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sfBSE/output/H2/SF-BSE/h2_sf_bse_11.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.537810 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 1.8897261255
------------------
Nuclear repulsion energy = 0.5291772107
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
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
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
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
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 1.135 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8497372326 | -0.7353510564 | 1.000000 |
| 2 | -0.8738629258 | -0.6807359473 | 0.015647 |
| 3 | -0.8765003179 | -0.6625821142 | 0.004540 |
| 4 | -0.8769163116 | -0.6562795215 | 0.002460 |
| 5 | -0.8770053539 | -0.6539655003 | 0.001349 |
| 6 | -0.8770278767 | -0.6530685881 | 0.000738 |
| 7 | -0.8770340162 | -0.6527046127 | 0.000403 |
| 8 | -0.8770357489 | -0.6525515523 | 0.000220 |
| 9 | -0.8770362472 | -0.6524854912 | 0.000120 |
| 10 | -0.8770363921 | -0.6524564558 | 0.000066 |
| 11 | -0.8770364346 | -0.6524435353 | 0.000036 |
| 12 | -0.8770364471 | -0.6524377381 | 0.000020 |
| 13 | -0.8770364508 | -0.6524351230 | 0.000011 |
| 14 | -0.8770364519 | -0.6524339390 | 0.000006 |
| 15 | -0.8770364523 | -0.6524334018 | 0.000003 |
| 16 | -0.8770364523 | -0.6524331576 | 0.000002 |
| 17 | -0.8770364524 | -0.6524330466 | 0.000001 |
| 18 | -0.8770364524 | -0.6524329960 | 0.000001 |
| 19 | -0.8770364524 | -0.6524329730 | 0.000000 |
| 20 | -0.8770364524 | -0.6524329625 | 0.000000 |
| 21 | -0.8770364524 | -0.6524329577 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7658316451 au
One-electron a energy: -1.7658316451 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1643496229 au
Kinetic a energy: 1.1643496229 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.9301812680 au
Potential a energy: -2.9301812680 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3596179820 au
Two-electron aa energy: 0.3596179820 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0120509398 au
Hartree aa energy: 1.0120509398 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6524329577 au
Exchange a energy: -0.6524329577 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.4062136630 au
Nuclear repulsion: 0.5291772107 au
UHF energy: -0.8770364524 au
-------------------------------------------------
UHF HOMO a energy: -7.749753 eV
UHF LUMO a energy: 5.000028 eV
UHF HOMOa-LUMOa gap: 12.749780 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -1.571563 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 0.81256696 0.68910600 -0.06078436 0.13824471 0.00000041
2 -0.00175053 0.02590078 -0.15719966 -0.32123871 -0.00000035
3 -0.12091801 0.09029487 1.48751073 1.70624115 0.00000172
4 -0.16706631 0.60819062 -1.08884690 -3.12783211 -0.00000262
5 -0.00000001 -0.00000013 -0.00000001 -0.00000029 0.33889217
6 0.00000001 0.00000010 0.00000001 0.00000023 -0.27093957
7 -0.00618840 -0.00539348 0.00769083 -0.08371045 -0.00000009
8 0.00000004 0.00000044 0.00000003 0.00000103 -1.20353432
9 -0.00000003 -0.00000035 -0.00000002 -0.00000083 0.96220893
10 0.04871777 -0.00056750 0.00110674 0.21055864 0.00000022
11 -0.00000009 -0.00000031 -0.00000000 -0.00000058 0.64737929
12 0.00000007 0.00000025 0.00000000 0.00000046 -0.51757073
13 -0.00954655 -0.01492713 0.02870789 -0.44889492 -0.00000053
14 0.00057246 0.00057715 -0.01404608 -0.01178592 -0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00247518
17 0.00057246 0.00057715 -0.01404608 -0.01178592 -0.00000001
18 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00197887
19 0.00270886 0.00060244 -0.01472609 -0.02597658 -0.00000003
20 0.00385568 0.00633467 -0.17873798 -0.18666010 -0.00000019
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
22 -0.00000000 -0.00000001 -0.00000000 -0.00000001 0.00171461
23 0.00385568 0.00633467 -0.17873798 -0.18666010 -0.00000019
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00137081
25 0.00725960 0.01436172 -0.15623280 -0.35156063 -0.00000037
26 -0.00000002 -0.00000018 -0.00000001 -0.00000042 0.49075641
27 0.00000001 0.00000007 0.00000000 0.00000015 -0.17546556
28 -0.00659214 -0.00108249 0.00275236 -0.05137918 -0.00000006
29 -0.00000001 -0.00000008 -0.00000000 -0.00000019 0.21947294
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000001 -0.00000008 -0.00000001 -0.00000019 0.22135427
32 0.00000002 0.00000015 0.00000001 0.00000034 -0.39235292
33 -0.00659214 -0.00108249 0.00275236 -0.05137918 -0.00000006
34 0.00000001 0.00000007 0.00000000 0.00000015 -0.17696965
35 -0.01354180 0.00029942 0.00618707 -0.16776918 -0.00000018
36 0.81256696 -0.68910600 -0.06078436 -0.13824471 -0.00000041
37 -0.00175053 -0.02590078 -0.15719966 0.32123871 0.00000035
38 -0.12091801 -0.09029487 1.48751073 -1.70624115 -0.00000172
39 -0.16706631 -0.60819062 -1.08884690 3.12783211 0.00000262
40 0.00000001 -0.00000013 0.00000001 -0.00000029 0.33889217
41 -0.00000001 0.00000010 -0.00000001 0.00000023 -0.27093957
42 0.00618840 -0.00539348 -0.00769083 -0.08371045 -0.00000009
43 -0.00000004 0.00000044 -0.00000003 0.00000103 -1.20353432
44 0.00000003 -0.00000035 0.00000002 -0.00000083 0.96220893
45 -0.04871777 -0.00056750 -0.00110674 0.21055864 0.00000022
