00000001 -0.61156419
|
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53 0.00000001 -0.00000001 -0.18063056 1.21040331 0.00000000
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54 0.00000000 0.00000000 0.00000000 0.00000000 1.22419354
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55 -0.00709048 -0.51633174 -0.00000000 -0.00000000 0.29771612
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56 0.59620854 -0.00818738 -0.00000000 -0.00000000 0.00000000
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57 -0.00000000 0.00000000 -0.58973423 -0.08800705 0.00000000
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58 0.00709048 0.51633174 0.00000000 0.00000000 0.29771612
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59 -0.00000000 0.00000000 0.08800705 -0.58973423 0.00000000
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60 0.00000000 0.00000000 0.00000000 0.00000000 -0.59730128
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61 0.00000000 0.00000000 -0.00000733 -0.00000109 0.00000000
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62 0.00000000 0.00000000 0.00000049 -0.00000328 0.00000000
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63 -0.00000002 -0.00000110 0.00000000 0.00000000 0.00254233
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64 0.00000000 0.00000000 -0.00000328 -0.00000049 0.00000000
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65 0.00000126 -0.00000002 0.00000000 0.00000000 0.00000000
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66 0.00000000 0.00000000 -0.00000547 -0.00000082 0.00000000
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67 0.00000000 0.00000000 0.00000109 -0.00000733 0.00000000
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68 0.00000002 0.00000110 0.00000000 0.00000000 0.00254233
|
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69 0.00000000 0.00000000 0.00000082 -0.00000547 0.00000000
|
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70 0.00000000 0.00000000 0.00000000 0.00000000 0.00600228
|
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56 57 58 59 60
|
||
1 0.00000000 0.00000000 0.00000000 0.00000000 0.02868643
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2 0.00000000 0.00000000 0.00000000 0.00000000 -0.01402587
|
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3 0.00000000 0.00000000 0.00000000 0.00000000 -0.00431971
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4 0.00000000 0.00000000 0.00000000 0.00000000 -0.01528840
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5 0.00000000 0.00000000 -0.00000362 -0.00000201 0.00000000
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6 0.00000000 0.00000000 0.00000201 -0.00000362 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00643628
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8 0.00000000 0.00000000 0.00001526 0.00000849 0.00000000
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9 0.00000000 0.00000000 -0.00000849 0.00001526 0.00000000
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10 0.00000000 0.00000000 0.00000000 0.00000000 0.01654535
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11 0.00000000 0.00000000 -0.00000037 -0.00000021 0.00000000
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12 0.00000000 0.00000000 0.00000021 -0.00000037 0.00000000
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13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00458554
|
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14 0.00963140 1.05945656 0.00000000 -0.00000000 -0.61129714
|
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15 1.22335506 -0.01112138 0.00000000 -0.00000000 0.00000000
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16 0.00000000 0.00000000 -1.06920924 -0.59456933 0.00000000
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17 -0.00963140 -1.05945656 -0.00000000 0.00000000 -0.61129714
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18 -0.00000000 -0.00000000 0.59456933 -1.06920924 0.00000000
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19 0.00000000 0.00000000 0.00000000 0.00000000 1.22384639
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20 -0.00467120 -0.51383346 -0.00000000 0.00000000 0.29620127
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21 -0.59332377 0.00539384 -0.00000000 0.00000000 0.00000000
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22 -0.00000000 -0.00000000 0.51856339 0.28836441 0.00000000
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23 0.00467120 0.51383346 0.00000000 -0.00000000 0.29620127
|
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24 0.00000000 0.00000000 -0.28836441 0.51856339 0.00000000
|
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25 0.00000000 0.00000000 0.00000000 0.00000000 -0.59442531
|
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26 0.00000000 0.00000000 -0.00000776 -0.00000432 0.00000000
|
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27 0.00000000 0.00000000 0.00000193 -0.00000347 0.00000000
|
||
28 0.00000001 0.00000120 0.00000000 0.00000000 -0.00257208
|
||
29 0.00000000 0.00000000 -0.00000347 -0.00000193 0.00000000
|
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30 0.00000139 -0.00000001 0.00000000 0.00000000 0.00000000
|
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31 0.00000000 0.00000000 -0.00000573 -0.00000319 0.00000000
|
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32 0.00000000 0.00000000 0.00000432 -0.00000776 0.00000000
|
||
33 -0.00000001 -0.00000120 0.00000000 0.00000000 -0.00257208
|
||
34 0.00000000 0.00000000 0.00000319 -0.00000573 0.00000000
|
||
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.00605985
|
||
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.23726585
|
||
37 0.00000000 0.00000000 0.00000000 0.00000000 0.10804912
|
||
38 0.00000000 0.00000000 0.00000000 0.00000000 0.06681204
|
||
39 0.00000000 0.00000000 0.00000000 0.00000000 0.09886550
|
||
40 0.00000000 0.00000000 -0.00070844 -0.00039395 0.00000000
|
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41 0.00000000 0.00000000 0.00039395 -0.00070844 0.00000000
|
||
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.01016785
|
||
43 0.00000000 0.00000000 0.00146320 0.00081366 0.00000000
|
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44 0.00000000 0.00000000 -0.00081366 0.00146320 0.00000000
|
||
45 0.00000000 0.00000000 0.00000000 0.00000000 0.02178048
|
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46 0.00000000 0.00000000 -0.00039863 -0.00022167 0.00000000
|
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47 0.00000000 0.00000000 0.00022167 -0.00039863 0.00000000
|
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00596688
|
||
49 -0.00000006 -0.00000711 0.00000000 0.00000000 0.00105093
|
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50 -0.00000820 0.00000007 0.00000000 0.00000000 0.00000000
|
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51 0.00000000 0.00000000 -0.00019799 -0.00011010 0.00000000
|
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52 0.00000006 0.00000711 0.00000000 0.00000000 0.00105093
|
||
53 0.00000000 0.00000000 0.00011010 -0.00019799 0.00000000
|
||
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01217782
|
||
55 0.00000003 0.00000357 0.00000000 0.00000000 -0.00028076
|
||
56 0.00000412 -0.00000004 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00009892 0.00005501 0.00000000
|
||
58 -0.00000003 -0.00000357 0.00000000 0.00000000 -0.00028076
|
||
59 0.00000000 0.00000000 -0.00005501 0.00009892 0.00000000
|
||
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00635079
|
||
61 0.00000000 0.00000000 -0.00044774 -0.00024898 0.00000000
|
||
62 0.00000000 0.00000000 0.00011135 -0.00020023 0.00000000
|
||
63 -0.00000000 -0.00000004 0.00000000 0.00000000 -0.00304799
|
||
64 0.00000000 0.00000000 -0.00020023 -0.00011135 0.00000000
|
||
65 -0.00000004 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00020068 -0.00011160 0.00000000
|
||
67 0.00000000 0.00000000 0.00024898 -0.00044774 0.00000000
|
||
68 0.00000000 0.00000004 0.00000000 0.00000000 -0.00304799
|
||
69 0.00000000 0.00000000 0.00011160 -0.00020068 0.00000000
|
||
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.00689873
|
||
61 62 63 64 65
|
||
1 -0.19634320 -9.20398020 0.00000000 0.00000000 11.41279418
|
||
2 0.05449583 2.11809013 0.00000000 0.00000000 -2.54585680
|
||
3 0.10261121 5.99816301 0.00000000 -0.00000000 -7.58917656
|
||
4 0.08491086 2.47286125 0.00000000 0.00000000 -2.99398687
|
||
5 0.00000000 0.00000000 0.05371594 -0.00414501 0.00000000
|
||
6 0.00000000 0.00000000 0.00414501 0.05371594 0.00000000
|
||
7 -0.10809833 -0.27500549 0.00000000 0.00000000 -0.48854588
|
||
8 0.00000000 0.00000000 -0.37309995 0.02879040 0.00000000
|
||
9 0.00000000 0.00000000 -0.02879040 -0.37309995 0.00000000
|
||
10 0.89150707 1.93869626 0.00000000 0.00000000 3.36525204
|
||
11 0.00000000 0.00000000 0.02599655 -0.00200603 0.00000000
|
||
12 0.00000000 0.00000000 0.00200603 0.02599655 0.00000000
|
||
13 -0.03502885 -0.13264505 0.00000000 0.00000000 -0.23665784
|
||
14 0.01192528 0.35865987 0.00000000 0.00000000 -0.45894355
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00000000 0.00000000 0.00033182 -0.00002561 0.00000000
|
||
17 0.01192528 0.35865987 0.00000000 0.00000000 -0.45894355
|
||
18 0.00000000 0.00000000 0.00002561 0.00033182 0.00000000
|
||
19 -0.00639538 0.35627203 0.00000000 0.00000000 -0.46219920
|
||
20 -0.01603065 -0.58506975 0.00000000 0.00000000 0.74969844
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 -0.00026168 0.00002019 0.00000000
|
||
23 -0.01603065 -0.58506975 0.00000000 0.00000000 0.74969844
|
||
24 0.00000000 0.00000000 -0.00002019 -0.00026168 0.00000000
|
||
25 0.00024591 -0.58329117 0.00000000 0.00000000 0.75230651
|
||
26 0.00000000 0.00000000 0.21122100 -0.01629895 0.00000000
|
||
27 0.00000000 0.00000000 0.00728911 0.09446090 0.00000000
|
||
28 -0.23554700 -0.49231603 0.00000000 0.00000000 -0.85068640
|
||
29 0.00000000 0.00000000 0.09446090 -0.00728911 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 0.09442441 -0.00728630 0.00000000
|
||
32 0.00000000 0.00000000 0.01629895 0.21122100 0.00000000
|
||
33 -0.23554700 -0.49231603 0.00000000 0.00000000 -0.85068640
|
||
34 0.00000000 0.00000000 0.00728630 0.09442441 0.00000000
|
||
35 -0.52379976 -1.10063849 0.00000000 0.00000000 -1.90181761
|
||
36 -14.79245664 0.15192887 0.00000000 0.00000000 0.31820247
|
||
37 3.34717588 -0.02831281 0.00000000 0.00000000 -0.07038994
|
||
38 9.77977003 -0.12105004 0.00000000 0.00000000 -0.21082808
|
||
39 3.91358183 -0.01840728 0.00000000 0.00000000 -0.09956012
|
||
40 0.00000000 0.00000000 1.37025496 -0.10573626 0.00000000
|
||
41 0.00000000 0.00000000 0.10573626 1.37025496 0.00000000