46 0.00000009 -0.00000031 0.00000000 -0.00000058 0.64737929
47 -0.00000007 0.00000025 -0.00000000 0.00000046 -0.51757073
48 0.00954655 -0.01492713 -0.02870789 -0.44889492 -0.00000053
49 0.00057246 -0.00057715 -0.01404608 0.01178592 0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00247518
52 0.00057246 -0.00057715 -0.01404608 0.01178592 0.00000001
53 -0.00000000 -0.00000000 0.00000000 -0.00000000 0.00197887
54 0.00270886 -0.00060244 -0.01472609 0.02597658 0.00000003
55 0.00385568 -0.00633467 -0.17873798 0.18666010 0.00000019
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000000 0.00000001 -0.00000000 0.00000001 -0.00171461
58 0.00385568 -0.00633467 -0.17873798 0.18666010 0.00000019
59 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00137081
60 0.00725960 -0.01436172 -0.15623280 0.35156063 0.00000037
61 0.00000002 -0.00000018 0.00000001 -0.00000042 0.49075641
62 -0.00000001 0.00000007 -0.00000000 0.00000015 -0.17546556
63 0.00659214 -0.00108249 -0.00275236 -0.05137918 -0.00000006
64 0.00000001 -0.00000008 0.00000000 -0.00000019 0.21947294
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000001 -0.00000008 0.00000001 -0.00000019 0.22135427
67 -0.00000002 0.00000015 -0.00000001 0.00000034 -0.39235292
68 0.00659214 -0.00108249 -0.00275236 -0.05137918 -0.00000006
69 -0.00000001 0.00000007 -0.00000000 0.00000015 -0.17696965
70 0.01354180 0.00029942 -0.00618707 -0.16776918 -0.00000018
6 7 8 9 10
1 0.00000000 0.17386265 -0.00000002 -0.00000001 0.44660848
2 -0.00000000 0.05614227 0.00000000 0.00000000 0.48469263
3 0.00000000 -1.10007853 -0.00000032 -0.00000011 6.66791008
4 -0.00000001 0.44119784 0.00000015 0.00000005 1.22115485
5 -0.27093957 0.00000015 -0.57154876 0.20627583 0.00000005
6 -0.33889217 -0.00000012 0.20627583 0.57154876 -0.00000004
7 -0.00000000 0.59098957 0.00000021 0.00000007 0.32867759
8 0.96220893 -0.00000056 2.09035005 -0.75442154 -0.00000018
9 1.20353432 0.00000045 -0.75442154 -2.09035005 0.00000014
10 0.00000000 -2.11858910 -0.00000078 -0.00000027 -0.85280409
11 -0.51757073 0.00000045 -1.57695869 0.56913511 0.00000005
12 -0.64737929 -0.00000036 0.56913511 1.57695869 -0.00000004
13 -0.00000000 1.33651036 0.00000047 0.00000016 5.34533328
14 0.00000000 0.00870046 0.00000000 0.00000000 0.01180951
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00197887 -0.00000000 0.00797127 -0.00287689 -0.00000000
17 -0.00000000 0.00870046 0.00000000 0.00000000 0.01180951
18 -0.00247518 0.00000000 -0.00287689 -0.00797127 0.00000000
19 0.00000000 -0.01329502 -0.00000001 -0.00000000 0.02138674
20 -0.00000000 0.03207203 0.00000000 -0.00000001 -0.06095162
21 -0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
22 -0.00137081 0.00000002 -0.04856784 0.01752846 -0.00000000
23 0.00000000 0.03207203 -0.00000000 0.00000001 -0.06095162
24 -0.00171461 -0.00000002 0.01752846 0.04856784 0.00000000
25 -0.00000000 0.09901420 0.00000003 0.00000001 0.94801029
26 -0.39235292 0.00000022 -0.82476357 0.29766278 0.00000007
27 -0.21947294 -0.00000008 0.13311884 0.36884548 -0.00000003
28 0.00000000 0.38668326 0.00000014 0.00000005 0.19891906
29 -0.17546556 0.00000010 -0.36884548 0.13311884 0.00000003
30 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
31 -0.17696965 0.00000010 -0.37991872 0.13711525 0.00000003
32 -0.49075641 -0.00000018 0.29766278 0.82476357 -0.00000006
33 -0.00000000 0.38668326 0.00000014 0.00000005 0.19891906
34 -0.22135427 -0.00000008 0.13711525 0.37991872 -0.00000003
35 -0.00000000 0.85466560 0.00000031 0.00000011 0.66149023
36 -0.00000000 0.17386265 -0.00000002 -0.00000001 -0.44660848
37 0.00000000 0.05614227 0.00000000 0.00000000 -0.48469263
38 -0.00000000 -1.10007853 -0.00000032 -0.00000011 -6.66791008
39 0.00000001 0.44119784 0.00000015 0.00000005 -1.22115485
40 -0.27093957 -0.00000015 0.57154876 -0.20627583 0.00000005
41 -0.33889217 0.00000012 -0.20627583 -0.57154876 -0.00000004
42 -0.00000000 -0.59098957 -0.00000021 -0.00000007 0.32867759
43 0.96220893 0.00000056 -2.09035005 0.75442154 -0.00000018
44 1.20353432 -0.00000045 0.75442154 2.09035005 0.00000014
45 0.00000000 2.11858910 0.00000078 0.00000027 -0.85280409
46 -0.51757073 -0.00000045 1.57695869 -0.56913511 0.00000005
47 -0.64737929 0.00000036 -0.56913511 -1.57695869 -0.00000004
48 -0.00000000 -1.33651036 -0.00000047 -0.00000016 5.34533328
49 -0.00000000 0.00870046 0.00000000 0.00000000 -0.01180951
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00197887 -0.00000000 0.00797127 -0.00287689 0.00000000
52 0.00000000 0.00870046 0.00000000 0.00000000 -0.01180951
53 0.00247518 0.00000000 -0.00287689 -0.00797127 -0.00000000
54 0.00000000 -0.01329502 -0.00000001 -0.00000000 -0.02138674
55 0.00000000 0.03207203 0.00000000 -0.00000001 0.06095162
56 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
57 0.00137081 0.00000002 -0.04856784 0.01752846 0.00000000
58 0.00000000 0.03207203 -0.00000000 0.00000001 0.06095162
59 0.00171461 -0.00000002 0.01752846 0.04856784 -0.00000000
60 0.00000000 0.09901420 0.00000003 0.00000001 -0.94801029
61 -0.39235292 -0.00000022 0.82476357 -0.29766278 0.00000007
62 -0.21947294 0.00000008 -0.13311884 -0.36884548 -0.00000003
63 0.00000000 -0.38668326 -0.00000014 -0.00000005 0.19891906
64 -0.17546556 -0.00000010 0.36884548 -0.13311884 0.00000003