|
||
42 -0.03791661 1.00225452 0.00000000 0.00000000 0.72839283
|
||
43 0.00000000 0.00000000 -9.04963982 0.69831901 0.00000000
|
||
44 0.00000000 0.00000000 -0.69831901 -9.04963982 0.00000000
|
||
45 0.27046084 -6.73585689 -0.00000000 -0.00000000 -4.72046451
|
||
46 0.00000000 0.00000000 0.67001218 -0.05170175 0.00000000
|
||
47 0.00000000 0.00000000 0.05170175 0.67001218 0.00000000
|
||
48 -0.01719291 0.47931975 0.00000000 0.00000000 0.36970542
|
||
49 0.58571880 -0.00316815 0.00000000 0.00000000 -0.01678802
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 -0.00001211 0.00000093 0.00000000
|
||
52 0.58571880 -0.00316815 0.00000000 0.00000000 -0.01678802
|
||
53 0.00000000 0.00000000 -0.00000093 -0.00001211 0.00000000
|
||
54 0.58691845 -0.01338367 0.00000000 0.00000000 -0.00390721
|
||
55 -0.96813483 0.00886780 0.00000000 0.00000000 0.02674028
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 0.00000969 -0.00000075 0.00000000
|
||
58 -0.96813483 0.00886780 0.00000000 0.00000000 0.02674028
|
||
59 0.00000000 0.00000000 0.00000075 0.00000969 0.00000000
|
||
60 -0.96919551 0.01806281 0.00000000 0.00000000 0.01483007
|
||
61 0.00000000 0.00000000 5.07360364 -0.39150662 0.00000000
|
||
62 0.00000000 0.00000000 0.17508708 2.26898453 0.00000000
|
||
63 -0.06906205 1.69667885 0.00000000 0.00000000 1.17656963
|
||
64 0.00000000 0.00000000 2.26898453 -0.17508708 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 2.26898324 -0.17508698 0.00000000
|
||
67 0.00000000 0.00000000 0.39150662 5.07360364 -0.00000000
|
||
68 -0.06906205 1.69667885 0.00000000 0.00000000 1.17656963
|
||
69 0.00000000 0.00000000 0.17508698 2.26898324 0.00000000
|
||
70 -0.15424133 3.79225625 0.00000000 0.00000000 2.63308551
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 2.52577714 49.56025490 58.43623598
|
||
2 0.00000000 0.00000000 -0.51703395 -24.03247781 -28.30710467
|
||
3 0.00000000 0.00000000 -1.75852432 -29.17283661 -34.50753612
|
||
4 0.00000000 0.00000000 -0.62130790 -13.98737637 -16.36626483
|
||
5 0.01808667 -1.35654274 0.00000000 0.00000000 0.00000000
|
||
6 -1.35654274 -0.01808667 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 1.25318089 -0.06701966 0.09333892
|
||
8 -0.12030619 9.02324813 0.00000000 0.00000000 0.00000000
|
||
9 9.02324813 0.12030619 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 -8.17496845 0.24824614 -0.34738805
|
||
11 0.00889715 -0.66730724 0.00000000 0.00000000 0.00000000
|
||
12 -0.66730724 -0.00889715 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 0.62475534 -0.06326918 0.07946490
|
||
14 0.00000000 0.00000000 -0.11000996 3.20947928 3.78821097
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 -0.00000021 0.00001601 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 -0.11000996 3.20947928 3.78821097
|
||
18 0.00001601 0.00000021 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 -0.11755314 3.21812199 3.77905476
|
||
20 0.00000000 0.00000000 0.17703596 2.99709781 3.53361979
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000017 -0.00001266 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 0.17703596 2.99709781 3.53361979
|
||
24 -0.00001266 -0.00000017 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 0.18358635 2.98202475 3.54939439
|
||
26 0.06748760 -5.06172936 0.00000000 0.00000000 0.00000000
|
||
27 -2.26367419 -0.03018137 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 2.04133484 -0.04745860 0.06788350
|
||
29 0.03018137 -2.26367419 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.03018140 -2.26367603 0.00000000 0.00000000 0.00000000
|
||
32 -5.06172936 -0.06748760 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 2.04133484 -0.04745860 0.06788350
|
||
34 -2.26367603 -0.03018140 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 4.56565505 -0.10866474 0.15442517
|
||
36 0.00000000 0.00000000 -1.69919535 58.33334001 -49.67745944
|
||
37 0.00000000 0.00000000 0.31069813 -28.28262046 24.06084040
|
||
38 0.00000000 0.00000000 1.25618203 -34.35549723 29.35103594
|
||
39 0.00000000 0.00000000 0.38153146 -16.44289765 13.89581240
|
||
40 -0.00085920 0.06444233 0.00000000 0.00000000 0.00000000
|
||
41 0.06444233 0.00085920 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 0.64051138 0.05106776 0.10290701
|
||
43 0.00546929 -0.41021000 0.00000000 0.00000000 0.00000000
|
||
44 -0.41021000 -0.00546929 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 -3.99649144 -0.18887785 -0.38277685
|
||
46 -0.00042606 0.03195558 0.00000000 0.00000000 0.00000000
|
||
47 0.03195558 0.00042606 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 0.32428191 0.04961058 0.08861692
|
||
49 0.00000000 0.00000000 0.08012764 3.77847728 -3.22113861
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 -0.00000423 0.00031715 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 0.08012764 3.77847728 -3.22113861
|
||
53 0.00031715 0.00000423 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 0.08970242 3.78552038 -3.21072016
|
||
55 0.00000000 0.00000000 -0.13061952 3.52797646 -3.00426629
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000340 -0.00025510 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 -0.13061952 3.52797646 -3.00426629
|
||
59 -0.00025510 -0.00000340 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 -0.13889565 3.51565220 -3.02225866
|
||
61 -0.00304094 0.22807745 0.00000000 0.00000000 0.00000000
|
||
62 0.10199934 0.00135995 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 0.98823130 0.03586943 0.07462610
|
||
64 -0.00135995 0.10199934 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 -0.00136043 0.10203582 0.00000000 0.00000000 0.00000000
|
||
67 0.22807745 0.00304094 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 0.98823130 0.03586943 0.07462610
|
||
69 0.10203582 0.00136043 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 2.21110441 0.08229066 0.16987640
|
||
|
||
-----------------------------------------
|
||
UHF spin-down orbital coefficients
|
||
-----------------------------------------
|
||
1 2 3 4 5
|
||
1 1.01080153 0.03628784 0.06045582 -0.06076774 0.00000000
|
||
2 -0.00496048 -0.00778797 0.23210308 -0.06021147 0.00000000
|
||
3 -0.00756781 0.11132137 -2.51557595 0.58143203 0.00000000
|
||
4 -0.00271457 -0.07768355 1.95280529 -0.45638121 0.00000000
|
||
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.00915014
|
||
6 0.00000000 0.00000000 0.00000000 0.00000000 0.73067744
|
||
7 -0.00001514 -0.02161448 0.00057174 0.18701138 0.00000000
|
||
8 0.00000000 0.00000000 0.00000000 0.00000000 0.03302997
|
||
9 0.00000000 0.00000000 0.00000000 0.00000000 -2.63758419
|
||
10 0.00005554 0.07749606 -0.00209308 -0.67506009 0.00000000
|
||
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.01874078
|
||
12 0.00000000 0.00000000 0.00000000 0.00000000 1.49653110
|
||
13 -0.00000839 -0.04056347 0.00056362 0.36445172 0.00000000
|
||
14 0.00071975 -0.00128825 0.02321099 -0.00459300 0.00000000
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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||
19 0.58691845 -0.01338367 0.00000000 0.00000000 0.00390721
|
||
20 -0.96813483 0.00886780 0.00000000 0.00000000 -0.02674028
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 0.00000000 0.00000000 0.00000048 0.00000970 0.00000000
|
||
23 -0.96813483 0.00886780 0.00000000 0.00000000 -0.02674028
|
||
24 0.00000000 0.00000000 -0.00000970 0.00000048 0.00000000
|
||
25 -0.96919551 0.01806281 0.00000000 0.00000000 -0.01483007
|
||
26 0.00000000 0.00000000 -0.24917777 -5.08258220 0.00000000
|
||
27 0.00000000 0.00000000 2.27299986 -0.11143569 0.00000000
|
||
28 0.06906205 -1.69667885 0.00000000 0.00000000 1.17656963
|
||
29 0.00000000 0.00000000 -0.11143569 -2.27299986 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 0.00000000 0.00000000 -0.11143562 -2.27299856 0.00000000
|
||
32 0.00000000 0.00000000 5.08258220 -0.24917777 0.00000000
|
||
33 0.06906205 -1.69667885 0.00000000 0.00000000 1.17656963
|
||
34 0.00000000 0.00000000 2.27299856 -0.11143562 0.00000000
|
||
35 0.15424133 -3.79225625 0.00000000 0.00000000 2.63308551
|
||
36 -0.19634320 -9.20398020 0.00000000 0.00000000 -11.41279418
|
||
37 0.05449583 2.11809013 0.00000000 0.00000000 2.54585680
|
||
38 0.10261121 5.99816301 0.00000000 0.00000000 7.58917656
|
||
39 0.08491086 2.47286125 0.00000000 0.00000000 2.99398687
|
||
40 0.00000000 0.00000000 -0.00263813 -0.05381100 0.00000000
|
||
41 0.00000000 0.00000000 0.05381100 -0.00263813 0.00000000
|
||
42 0.10809833 0.27500549 0.00000000 0.00000000 -0.48854588
|
||
43 0.00000000 0.00000000 0.01832390 0.37376021 0.00000000
|
||
44 0.00000000 0.00000000 -0.37376021 0.01832390 0.00000000
|
||
45 -0.89150707 -1.93869626 0.00000000 0.00000000 3.36525204
|
||
46 0.00000000 0.00000000 -0.00127676 -0.02604256 0.00000000
|
||
47 0.00000000 0.00000000 0.02604256 -0.00127676 0.00000000
|
||
48 0.03502885 0.13264505 0.00000000 0.00000000 -0.23665784
|
||
49 0.01192528 0.35865987 0.00000000 0.00000000 0.45894355
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00000000 0.00000000 0.00001630 0.00033241 0.00000000
|
||
52 0.01192528 0.35865987 0.00000000 0.00000000 0.45894355
|
||
53 0.00000000 0.00000000 -0.00033241 0.00001630 0.00000000
|
||
54 -0.00639538 0.35627203 0.00000000 0.00000000 0.46219920
|
||
55 -0.01603065 -0.58506975 0.00000000 0.00000000 -0.74969844
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 0.00000000 0.00000000 -0.00001285 -0.00026214 0.00000000
|
||
58 -0.01603065 -0.58506975 0.00000000 0.00000000 -0.74969844
|
||
59 0.00000000 0.00000000 0.00026214 -0.00001285 0.00000000
|
||
60 0.00024591 -0.58329117 0.00000000 0.00000000 -0.75230651
|
||
61 0.00000000 0.00000000 -0.01037361 -0.21159479 0.00000000
|
||
62 0.00000000 0.00000000 0.09462807 -0.00463922 0.00000000
|
||
63 0.23554700 0.49231603 0.00000000 0.00000000 -0.85068640
|
||
64 0.00000000 0.00000000 -0.00463922 -0.09462807 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 0.00000000 0.00000000 -0.00463743 -0.09459151 0.00000000
|
||
67 0.00000000 0.00000000 0.21159479 -0.01037361 0.00000000
|
||
68 0.23554700 0.49231603 0.00000000 0.00000000 -0.85068640
|
||
69 0.00000000 0.00000000 0.09459151 -0.00463743 0.00000000
|
||
70 0.52379976 1.10063849 0.00000000 0.00000000 -1.90181761
|
||
66 67 68 69 70
|
||
1 0.00000000 0.00000000 -1.69919535 58.33334006 49.67745938
|
||
2 0.00000000 0.00000000 0.31069813 -28.28262048 -24.06084037
|
||
3 0.00000000 0.00000000 1.25618203 -34.35549726 -29.35103590
|
||
4 0.00000000 0.00000000 0.38153146 -16.44289767 -13.89581238
|
||
5 -0.06417658 -0.00590917 0.00000000 0.00000000 0.00000000
|
||
6 -0.00590917 0.06417658 0.00000000 0.00000000 0.00000000
|
||
7 0.00000000 0.00000000 -0.64051138 -0.05106776 0.10290701
|
||
8 0.40851838 0.03761501 0.00000000 0.00000000 0.00000000