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.17696965 -0.00000010 0.37991872 -0.13711525 0.00000003
67 -0.49075641 0.00000018 -0.29766278 -0.82476357 -0.00000006
68 -0.00000000 -0.38668326 -0.00000014 -0.00000005 0.19891906
69 -0.22135427 0.00000008 -0.13711525 -0.37991872 -0.00000003
70 -0.00000000 -0.85466560 -0.00000031 -0.00000011 0.66149023
11 12 13 14 15
1 -1.84778464 -1.82820611 -0.00000007 0.00000001 0.47135853
2 -0.94378379 -1.39009280 -0.00000004 0.00000001 0.31215595
3 4.28371255 9.35147530 -0.00000007 0.00000001 -1.36589147
4 -0.33393978 -1.19475038 -0.00000004 0.00000001 0.18792547
5 -0.00000001 -0.00000003 0.93789881 -1.03467506 -0.00000005
6 0.00000000 0.00000003 -1.03467506 -0.93789881 0.00000004
7 0.22735959 -0.05843877 -0.00000002 0.00000000 1.48647791
8 0.00000001 0.00000011 -3.55256139 3.91912926 0.00000019
9 -0.00000001 -0.00000009 3.91912926 3.55256139 -0.00000015
10 -0.86215659 0.14071713 0.00000007 -0.00000001 -5.70845617
11 0.00000002 -0.00000004 0.66444753 -0.73300795 -0.00000004
12 -0.00000002 0.00000003 -0.73300795 -0.66444753 0.00000004
13 0.36743150 2.22332517 -0.00000014 0.00000002 1.41528393
14 -0.03632794 -0.02213122 -0.00000000 0.00000000 0.01828848
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000000 0.00000000 0.01096700 -0.01209862 0.00000000
17 -0.03632794 -0.02213122 -0.00000000 -0.00000000 0.01828848
18 0.00000000 -0.00000000 -0.01209862 -0.01096700 0.00000000
19 -0.05338336 -0.06363368 -0.00000000 0.00000000 -0.04572053
20 -0.70095937 -0.80877098 -0.00000003 0.00000001 0.09707908
21 0.00000000 0.00000000 0.00000001 0.00000000 0.00000000
22 0.00000001 0.00000000 -0.06574446 0.07252824 -0.00000002
23 -0.70095937 -0.80877098 -0.00000003 0.00000000 0.09707908
24 -0.00000000 -0.00000000 0.07252824 0.06574446 0.00000002
25 -0.61000624 -0.70845598 -0.00000006 0.00000001 0.32245720
26 -0.00000001 -0.00000005 1.38727941 -1.53042459 -0.00000007
27 0.00000000 0.00000002 -0.68442668 -0.62041021 0.00000003
28 0.15088257 -0.04183365 -0.00000001 0.00000000 0.99246449
29 -0.00000000 -0.00000002 0.62041021 -0.68442668 -0.00000003
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000000 -0.00000002 0.62602680 -0.69062281 -0.00000003
32 0.00000001 0.00000004 -1.53042459 -1.38727941 0.00000006
33 0.15088257 -0.04183365 -0.00000001 0.00000000 0.99246449
34 0.00000000 0.00000002 -0.69062281 -0.62602680 0.00000003
35 0.33458009 -0.13707407 -0.00000004 0.00000001 2.20992241
36 -1.84778464 1.82820611 0.00000007 -0.00000001 0.47135853
37 -0.94378379 1.39009280 0.00000004 -0.00000001 0.31215595
38 4.28371255 -9.35147530 0.00000007 -0.00000001 -1.36589147
39 -0.33393978 1.19475038 0.00000004 -0.00000001 0.18792547
40 0.00000001 -0.00000003 0.93789881 -1.03467506 0.00000005
41 -0.00000000 0.00000003 -1.03467506 -0.93789881 -0.00000004
42 -0.22735959 -0.05843877 -0.00000002 0.00000000 -1.48647791
43 -0.00000001 0.00000011 -3.55256139 3.91912926 -0.00000019
44 0.00000001 -0.00000009 3.91912926 3.55256139 0.00000015
45 0.86215659 0.14071713 0.00000007 -0.00000001 5.70845617
46 -0.00000002 -0.00000004 0.66444753 -0.73300795 0.00000004
47 0.00000002 0.00000003 -0.73300795 -0.66444753 -0.00000004
48 -0.36743150 2.22332517 -0.00000014 0.00000002 -1.41528393
49 -0.03632794 0.02213122 0.00000000 -0.00000000 0.01828848
50 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
51 -0.00000000 -0.00000000 -0.01096700 0.01209862 0.00000000
52 -0.03632794 0.02213122 0.00000000 0.00000000 0.01828848
53 0.00000000 0.00000000 0.01209862 0.01096700 0.00000000
54 -0.05338336 0.06363368 0.00000000 -0.00000000 -0.04572053
55 -0.70095937 0.80877098 0.00000003 -0.00000001 0.09707908
56 0.00000000 0.00000000 -0.00000001 -0.00000000 0.00000000
57 0.00000001 -0.00000000 0.06574446 -0.07252824 -0.00000002
58 -0.70095937 0.80877098 0.00000003 0.00000000 0.09707908
59 -0.00000000 0.00000000 -0.07252824 -0.06574446 0.00000002
60 -0.61000624 0.70845598 0.00000006 -0.00000001 0.32245720
61 0.00000001 -0.00000005 1.38727941 -1.53042459 0.00000007
62 -0.00000000 0.00000002 -0.68442668 -0.62041021 -0.00000003
63 -0.15088257 -0.04183365 -0.00000001 0.00000000 -0.99246449
64 0.00000000 -0.00000002 0.62041021 -0.68442668 0.00000003
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.00000002 0.62602680 -0.69062281 0.00000003
67 -0.00000001 0.00000004 -1.53042459 -1.38727941 -0.00000006
68 -0.15088257 -0.04183365 -0.00000001 0.00000000 -0.99246449
69 -0.00000000 0.00000002 -0.69062281 -0.62602680 -0.00000003
70 -0.33458009 -0.13707407 -0.00000004 0.00000001 -2.20992241
16 17 18 19 20
1 0.00000000 0.00000000 0.00000001 0.00000000 -0.00000001
2 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000004
3 0.00000000 0.00000000 -0.00000002 -0.00000002 -0.00000012
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.62598083 -0.40924412 -0.01367993 -0.00000029 0.00000002
2 -0.02923890 -0.14024052 0.23469154 0.00000092 -0.00000005
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5 0.00000002 -0.00000005 0.00000003 -0.39565474 -0.28153447
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6 7 8 9 10
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27 -0.00000040 -0.00000133 0.30755959 -0.28261452 0.00000001
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36 0.19934868 -0.13032234 0.00000003 0.00000046 -0.12415123