|
||
9 0.03761501 -0.40851838 0.00000000 0.00000000 0.00000000
|
||
10 0.00000000 0.00000000 3.99649144 0.18887785 -0.38277685
|
||
11 -0.03182380 -0.00293023 0.00000000 0.00000000 0.00000000
|
||
12 -0.00293023 0.03182380 0.00000000 0.00000000 0.00000000
|
||
13 0.00000000 0.00000000 -0.32428191 -0.04961058 0.08861692
|
||
14 0.00000000 0.00000000 0.08012764 3.77847728 3.22113860
|
||
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
16 0.00031584 0.00002908 0.00000000 0.00000000 0.00000000
|
||
17 0.00000000 0.00000000 0.08012764 3.77847728 3.22113860
|
||
18 0.00002908 -0.00031584 0.00000000 0.00000000 0.00000000
|
||
19 0.00000000 0.00000000 0.08970242 3.78552038 3.21072016
|
||
20 0.00000000 0.00000000 -0.13061952 3.52797646 3.00426629
|
||
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
22 -0.00025405 -0.00002339 0.00000000 0.00000000 0.00000000
|
||
23 0.00000000 0.00000000 -0.13061952 3.52797646 3.00426629
|
||
24 -0.00002339 0.00025405 0.00000000 0.00000000 0.00000000
|
||
25 0.00000000 0.00000000 -0.13889565 3.51565220 3.02225866
|
||
26 -0.22713691 -0.02091401 0.00000000 0.00000000 0.00000000
|
||
27 -0.00935303 0.10157871 0.00000000 0.00000000 0.00000000
|
||
28 0.00000000 0.00000000 -0.98823130 -0.03586943 0.07462610
|
||
29 -0.10157871 -0.00935303 0.00000000 0.00000000 0.00000000
|
||
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
31 -0.10161504 -0.00935637 0.00000000 0.00000000 0.00000000
|
||
32 -0.02091401 0.22713691 0.00000000 0.00000000 0.00000000
|
||
33 0.00000000 0.00000000 -0.98823130 -0.03586943 0.07462610
|
||
34 -0.00935637 0.10161504 0.00000000 0.00000000 0.00000000
|
||
35 0.00000000 0.00000000 -2.21110441 -0.08229066 0.16987640
|
||
36 0.00000000 0.00000000 2.52577714 49.56025484 -58.43623603
|
||
37 0.00000000 0.00000000 -0.51703395 -24.03247778 28.30710470
|
||
38 0.00000000 0.00000000 -1.75852432 -29.17283657 34.50753615
|
||
39 0.00000000 0.00000000 -0.62130790 -13.98737635 16.36626484
|
||
40 1.35094865 0.12439085 0.00000000 0.00000000 0.00000000
|
||
41 0.12439085 -1.35094865 0.00000000 0.00000000 0.00000000
|
||
42 0.00000000 0.00000000 -1.25318089 0.06701966 0.09333892
|
||
43 -8.98603819 -0.82740443 0.00000000 0.00000000 0.00000000
|
||
44 -0.82740443 8.98603819 0.00000000 0.00000000 0.00000000
|
||
45 0.00000000 0.00000000 8.17496845 -0.24824614 -0.34738805
|
||
46 0.66455541 0.06119005 0.00000000 0.00000000 0.00000000
|
||
47 0.06119005 -0.66455541 0.00000000 0.00000000 0.00000000
|
||
48 0.00000000 0.00000000 -0.62475534 0.06326918 0.07946490
|
||
49 0.00000000 0.00000000 -0.11000996 3.20947928 -3.78821098
|
||
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
51 0.00001594 0.00000147 0.00000000 0.00000000 0.00000000
|
||
52 0.00000000 0.00000000 -0.11000996 3.20947928 -3.78821098
|
||
53 0.00000147 -0.00001594 0.00000000 0.00000000 0.00000000
|
||
54 0.00000000 0.00000000 -0.11755314 3.21812199 -3.77905476
|
||
55 0.00000000 0.00000000 0.17703596 2.99709780 -3.53361979
|
||
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
57 -0.00001261 -0.00000116 0.00000000 0.00000000 0.00000000
|
||
58 0.00000000 0.00000000 0.17703596 2.99709780 -3.53361979
|
||
59 -0.00000116 0.00001261 0.00000000 0.00000000 0.00000000
|
||
60 0.00000000 0.00000000 0.18358635 2.98202475 -3.54939439
|
||
61 5.04085588 0.46414520 0.00000000 0.00000000 0.00000000
|
||
62 0.20757204 -2.25433928 0.00000000 0.00000000 0.00000000
|
||
63 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350
|
||
64 2.25433928 0.20757204 0.00000000 0.00000000 0.00000000
|
||
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
|
||
66 2.25434112 0.20757221 0.00000000 0.00000000 0.00000000
|
||
67 0.46414520 -5.04085588 0.00000000 0.00000000 0.00000000
|
||
68 0.00000000 0.00000000 -2.04133484 0.04745860 0.06788350
|
||
69 0.20757221 -2.25434112 0.00000000 0.00000000 0.00000000
|
||
70 0.00000000 0.00000000 -4.56565505 0.10866474 0.15442517
|
||
|
||
---------------------------------------
|
||
UHF spin-up orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993907
|
||
2 0.04562365
|
||
3 0.24285994
|
||
4 0.35108630
|
||
5 0.47827407
|
||
6 0.47827407
|
||
7 0.48327532
|
||
8 0.54475389
|
||
9 0.54475389
|
||
10 0.56674954
|
||
11 1.12741168
|
||
12 1.22143510
|
||
13 1.81558007
|
||
14 1.82535763
|
||
15 1.82535763
|
||
16 1.89462257
|
||
17 1.89462257
|
||
18 1.92760013
|
||
19 2.06814562
|
||
20 2.06814562
|
||
21 2.06814921
|
||
22 2.06814921
|
||
23 2.07062463
|
||
24 2.11293158
|
||
25 2.11293158
|
||
26 2.11293163
|
||
27 2.11293163
|
||
28 2.11504583
|
||
29 3.05822117
|
||
30 3.13379301
|
||
31 4.41457215
|
||
32 4.43050752
|
||
33 4.43050752
|
||
34 4.47929186
|
||
35 4.47929186
|
||
36 4.51856364
|
||
37 6.05501428
|
||
38 6.05501428
|
||
39 6.05501529
|
||
40 6.05501529
|
||
41 6.05501571
|
||
42 6.05501571
|
||
43 6.05508091
|
||
44 6.08671910
|
||
45 6.08671910
|
||
46 6.08672002
|
||
47 6.08672002
|
||
48 6.08672019
|
||
49 6.08672019
|
||
50 6.08678400
|
||
51 8.12085547
|
||
52 8.12085547
|
||
53 8.12085654
|
||
54 8.12085654
|
||
55 8.12181708
|
||
56 8.16500045
|
||
57 8.16500045
|
||
58 8.16500109
|
||
59 8.16500109
|
||
60 8.16594368
|
||
61 9.63888923
|
||
62 9.68721562
|
||
63 9.70010218
|
||
64 9.70010218
|
||
65 9.70939965
|
||
66 9.74330949
|
||
67 9.74330949
|
||
68 9.76206097
|
||
69 22.39551227
|
||
70 22.46992818
|
||
|
||
---------------------------------------