37 -0.46011375 -0.02787515 0.00000001 0.00000010 -0.24045255
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61 0.00000110 -0.00000370 -0.63194528 -0.68772415 -0.00000003
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63 0.06513615 0.43226528 -0.00000014 -0.00000221 0.18831515
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11 12 13 14 15
1 1.92933818 -1.94360355 -0.00000011 0.00000020 0.00000000
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9 0.00000016 0.00000027 2.00944623 4.95244583 -0.00000087
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9 0.00000006 0.00000008 -0.00000013 2.49152634 -6.67193505
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14 -0.16636645 0.31471810 -0.60111931 0.00000004 -0.00000001
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16 -0.00000003 -0.00000002 0.00000000 -0.40693575 -0.15196358
17 -0.16636645 0.31471810 -0.60111931 0.00000004 -0.00000001
18 0.00000003 0.00000001 -0.00000000 0.15196358 -0.40693575
19 0.18285494 -0.70070035 0.27888572 0.00000005 -0.00000002
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22 0.00000002 0.00000000 -0.00000000 -0.42325820 -0.15805893
23 -0.31961768 -0.54065540 0.86934469 -0.00000007 0.00000002
24 -0.00000001 -0.00000000 0.00000000 0.15805893 -0.42325820
25 -7.03295450 1.49393472 0.69207394 -0.00000014 0.00000005
26 0.00000003 0.00000006 -0.00000009 3.61521416 1.35004332
27 -0.00000001 -0.00000002 0.00000003 -0.60375773 1.61677292
28 3.15234859 -2.24115319 0.38844025 0.00000017 -0.00000006
29 0.00000001 0.00000003 -0.00000004 1.61677292 0.60375773
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
31 0.00000002 0.00000001 -0.00000005 0.84703904 0.31631304
32 -0.00000002 -0.00000005 0.00000007 -1.35004332 3.61521416
33 3.15234859 -2.24115319 0.38844025 0.00000017 -0.00000006
34 -0.00000002 -0.00000000 0.00000004 -0.31631304 0.84703904
35 4.98608364 -2.83765171 1.01439489 0.00000026 -0.00000009
36 -0.27811168 -1.48802560 -8.26025072 -0.00000111 0.00000037
37 6.34887545 -1.07626585 1.30734347 0.00000034 -0.00000011
38 3.89030948 1.30322281 7.42899846 0.00000072 -0.00000024
39 0.38757686 0.37010318 1.89611181 0.00000030 -0.00000010
40 0.00000002 -0.00000001 -0.00000001 -1.23559937 -0.46141462
41 -0.00000001 0.00000001 0.00000001 0.46141462 -1.23559937
42 5.42391799 2.11391442 0.12786594 -0.00000015 0.00000005
43 -0.00000007 0.00000010 0.00000016 6.67193505 2.49152634
44 0.00000006 -0.00000008 -0.00000013 -2.49152634 6.67193505
45 -21.30506412 -7.22725684 -0.92193249 0.00000060 -0.00000020
46 0.00000001 -0.00000001 -0.00000001 -0.48534752 -0.18124519
47 -0.00000000 0.00000001 0.00000001 0.18124519 -0.48534752
48 -3.18564199 -0.01153593 -0.63585004 -0.00000003 0.00000001
49 0.16636645 0.31471810 0.60111931 0.00000004 -0.00000001
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 0.00000003 -0.00000002 -0.00000000 -0.40693575 -0.15196358
52 0.16636645 0.31471810 0.60111931 0.00000004 -0.00000001
53 -0.00000003 0.00000001 0.00000000 0.15196358 -0.40693575
54 -0.18285494 -0.70070035 -0.27888572 0.00000005 -0.00000002
55 0.31961768 -0.54065540 -0.86934469 -0.00000007 0.00000002
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
57 -0.00000002 0.00000000 0.00000000 -0.42325820 -0.15805893
58 0.31961768 -0.54065540 -0.86934469 -0.00000007 0.00000002
59 0.00000001 -0.00000000 -0.00000000 0.15805893 -0.42325820
60 7.03295450 1.49393472 -0.69207394 -0.00000014 0.00000005
61 0.00000003 -0.00000006 -0.00000009 -3.61521416 -1.35004332
62 -0.00000001 0.00000002 0.00000003 0.60375773 -1.61677292
63 3.15234859 2.24115319 0.38844025 -0.00000017 0.00000006
64 0.00000001 -0.00000003 -0.00000004 -1.61677292 -0.60375773
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 0.00000002 -0.00000001 -0.00000005 -0.84703904 -0.31631304
67 -0.00000002 0.00000005 0.00000007 1.35004332 -3.61521416
68 3.15234859 2.24115319 0.38844025 -0.00000017 0.00000006
69 -0.00000002 0.00000000 0.00000004 0.31631304 -0.84703904
70 4.98608364 2.83765171 1.01439489 -0.00000026 0.00000009
61 62 63 64 65
1 -9.89185327 -0.00000029 -0.00000017 1.03639455 -0.00000027
2 2.55320681 -0.00000022 -0.00000013 6.86098439 0.00000012
3 6.41361597 0.00000016 0.00000009 0.51654626 0.00000020
4 2.68156535 0.00000007 0.00000004 -0.31156050 0.00000007
5 -0.00000014 -0.30542981 -0.82233154 -0.00000002 0.29289406
6 0.00000011 0.82233154 -0.30542981 0.00000002 -0.19387773
7 0.65257867 0.00000024 0.00000014 -7.72800724 0.00000003
8 0.00000071 2.11475799 5.69372118 0.00000016 -2.48625523
9 -0.00000057 -5.69372118 2.11475799 -0.00000013 1.64574702
10 -2.68127188 -0.00000102 -0.00000061 33.10296549 0.00000013
11 -0.00000006 -0.14379669 -0.38715460 -0.00000001 0.34838834
12 0.00000005 0.38715460 -0.14379669 0.00000001 -0.23061151
13 0.14255332 -0.00000005 -0.00000003 0.99637129 -0.00000003
14 0.47010886 0.00000003 0.00000001 -0.20207669 0.00000000
15 0.00000000 0.00000001 0.00000000 0.00000000 -0.00000001
16 0.00000004 0.03330846 0.08967887 0.00000000 0.52211762
17 0.47010886 0.00000003 0.00000003 -0.20207669 -0.00000000
18 -0.00000003 -0.08967887 0.03330846 -0.00000000 -0.34560954
19 0.33211998 -0.00000000 -0.00000000 -0.32901711 0.00000001
20 -0.63250850 -0.00000004 -0.00000002 0.69076668 -0.00000002