|
||
UHF spin-down orbital energies
|
||
---------------------------------------
|
||
1
|
||
1 -0.49993907
|
||
2 0.04562365
|
||
3 0.24285994
|
||
4 0.35108630
|
||
5 0.47827407
|
||
6 0.47827407
|
||
7 0.48327532
|
||
8 0.54475389
|
||
9 0.54475389
|
||
10 0.56674954
|
||
11 1.12741168
|
||
12 1.22143510
|
||
13 1.81558007
|
||
14 1.82535763
|
||
15 1.82535763
|
||
16 1.89462257
|
||
17 1.89462257
|
||
18 1.92760013
|
||
19 2.06814562
|
||
20 2.06814562
|
||
21 2.06814921
|
||
22 2.06814921
|
||
23 2.07062463
|
||
24 2.11293158
|
||
25 2.11293158
|
||
26 2.11293163
|
||
27 2.11293163
|
||
28 2.11504583
|
||
29 3.05822117
|
||
30 3.13379301
|
||
31 4.41457215
|
||
32 4.43050752
|
||
33 4.43050752
|
||
34 4.47929186
|
||
35 4.47929186
|
||
36 4.51856364
|
||
37 6.05501428
|
||
38 6.05501428
|
||
39 6.05501529
|
||
40 6.05501529
|
||
41 6.05501571
|
||
42 6.05501571
|
||
43 6.05508091
|
||
44 6.08671910
|
||
45 6.08671910
|
||
46 6.08672002
|
||
47 6.08672002
|
||
48 6.08672019
|
||
49 6.08672019
|
||
50 6.08678400
|
||
51 8.12085547
|
||
52 8.12085547
|
||
53 8.12085654
|
||
54 8.12085654
|
||
55 8.12181708
|
||
56 8.16500045
|
||
57 8.16500045
|
||
58 8.16500109
|
||
59 8.16500109
|
||
60 8.16594368
|
||
61 9.63888923
|
||
62 9.68721562
|
||
63 9.70010218
|
||
64 9.70010218
|
||
65 9.70939965
|
||
66 9.74330949
|
||
67 9.74330949
|
||
68 9.76206097
|
||
69 22.39551227
|
||
70 22.46992818
|
||
|
||
Total CPU time for UHF = 1.579 seconds
|
||
|
||
|
||
AO to MO transformation... Please be patient
|
||
|
||
Total CPU time for AO to MO transformation = 15.838 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 | 0.546636 | 14.874736 |
|
||
| 2 | 0.546681 | 14.875938 |
|
||
| 3 | 0.786010 | 21.388423 |
|
||
| 4 | 0.786152 | 21.392288 |
|
||
| 5 | 0.855732 | 23.285647 |
|
||
| 6 | 0.856357 | 23.302658 |
|
||
| 7 | 1.022361 | 27.819860 |
|
||
| 8 | 1.028807 | 27.995271 |
|
||
| 9 | 1.038278 | 28.252992 |
|
||
| 10 | 1.038278 | 28.252992 |
|
||
| 11 | 1.042572 | 28.369820 |
|
||
| 12 | 1.042572 | 28.369820 |
|
||
| 13 | 1.046001 | 28.463124 |
|
||
| 14 | 1.046001 | 28.463124 |
|
||
| 15 | 1.046169 | 28.467711 |
|
||
| 16 | 1.046169 | 28.467711 |
|
||
| 17 | 1.085280 | 29.531968 |
|
||
| 18 | 1.086832 | 29.574213 |
|
||
| 19 | 1.703822 | 46.363352 |
|
||
| 20 | 1.703971 | 46.367407 |
|
||
-------------------------------------------------------------
|
||
|
||
*** 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| -13.604035 -13.604035| 0.013077 0.013077| 0.964408 0.964408| -13.591423 -13.591423|
|
||
| 2| 1.241483 1.241483| -0.736075 -0.736075| 0.982911 0.982911| 0.517986 0.517986|
|
||
| 3| 6.608556 6.608556| -0.194538 -0.194538| 0.993158 0.993158| 6.415348 6.415348|
|
||
| 4| 9.553545 9.553545| -0.911936 -0.911936| 0.971598 0.971598| 8.667510 8.667510|
|
||
| 5| 13.014500 13.014500| -0.284187 -0.284187| 0.990740 0.990740| 12.732945 12.732945|
|
||
| 6| 13.014500 13.014500| -0.284187 -0.284187| 0.990740 0.990740| 12.732945 12.732945|
|
||
| 7| 13.150591 13.150591| -0.366524 -0.366524| 0.987248 0.987248| 12.788741 12.788741|
|
||
| 8| 14.823508 14.823508| -0.566474 -0.566474| 0.978712 0.978712| 14.269094 14.269094|
|
||
| 9| 14.823508 14.823508| -0.566474 -0.566474| 0.978712 0.978712| 14.269094 14.269094|
|
||
| 10| 15.422041 15.422041| -0.583496 -0.583496| 0.956025 0.956025| 14.864203 14.864203|
|
||
| 11| 30.678434 30.678434| -0.576211 -0.576211| 0.652457 0.652457| 30.302482 30.302482|
|
||
| 12| 33.236942 33.236942| -0.456690 -0.456690| 0.499313 0.499313| 33.008911 33.008911|
|
||
| 13| 49.404450 49.404450| -0.824118 -0.824118| 0.939285 0.939285| 48.630368 48.630368|
|
||
| 14| 49.670511 49.670511| -0.843841 -0.843841| 0.947948 0.947948| 48.870594 48.870594|
|
||
| 15| 49.670511 49.670511| -0.843841 -0.843841| 0.947948 0.947948| 48.870594 48.870594|
|
||
| 16| 51.555306 51.555306| -1.039626 -1.039626| 0.932645 0.932645| 50.585704 50.585704|
|
||
| 17| 51.555306 51.555306| -1.039626 -1.039626| 0.932645 0.932645| 50.585704 50.585704|
|
||
| 18| 52.452671 52.452671| -1.069952 -1.069952| 0.798966 0.798966| 51.597816 51.597816|
|
||
| 19| 56.277109 56.277109| -0.557291 -0.557291| 0.955655 0.955655| 55.744531 55.744531|
|
||
| 20| 56.277109 56.277109| -0.557291 -0.557291| 0.955655 0.955655| 55.744531 55.744531|
|
||
| 21| 56.277206 56.277206| -0.554272 -0.554272| 0.953363 0.953363| 55.748784 55.748784|
|
||
| 22| 56.277206 56.277206| -0.554272 -0.554272| 0.953363 0.953363| 55.748784 55.748784|
|
||
| 23| 56.344566 56.344566| -0.552521 -0.552521| 0.919245 0.919245| 55.836664 55.836664|
|
||
| 24| 57.495797 57.495797| -0.657169 -0.657169| 0.950898 0.950898| 56.870896 56.870896|
|
||
| 25| 57.495797 57.495797| -0.657169 -0.657169| 0.950898 0.950898| 56.870896 56.870896|
|
||
| 26| 57.495798 57.495798| -0.663435 -0.663435| 0.942736 0.942736| 56.870355 56.870355|
|
||
| 27| 57.495798 57.495798| -0.663435 -0.663435| 0.942736 0.942736| 56.870355 56.870355|
|
||
| 28| 57.553329 57.553329| -0.667151 -0.667151| 0.937255 0.937255| 56.928038 56.928038|
|
||
| 29| 83.218437 83.218437| 0.506778 0.506778| 0.694206 0.694206| 83.570245 83.570245|
|
||
| 30| 85.274851 85.274851| 0.296869 0.296869| 0.705612 0.705612| 85.484325 85.484325|
|
||
| 31| 120.126627 120.126627| -0.658028 -0.658028| 0.847756 0.847756| 119.568780 119.568780|
|
||
| 32| 120.560250 120.560250| -0.719169 -0.719169| 0.607102 0.607102| 120.123642 120.123642|