21 0.00000000 -0.00000001 -0.00000000 0.00000000 0.00000000
22 0.00000003 -0.01864275 -0.05019328 -0.00000000 0.42713467
23 -0.63250850 -0.00000004 -0.00000003 0.69076668 -0.00000002
24 -0.00000003 0.05019328 -0.01864275 0.00000000 -0.28273671
25 -0.90426778 -0.00000028 -0.00000017 6.92421331 -0.00000007
26 -0.00000039 -1.20182400 -3.23576069 -0.00000009 1.35176690
27 0.00000014 1.44707617 -0.53747203 0.00000003 -0.40016046
28 0.77246441 0.00000017 0.00000010 -5.93860281 -0.00000002
29 -0.00000017 -0.53747203 -1.44707617 -0.00000004 0.60452854
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00000011 -0.53093206 -1.42946811 -0.00000004 1.52765124
32 0.00000031 3.23576069 -1.20182400 0.00000007 -0.89478599
33 0.77246441 0.00000017 0.00000010 -5.93860281 -0.00000002
34 0.00000008 1.42946811 -0.53093206 0.00000003 -1.01121053
35 1.19863670 0.00000028 0.00000017 -11.28647995 -0.00000012
36 -9.89185327 0.00000029 0.00000017 -1.03639455 -0.00000027
37 2.55320681 0.00000022 0.00000013 -6.86098439 0.00000012
38 6.41361597 -0.00000016 -0.00000009 -0.51654626 0.00000020
39 2.68156535 -0.00000007 -0.00000004 0.31156050 0.00000007
40 0.00000014 -0.30542981 -0.82233154 -0.00000002 -0.29289406
41 -0.00000011 0.82233154 -0.30542981 0.00000002 0.19387773
42 -0.65257867 0.00000024 0.00000014 -7.72800724 -0.00000003
43 -0.00000071 2.11475799 5.69372118 0.00000016 2.48625523
44 0.00000057 -5.69372118 2.11475799 -0.00000013 -1.64574702
45 2.68127188 -0.00000102 -0.00000061 33.10296549 -0.00000013
46 0.00000006 -0.14379669 -0.38715460 -0.00000001 -0.34838834
47 -0.00000005 0.38715460 -0.14379669 0.00000001 0.23061151
48 -0.14255332 -0.00000005 -0.00000003 0.99637129 0.00000003
49 0.47010886 -0.00000003 -0.00000001 0.20207669 0.00000000
50 0.00000000 -0.00000001 -0.00000000 0.00000000 -0.00000001
51 0.00000004 -0.03330846 -0.08967887 -0.00000000 0.52211762
52 0.47010886 -0.00000003 -0.00000003 0.20207669 -0.00000000
53 -0.00000003 0.08967887 -0.03330846 0.00000000 -0.34560954
54 0.33211998 0.00000000 0.00000000 0.32901711 0.00000001
55 -0.63250850 0.00000004 0.00000002 -0.69076668 -0.00000002
56 0.00000000 0.00000001 0.00000000 0.00000000 0.00000000
57 0.00000003 0.01864275 0.05019328 0.00000000 0.42713467
58 -0.63250850 0.00000004 0.00000003 -0.69076668 -0.00000002
59 -0.00000003 -0.05019328 0.01864275 -0.00000000 -0.28273671
60 -0.90426778 0.00000028 0.00000017 -6.92421331 -0.00000007
61 0.00000039 -1.20182400 -3.23576069 -0.00000009 -1.35176690
62 -0.00000014 1.44707617 -0.53747203 0.00000003 0.40016046
63 -0.77246441 0.00000017 0.00000010 -5.93860281 0.00000002
64 0.00000017 -0.53747203 -1.44707617 -0.00000004 -0.60452854
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
66 0.00000011 -0.53093206 -1.42946811 -0.00000004 -1.52765124
67 -0.00000031 3.23576069 -1.20182400 0.00000007 0.89478599
68 -0.77246441 0.00000017 0.00000010 -5.93860281 0.00000002
69 -0.00000008 1.42946811 -0.53093206 0.00000003 1.01121053
70 -1.19863670 0.00000028 0.00000017 -11.28647995 0.00000012
66 67 68 69 70
1 0.00000002 2.09494379 0.89397317 54.48572175 -60.55889465
2 -0.00000001 -1.19769037 2.25443256 -26.60191263 28.97200165
3 -0.00000002 -1.55302290 0.71051840 -31.69181732 38.82750488
4 -0.00000001 -0.50992677 0.15170928 -15.47538325 16.81516112
5 0.19387773 0.00000001 -0.00000000 0.00000000 -0.00000000
6 0.29289406 -0.00000001 0.00000000 -0.00000000 0.00000000
7 -0.00000000 -0.44533709 -1.91078664 0.22589983 1.43458030
8 -1.64574702 -0.00000011 0.00000001 -0.00000001 0.00000001
9 -2.48625523 0.00000009 -0.00000001 0.00000001 -0.00000001
10 -0.00000001 -2.33959879 9.76672731 -0.37187514 -4.27086870
11 0.23061151 0.00000002 -0.00000000 0.00000000 -0.00000000
12 0.34838834 -0.00000001 0.00000000 -0.00000000 0.00000000
13 0.00000000 0.48986071 1.83959946 0.05466002 1.96299455
14 0.00000001 -0.00076816 0.29113243 3.51890632 -3.84688012
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.34560954 0.00000003 0.00000000 0.00000000 0.00000000
17 -0.00000001 -0.00076816 0.29113243 3.51890632 -3.84688012
18 0.52211762 -0.00000003 -0.00000000 -0.00000000 0.00000000
19 -0.00000000 -0.38755641 2.02194904 3.61211454 -3.11110493
20 -0.00000000 0.03733363 0.57271730 3.21129853 -3.87312421
21 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.28273671 0.00000002 -0.00000000 -0.00000000 0.00000000
23 0.00000000 0.03733363 0.57271730 3.21129853 -3.87312421
24 0.42713467 -0.00000002 0.00000000 0.00000000 0.00000000
25 0.00000001 1.07000996 4.43685363 3.22158433 -3.02033085
26 0.89478599 0.00000006 -0.00000001 0.00000001 -0.00000000
27 0.60452854 -0.00000002 0.00000000 -0.00000000 0.00000000
28 -0.00000000 0.31219979 -1.37609029 0.08316797 0.88651133
29 0.40016046 0.00000003 -0.00000000 0.00000000 -0.00000000
30 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.01121053 0.00000008 -0.00000001 0.00000000 -0.00000000
32 1.35176690 -0.00000005 0.00000000 -0.00000001 0.00000000
33 0.00000000 0.31219979 -1.37609029 0.08316797 0.88651133
34 1.52765124 -0.00000006 0.00000000 -0.00000000 0.00000000
35 0.00000001 2.17013246 -0.56333852 0.06844162 2.93095189
36 0.00000002 2.09494379 -0.89397317 54.48572175 60.55889465
37 -0.00000001 -1.19769037 -2.25443256 -26.60191263 -28.97200165
38 -0.00000002 -1.55302290 -0.71051840 -31.69181732 -38.82750488