|
||
| 33| 120.560250 120.560250| -0.719169 -0.719169| 0.607102 0.607102| 120.123642 120.123642|
|
||
| 34| 121.887740 121.887740| -0.750608 -0.750608| 0.848037 0.848037| 121.251197 121.251197|
|
||
| 35| 121.887740 121.887740| -0.750608 -0.750608| 0.848037 0.848037| 121.251197 121.251197|
|
||
| 36| 122.956379 122.956379| -0.733572 -0.733572| 0.814123 0.814123| 122.359161 122.359161|
|
||
| 37| 164.765331 164.765331| -0.763445 -0.763445| 0.959875 0.959875| 164.032519 164.032519|
|
||
| 38| 164.765331 164.765331| -0.763445 -0.763445| 0.959875 0.959875| 164.032519 164.032519|
|
||
| 39| 164.765358 164.765358| -0.763041 -0.763041| 0.959862 0.959862| 164.032945 164.032945|
|
||
| 40| 164.765358 164.765358| -0.763041 -0.763041| 0.959862 0.959862| 164.032945 164.032945|
|
||
| 41| 164.765370 164.765370| -0.762509 -0.762509| 0.959827 0.959827| 164.033493 164.033493|
|
||
| 42| 164.765370 164.765370| -0.762509 -0.762509| 0.959827 0.959827| 164.033493 164.033493|
|
||
| 43| 164.767144 164.767144| -0.762302 -0.762302| 0.959800 0.959800| 164.035487 164.035487|
|
||
| 44| 165.628063 165.628063| -0.801833 -0.801833| 0.957759 0.957759| 164.860101 164.860101|
|
||
| 45| 165.628063 165.628063| -0.801833 -0.801833| 0.957759 0.957759| 164.860101 164.860101|
|
||
| 46| 165.628088 165.628088| -0.801425 -0.801425| 0.957744 0.957744| 164.860528 164.860528|
|
||
| 47| 165.628088 165.628088| -0.801425 -0.801425| 0.957744 0.957744| 164.860528 164.860528|
|
||
| 48| 165.628093 165.628093| -0.801098 -0.801098| 0.957293 0.957293| 164.861208 164.861208|
|
||
| 49| 165.628093 165.628093| -0.801098 -0.801098| 0.957293 0.957293| 164.861208 164.861208|
|
||
| 50| 165.629829 165.629829| -0.800454 -0.800454| 0.957191 0.957191| 164.863642 164.863642|
|
||
| 51| 220.979733 220.979733| -2.229370 -2.229370| 0.867768 0.867768| 219.045158 219.045158|
|
||
| 52| 220.979733 220.979733| -2.229370 -2.229370| 0.867768 0.867768| 219.045158 219.045158|
|
||
| 53| 220.979762 220.979762| -2.215993 -2.215993| 0.851516 0.851516| 219.092808 219.092808|
|
||
| 54| 220.979762 220.979762| -2.215993 -2.215993| 0.851516 0.851516| 219.092808 219.092808|
|
||
| 55| 221.005900 221.005900| -2.222518 -2.222518| 0.864822 0.864822| 219.083817 219.083817|
|
||
| 56| 222.180979 222.180979| -2.323434 -2.323434| 0.861291 0.861291| 220.179827 220.179827|
|
||
| 57| 222.180979 222.180979| -2.323434 -2.323434| 0.861291 0.861291| 220.179827 220.179827|
|
||
| 58| 222.180996 222.180996| -2.314670 -2.314670| 0.860304 0.860304| 220.189677 220.189677|
|
||
| 59| 222.180996 222.180996| -2.314670 -2.314670| 0.860304 0.860304| 220.189677 220.189677|
|
||
| 60| 222.206646 222.206646| -2.309519 -2.309519| 0.844402 0.844402| 220.256483 220.256483|
|
||
| 61| 262.287536 262.287536| -2.752080 -2.752080| 0.888282 0.888282| 259.842913 259.842913|
|
||
| 62| 263.602564 263.602564| -2.119842 -2.119842| 0.912492 0.912492| 261.668225 261.668225|
|
||
| 63| 263.953225 263.953225| -1.705403 -1.705403| 0.928678 0.928678| 262.369454 262.369454|
|
||
| 64| 263.953225 263.953225| -1.705403 -1.705403| 0.928678 0.928678| 262.369454 262.369454|
|
||
| 65| 264.206222 264.206222| -2.447283 -2.447283| 0.901832 0.901832| 261.999183 261.999183|
|
||
| 66| 265.128956 265.128956| -1.773698 -1.773698| 0.925825 0.925825| 263.486821 263.486821|
|
||
| 67| 265.128956 265.128956| -1.773698 -1.773698| 0.925825 0.925825| 263.486821 263.486821|
|
||
| 68| 265.639210 265.639210| -1.860367 -1.860367| 0.921507 0.921507| 263.924868 263.924868|
|
||
| 69| 609.412930 609.412930| -0.949251 -0.949251| 0.966588 0.966588| 608.495395 608.495395|
|
||
| 70| 611.437890 611.437890| -1.026482 -1.026482| 0.960869 0.960869| 610.451575 610.451575|
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
UG0W0 HOMO energy: -13.591423 eV
|
||
UG0W0 LUMO energy: 0.517986 eV
|
||
UG0W0 HOMO-LUMO gap : 14.109409 eV
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
RPA@UG0W0 total energy : -1.028205 au
|
||
RPA@UG0W0 correlation energy: -0.028302 au
|
||
GM@UG0W0 total energy : -1.054041 au
|
||
GM@UG0W0 correlation energy: -0.054139 au
|
||
--------------------------------------------------------------------------------------------------------------------------------
|
||
|
||
|
||
-------------------------------------------------------------
|
||
BSE@UGW calculation: spin-conserved manifold
|
||
-------------------------------------------------------------
|
||
| State | Excitation energy (au) | Excitation energy (eV) |
|
||
-------------------------------------------------------------
|
||
| 1 | 0.374088 | 10.179446 |
|
||
| 2 | 0.374149 | 10.181124 |
|
||
| 3 | 0.479480 | 13.047318 |
|
||
| 4 | 0.480020 | 13.062002 |
|
||
| 5 | 0.584243 | 15.898057 |
|
||
| 6 | 0.592713 | 16.128529 |
|
||
| 7 | 0.606340 | 16.499352 |
|
||
| 8 | 0.606340 | 16.499352 |
|
||
| 9 | 0.611170 | 16.630777 |
|
||
| 10 | 0.611170 | 16.630777 |
|
||
| 11 | 0.714160 | 19.433282 |
|
||
| 12 | 0.714949 | 19.454764 |
|
||
| 13 | 0.886741 | 24.129446 |
|
||
| 14 | 0.887048 | 24.137796 |
|
||
| 15 | 0.887455 | 24.148892 |
|
||
| 16 | 0.887455 | 24.148892 |
|
||
| 17 | 0.887467 | 24.149219 |
|
||
| 18 | 0.887467 | 24.149219 |
|
||
| 19 | 1.246607 | 33.921900 |
|
||
| 20 | 1.246623 | 33.922347 |
|
||
-------------------------------------------------------------
|
||
|
||
---------------------------------------------------------------
|
||
Transition dipole moment (au)