39 -0.00000001 -0.50992677 -0.15170928 -15.47538325 -16.81516112
40 -0.19387773 -0.00000001 -0.00000000 -0.00000000 -0.00000000
41 -0.29289406 0.00000001 0.00000000 0.00000000 0.00000000
42 0.00000000 0.44533709 -1.91078664 -0.22589983 1.43458030
43 1.64574702 0.00000011 0.00000001 0.00000001 0.00000001
44 2.48625523 -0.00000009 -0.00000001 -0.00000001 -0.00000001
45 0.00000001 2.33959879 9.76672731 0.37187514 -4.27086870
46 -0.23061151 -0.00000002 -0.00000000 -0.00000000 -0.00000000
47 -0.34838834 0.00000001 0.00000000 0.00000000 0.00000000
48 -0.00000000 -0.48986071 1.83959946 -0.05466002 1.96299455
49 0.00000001 -0.00076816 -0.29113243 3.51890632 3.84688012
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.34560954 0.00000003 -0.00000000 0.00000000 0.00000000
52 -0.00000001 -0.00076816 -0.29113243 3.51890632 3.84688012
53 0.52211762 -0.00000003 0.00000000 -0.00000000 0.00000000
54 -0.00000000 -0.38755641 -2.02194904 3.61211454 3.11110493
55 -0.00000000 0.03733363 -0.57271730 3.21129853 3.87312421
56 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.28273671 0.00000002 0.00000000 -0.00000000 0.00000000
58 0.00000000 0.03733363 -0.57271730 3.21129853 3.87312421
59 0.42713467 -0.00000002 -0.00000000 0.00000000 0.00000000
60 0.00000001 1.07000996 -4.43685363 3.22158433 3.02033085
61 -0.89478599 -0.00000006 -0.00000001 -0.00000001 -0.00000000
62 -0.60452854 0.00000002 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.31219979 -1.37609029 -0.08316797 0.88651133
64 -0.40016046 -0.00000003 -0.00000000 -0.00000000 -0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.01121053 -0.00000008 -0.00000001 -0.00000000 -0.00000000
67 -1.35176690 0.00000005 0.00000000 0.00000001 0.00000000
68 -0.00000000 -0.31219979 -1.37609029 -0.08316797 0.88651133
69 -1.52765124 0.00000006 0.00000000 0.00000000 0.00000000
70 -0.00000001 -2.17013246 -0.56333852 -0.06844162 2.93095189
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.76179752
2 -0.28479816
3 0.18374763
4 0.29935185
5 0.37807433
6 0.37807433
7 0.62927846
8 0.66829701
9 0.66829701
10 0.99736823
11 1.01763779
12 1.18975616
13 1.60788216
14 1.60788216
15 1.82512982
16 1.83062683
17 1.83062683
18 2.03316385
19 2.03316385
20 2.22217040
21 2.22217040
22 2.36437477
23 2.36437477
24 2.42540910
25 2.86382794
26 3.08375992
27 3.08375992
28 3.12305640
29 3.23201945
30 4.21341101
31 4.27493125
32 4.27493125
33 4.54819539
34 4.58831000
35 4.58831000
36 5.60695041
37 5.60695041
38 5.72459605
39 5.72459605
40 6.08163728
41 6.30726407
42 6.30726407
43 6.38705923
44 6.38705923
45 7.40780270
46 7.40780270
47 7.56604078
48 7.95874660
49 7.95874660
50 7.98390056
51 7.98390056
52 8.21552285
53 8.21552285
54 8.35316555
55 8.35316555
56 8.79173358
57 8.81388240
58 9.38835228
59 9.45767914
60 9.45767914
61 9.56298770
62 9.64814579
63 9.64814579
64 10.15549995
65 10.18942350
66 10.18942350
67 10.77073636
68 13.13055116
69 22.48196395
70 26.21067011
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.05775389
2 0.15645309
3 0.25757596
4 0.45245017
5 0.45245017
6 0.47491273
7 0.72524126
8 0.73164086
9 0.73164086
10 1.04996891
11 1.09642480
12 1.29098980
13 1.68301871
14 1.68301871
15 1.87820465
16 1.87820465
17 1.92737996
18 2.10509730
19 2.10509730
20 2.28100465
21 2.28100465
22 2.40773316
23 2.40773316
24 2.49383240
25 2.92302211
26 3.12071360
27 3.12071360
28 3.19416815
29 3.30364113
30 4.26740314
31 4.32572262
32 4.32572262
33 4.60714296
34 4.63881892
35 4.63881892
36 5.64617109
37 5.64617109
38 5.75821883
39 5.75821883
40 6.11474568
41 6.33911376
42 6.33911376
43 6.43347218
44 6.43347218
45 7.43863491
46 7.43863491
47 7.61975676
48 7.99575496
49 7.99575496
50 8.03106962
51 8.03106962
52 8.26192683
53 8.26192683
54 8.39617614
55 8.39617614
56 8.84181281
57 8.84981780
58 9.44771171
59 9.50048209
60 9.50048209
61 9.62775799
62 9.69526174
63 9.69526174
64 10.18288082
65 10.22944270
66 10.22944270
67 10.81577966
68 13.17021515
69 22.49642838
70 26.22757942
Total CPU time for UHF = 1.626 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.064 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 | 0.484507 | 13.184108 |
| 2 | 0.626418 | 17.045711 |
| 3 | 0.684046 | 18.613835 |
| 4 | 0.684046 | 18.613835 |
| 5 | 0.971520 | 26.436405 |
| 6 | 0.972953 | 26.475408 |
| 7 | 0.989023 | 26.912685 |
| 8 | 0.989023 | 26.912685 |
| 9 | 1.094877 | 29.793110 |
| 10 | 1.196063 | 32.546527 |
| 11 | 1.196063 | 32.546527 |
| 12 | 1.311838 | 35.696938 |
| 13 | 1.317128 | 35.840887 |
| 14 | 1.424892 | 38.773293 |
| 15 | 1.447821 | 39.397218 |
| 16 | 1.447821 | 39.397218 |
| 17 | 1.510506 | 41.102972 |
| 18 | 1.776468 | 48.340164 |
| 19 | 1.831559 | 49.839254 |
| 20 | 1.907250 | 51.898922 |
-------------------------------------------------------------
*** 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| -20.729566 -1.571563| 0.780784 -1.637321| 0.925828 0.958435| -20.006695 -3.140829|
| 2| -7.749753 4.257305| -0.090497 -0.545774| 0.964414 0.983542| -7.837030 3.720514|
| 3| 5.000028 7.008999| -0.185281 -0.892925| 0.992544 0.963348| 4.816128 6.148802|
| 4| 8.145779 12.311796| -0.228630 -0.878780| 0.988629 0.968539| 7.919748 11.460664|
| 5| 10.287927 12.311796| -0.560610 -0.878780| 0.980266 0.968539| 9.738380 11.460664|
| 6| 10.287927 12.923034| -0.560610 -1.562567| 0.980266 0.937540| 9.738380 11.458064|
| 7| 17.123539 19.734820| -0.509786 -0.879874| 0.980542 0.922763| 16.623673 18.922905|
| 8| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609|
| 9| 18.185288 19.908962| -0.483258 -0.589675| 0.974076 0.929923| 17.714558 19.360609|
| 10| 27.139772 28.571109| -0.713342 -0.717511| 0.877089 0.563767| 26.514107 28.166601|
| 11| 27.691335 29.835239| -0.925878 -1.350562| 0.925930 0.856231| 26.834036 28.678845|
| 12| 32.374914 35.129622| -0.816766 -1.243198| 0.761767 0.524554| 31.752728 34.477497|
| 13| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155|
| 14| 43.752702 45.797272| -1.078290 -1.243681| 0.859176 0.831497| 42.826262 44.763155|
| 15| 49.664312 51.108552| -1.234034 -0.570511| 0.879844 0.876875| 48.578554 50.608285|
| 16| 49.813893 51.108552| -0.516967 -0.570511| 0.889764 0.876875| 49.353915 50.608285|
| 17| 49.813893 52.446680| -0.516967 -1.636068| 0.889764 0.630038| 49.353915 51.415895|
| 18| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874|
| 19| 55.325206 57.282615| -1.306268 -1.517194| 0.847144 0.832946| 54.218609 56.018874|
| 20| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806|
| 21| 60.468337 62.069298| -0.743656 -1.263033| 0.514025 0.652788| 60.086079 61.244806|
| 22| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071|
| 23| 64.337915 65.517756| -0.835683 -0.746589| 0.864471 0.737602| 63.615491 64.967071|
| 24| 65.998743 67.860636| -1.421933 -1.656316| 0.512388 0.709173| 65.270162 66.686020|
| 25| 77.928728 79.539483| 3.817989 -4.455556| 0.115492 0.029487| 78.369673 79.408104|
| 26| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568|
| 27| 83.913381 84.918942| -2.350820 -2.116067| 0.654784 0.672651| 82.374102 83.495568|
| 28| 84.982693 86.917743| -0.148637 -0.333592| 0.163929 0.259024| 84.958327 86.831334|
| 29| 87.947729 89.896654| -3.817512 -2.240200| 0.174498 0.278279| 87.281581 89.273253|
| 30| 114.652754 116.121954| -2.823800 -1.915916| 0.093114 0.294283| 114.389818 115.558133|
| 31| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003|
| 32| 116.326805 117.708908| -0.202570 -0.140106| 0.359726 0.356195| 116.253935 117.659003|
| 33| 123.762701 125.366746| -0.839409 -0.772878| 0.425828 0.613018| 123.405256 124.892958|
| 34| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549|
| 35| 124.854275 126.228692| -1.228574 -0.898258| 0.501375 0.561246| 124.238298 125.724549|
| 36| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032|
| 37| 152.572892 153.640141| -1.730591 -1.602638| 0.267371 0.222201| 152.110183 153.284032|
| 38| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802|
| 39| 155.774193 156.689115| -0.817456 -0.844442| 0.939146 0.937084| 155.006483 155.897802|
| 40| 165.489780 166.390705| -0.210097 -1.040621| 0.106767 0.387785| 165.467348 165.987168|
| 41| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265|
| 42| 171.629397 172.496072| -1.110685 -1.086978| 0.665939 0.469932| 170.889749 171.985265|
| 43| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515|
| 44| 173.800734 175.063695| -1.460969 -1.445872| 0.700750 0.607370| 172.776960 174.185515|
| 45| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405|
| 46| 201.576579 202.415566| -0.642602 -0.450580| 0.471063 0.302191| 201.273873 202.279405|
| 47| 205.882456 207.344142| -2.210302 -2.693204| 0.404279 0.218723| 204.988877 206.755076|
| 48| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494|
| 49| 216.568526 217.575575| -1.215353 -1.594526| 0.656229 0.437798| 215.770976 216.877494|
| 50| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792|
| 51| 217.253000 218.536536| -2.548188 -2.673973| 0.771379 0.753090| 215.287381 216.522792|
| 52| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815|
| 53| 223.555764 224.818480| -2.398172 -2.264895| 0.753324 0.613126| 221.749162 223.429815|
| 54| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873|
| 55| 227.301212 228.471590| -2.065497 -2.074155| 0.740705 0.717746| 225.771289 226.982873|
| 56| 239.235256 240.597981| -2.428434 -2.527294| 0.403803 0.231544| 238.254648 240.012801|
| 57| 239.837956 240.815808| -2.387700 -2.102972| 0.233755 0.389621| 239.279819 239.996445|
| 58| 255.470078 257.085330| -2.962036 -3.081797| 0.790186 0.797772| 253.129518 254.626758|
| 59| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886|
| 60| 257.356558 258.521285| -2.173692 -2.019247| 0.276810 0.137378| 256.754858 258.243886|
| 61| 260.222150 261.984639| -2.709885 -3.657598| 0.565088 0.344405| 258.690826 260.724943|
| 62| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006|
| 63| 262.539420 263.821510| -2.265683 -2.840953| 0.699332 0.256781| 260.954954 263.092006|
| 64| 276.345229 277.090301| -0.279996 0.075114| 0.488598 0.356115| 276.208424 277.117050|
| 65| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936|
| 66| 277.268336 278.357314| -1.446869 -1.470614| 0.373819 0.383090| 276.727470 277.793936|
| 67| 293.086665 294.312355| -19.626379 -15.832543| 0.017612 0.030288| 292.740995 293.832813|
| 68| 357.300496 358.379808| 0.879551 -4.813224| 0.178163 0.063997| 357.457199 358.071775|
| 69| 611.765399 612.158997| -1.069080 -1.067830| 0.954654 0.952938| 610.744798 611.141421|
| 70| 713.228662 713.688788| -1.078462 -1.093933| 0.792520 0.792258| 712.373960 712.822110|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -3.140829 eV