|
||
---------------------------------------------------------------
|
||
# X Y Z dip. str. osc. str.
|
||
---------------------------------------------------------------
|
||
1 -0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
2 -0.000000 0.000000 -0.323921 0.104925 0.026172
|
||
3 -0.000000 0.000000 0.135756 0.018430 0.005891
|
||
4 0.000000 -0.000000 0.000000 0.000000 0.000000
|
||
5 0.000000 -0.000000 -1.239842 1.537207 0.598735
|
||
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
7 -0.000000 0.000000 0.000000 0.000000 0.000000
|
||
8 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
9 1.223347 -0.535011 0.000000 1.782816 0.726402
|
||
10 0.535011 1.223347 -0.000000 1.782816 0.726402
|
||
11 -0.000000 0.000000 0.398500 0.158802 0.075607
|
||
12 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
13 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
14 -0.000000 -0.000000 -0.013375 0.000179 0.000106
|
||
15 -0.014717 -0.000460 0.000000 0.000217 0.000128
|
||
16 0.000460 -0.014717 0.000000 0.000217 0.000128
|
||
17 -0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
18 0.000000 -0.000000 -0.000000 0.000000 0.000000
|
||
19 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
20 -0.000000 -0.000000 0.009900 0.000098 0.000081
|
||
---------------------------------------------------------------
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 1: 10.179446 eV f = 0.0000 <S**2> = 0.2687
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697165
|
||
1A -> 3A = -0.109573
|
||
1B -> 2B = -0.697165
|
||
1B -> 3B = 0.109573
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 2: 10.181124 eV f = 0.0262 <S**2> = 0.2777
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.697713
|
||
1A -> 3A = -0.102442
|
||
1B -> 2B = 0.697713
|
||
1B -> 3B = -0.102442
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 3: 13.047318 eV f = 0.0059 <S**2> = 0.9497
|
||
-------------------------------------------------------------
|
||
1A -> 3A = -0.694273
|
||
1B -> 3B = -0.694273
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 4: 13.062002 eV f = 0.0000 <S**2> = 0.9491
|
||
-------------------------------------------------------------
|
||
1A -> 2A = -0.106926
|
||
1A -> 3A = 0.693381
|
||
1B -> 2B = -0.106926
|
||
1B -> 3B = -0.693381
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 5: 15.898057 eV f = 0.5987 <S**2> = 0.9266
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.447700
|
||
1A -> 7A = 0.515043
|
||
1A -> 10A = -0.168143
|
||
1B -> 4B = -0.447700
|
||
1B -> 7B = -0.515043
|
||
1B -> 10B = -0.168143
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 6: 16.128529 eV f = 0.0000 <S**2> = 0.9251
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.459500
|
||
1A -> 7A = 0.505606
|
||
1A -> 10A = -0.168540
|
||
1B -> 4B = 0.459500
|
||
1B -> 7B = 0.505606
|
||
1B -> 10B = 0.168540
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 7: 16.499352 eV f = 0.0000 <S**2> = 1.0004
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.691324
|
||
1A -> 6A = -0.144970
|
||
1B -> 5B = 0.399773
|
||
1B -> 6B = 0.582346
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 8: 16.499352 eV f = 0.0000 <S**2> = 1.0004
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.144970
|
||
1A -> 6A = 0.691324
|
||
1B -> 5B = -0.582346
|
||
1B -> 6B = 0.399773
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 9: 16.630777 eV f = 0.7264 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 5A = 0.705959
|
||
1B -> 5B = -0.291079
|
||
1B -> 6B = -0.643503
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 10: 16.630777 eV f = 0.7264 <S**2> = 0.9998
|
||
-------------------------------------------------------------
|
||
1A -> 6A = 0.705959
|
||
1B -> 5B = 0.643503
|
||
1B -> 6B = -0.291079
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 11: 19.433282 eV f = 0.0756 <S**2> = 0.8655
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.543551
|
||
1A -> 7A = -0.432079
|
||
1A -> 10A = 0.126047
|
||
1B -> 4B = -0.543551
|
||
1B -> 7B = 0.432079
|
||
1B -> 10B = 0.126047
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 12: 19.454764 eV f = 0.0000 <S**2> = 0.8698
|
||
-------------------------------------------------------------
|
||
1A -> 4A = -0.533709
|
||
1A -> 7A = -0.442230
|
||
1A -> 10A = 0.132372
|
||
1B -> 4B = 0.533709
|
||
1B -> 7B = -0.442230
|
||
1B -> 10B = -0.132372
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 13: 24.129446 eV f = 0.0000 <S**2> = 1.0011
|
||
-------------------------------------------------------------
|
||
1A -> 7A = 0.211959
|
||
1A -> 10A = 0.671941
|
||
1B -> 7B = 0.211959
|
||
1B -> 10B = -0.671941
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 14: 24.137796 eV f = 0.0001 <S**2> = 0.9937
|
||
-------------------------------------------------------------
|
||
1A -> 7A = -0.207426
|
||
1A -> 10A = -0.673300
|
||
1B -> 7B = 0.207426
|
||
1B -> 10B = -0.673300
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 15: 24.148892 eV f = 0.0001 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.301817
|
||
1A -> 9A = 0.639060
|
||
1B -> 8B = 0.705032
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 16: 24.148892 eV f = 0.0001 <S**2> = 1.0002
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.639060
|
||
1A -> 9A = 0.301817
|
||
1B -> 9B = 0.705032
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 17: 24.149219 eV f = 0.0000 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 8A = -0.285550
|
||
1A -> 9A = 0.646593
|
||
1B -> 8B = -0.706144
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 18: 24.149219 eV f = 0.0000 <S**2> = 0.9996
|
||
-------------------------------------------------------------
|
||
1A -> 8A = 0.646593
|
||
1A -> 9A = 0.285550
|
||
1B -> 9B = -0.706144
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 19: 33.921900 eV f = 0.0000 <S**2> = 1.0001
|
||
-------------------------------------------------------------
|
||
1A -> 11A = -0.704402
|
||
1B -> 11B = -0.704402
|
||
|
||
-------------------------------------------------------------
|
||
Excitation n. 20: 33.922347 eV f = 0.0001 <S**2> = 1.0000
|
||
-------------------------------------------------------------
|
||
1A -> 11A = 0.704385
|
||
1B -> 11B = -0.704385
|
||
|
||
Thomas-Reiche-Kuhn sum rule = 2.159652
|
||
|
||
|
||
-------------------------------------------------------------------------------
|
||
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 = -0.9999027528
|
||
-------------------------------------------------------------------------------
|
||
|
||
Total CPU time for G0W0 = 0.518 seconds
|
||
|
||
Total CPU time for QuAcK = 18.721 seconds
|
||
|