UG0W0 HOMO-LUMO gap : -3.140829 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.908420 au
RPA@UG0W0 correlation energy: -0.031383 au
GM@UG0W0 total energy : -0.936361 au
GM@UG0W0 correlation energy: -0.059325 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.241791 | -6.579463 |
| 2 | 0.024576 | 0.668755 |
| 3 | 0.178414 | 4.854882 |
| 4 | 0.230411 | 6.269808 |
| 5 | 0.361785 | 9.844680 |
| 6 | 0.361785 | 9.844680 |
| 7 | 0.386881 | 10.527582 |
| 8 | 0.519822 | 14.145077 |
| 9 | 0.638335 | 17.369991 |
| 10 | 0.638335 | 17.369991 |
| 11 | 0.653306 | 17.777361 |
| 12 | 0.655153 | 17.827632 |
| 13 | 0.786655 | 21.405978 |
| 14 | 0.786655 | 21.405978 |
| 15 | 0.804415 | 21.889238 |
| 16 | 0.968609 | 26.357207 |
| 17 | 0.996887 | 27.126679 |
| 18 | 1.098082 | 29.880322 |
| 19 | 1.098082 | 29.880322 |
| 20 | 1.100112 | 29.935560 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -6.579463 eV f = 0.0000 <S**2> = 0.0246
-------------------------------------------------------------
2A -> 1B = -0.973954
2A -> 3B = 0.180340
-------------------------------------------------------------
Excitation n. 2: 0.668755 eV f = 0.0000 <S**2> = 1.9962
-------------------------------------------------------------
1A -> 1B = 0.679326
1A -> 3B = -0.181702
2A -> 2B = -0.606664
2A -> 6B = -0.360445
-------------------------------------------------------------
Excitation n. 3: 4.854882 eV f = 0.0000 <S**2> = 0.1736
-------------------------------------------------------------
1A -> 1B = -0.626872
1A -> 3B = 0.192723
2A -> 2B = -0.748555
-------------------------------------------------------------
Excitation n. 4: 6.269808 eV f = 0.0000 <S**2> = 0.9822
-------------------------------------------------------------
2A -> 1B = -0.189906
2A -> 3B = -0.973436
-------------------------------------------------------------
Excitation n. 5: 9.844680 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 4B = -0.995638
-------------------------------------------------------------
Excitation n. 6: 9.844680 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
2A -> 5B = -0.995638
-------------------------------------------------------------
Excitation n. 7: 10.527582 eV f = 0.0000 <S**2> = 0.8530
-------------------------------------------------------------
1A -> 1B = -0.282367
2A -> 2B = 0.257040
2A -> 6B = -0.916945
-------------------------------------------------------------
Excitation n. 8: 14.145077 eV f = 0.0000 <S**2> = 0.2031
-------------------------------------------------------------
1A -> 2B = -0.811267
1A -> 6B = -0.384010
2A -> 1B = -0.110768
2A -> 7B = 0.420069
-------------------------------------------------------------
Excitation n. 9: 17.369991 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.420862
2A -> 9B = -0.902970
-------------------------------------------------------------
Excitation n. 10: 17.369991 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.420862
2A -> 8B = 0.902970
-------------------------------------------------------------
Excitation n. 11: 17.777361 eV f = 0.0000 <S**2> = 0.8363
-------------------------------------------------------------
1A -> 2B = 0.418011
2A -> 7B = 0.897834
-------------------------------------------------------------
Excitation n. 12: 17.827632 eV f = 0.0000 <S**2> = 0.9983
-------------------------------------------------------------
1A -> 1B = -0.251135
1A -> 3B = -0.945056
1A -> 11B = 0.114987
2A -> 6B = 0.124860
-------------------------------------------------------------
Excitation n. 13: 21.405978 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 4B = 0.902568
2A -> 9B = 0.422084
-------------------------------------------------------------
Excitation n. 14: 21.405978 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.902568
2A -> 8B = -0.422084
-------------------------------------------------------------
Excitation n. 15: 21.889238 eV f = 0.0000 <S**2> = 0.9663
-------------------------------------------------------------
1A -> 2B = -0.400439
1A -> 6B = 0.890075
1A -> 12B = 0.119262
-------------------------------------------------------------
Excitation n. 16: 26.357207 eV f = 0.0000 <S**2> = 0.9919
-------------------------------------------------------------
1A -> 7B = 0.432745
2A -> 10B = -0.891842
-------------------------------------------------------------
Excitation n. 17: 27.126679 eV f = 0.0000 <S**2> = 0.9928
-------------------------------------------------------------
1A -> 6B = 0.112980
2A -> 11B = 0.985488
-------------------------------------------------------------
Excitation n. 18: 29.880322 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.992115
-------------------------------------------------------------
Excitation n. 19: 29.880322 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.992115
-------------------------------------------------------------
Excitation n. 20: 29.935560 eV f = 0.0000 <S**2> = 0.9960
-------------------------------------------------------------
1A -> 7B = 0.891169
2A -> 10B = 0.437181
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 = -0.8770364524
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.525 seconds
Total CPU time for QuAcK = 18.352 seconds
Reference in New Issue Copy Permalink