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sfBSE/output/H2/SF-BSE/h2_sf_bse_15.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.639318 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 2.2676713505
------------------
Nuclear repulsion energy = 0.4409810089
------------------
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 = 1.159 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8994690300 | -0.7194880319 | 1.000000 |
| 2 | -0.9200712467 | -0.6782678453 | 0.018394 |
| 3 | -0.9223765452 | -0.6642614974 | 0.005096 |
| 4 | -0.9227169504 | -0.6594027259 | 0.002720 |
| 5 | -0.9227814971 | -0.6576690634 | 0.001419 |
| 6 | -0.9227959047 | -0.6570325767 | 0.000733 |
| 7 | -0.9227994009 | -0.6567926925 | 0.000377 |
| 8 | -0.9228002827 | -0.6567001888 | 0.000194 |
| 9 | -0.9228005093 | -0.6566638211 | 0.000099 |
| 10 | -0.9228005680 | -0.6566492939 | 0.000051 |
| 11 | -0.9228005833 | -0.6566434162 | 0.000026 |
| 12 | -0.9228005873 | -0.6566410138 | 0.000013 |
| 13 | -0.9228005883 | -0.6566400242 | 0.000007 |
| 14 | -0.9228005886 | -0.6566396140 | 0.000004 |
| 15 | -0.9228005886 | -0.6566394433 | 0.000002 |
| 16 | -0.9228005887 | -0.6566393719 | 0.000001 |
| 17 | -0.9228005887 | -0.6566393420 | 0.000000 |
| 18 | -0.9228005887 | -0.6566393295 | 0.000000 |
| 19 | -0.9228005887 | -0.6566393242 | 0.000000 |
| 20 | -0.9228005887 | -0.6566393220 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.7036513692 au
One-electron a energy: -1.7036513692 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.1432425838 au
Kinetic a energy: 1.1432425838 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.8468939531 au
Potential a energy: -2.8468939531 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.3398697717 au
Two-electron aa energy: 0.3398697717 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9965090937 au
Hartree aa energy: 0.9965090937 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6566393220 au
Exchange a energy: -0.6566393220 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3637815976 au
Nuclear repulsion: 0.4409810089 au
UHF energy: -0.9228005887 au
-------------------------------------------------
UHF HOMO a energy: -9.079505 eV
UHF LUMO a energy: 5.491827 eV
UHF HOMOa-LUMOa gap: 14.571332 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: -0.733291 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 0.75392823 -0.73953686 -0.08794341 0.09218038 0.00000019
2 -0.00133416 -0.00958539 -0.16894754 -0.19188794 -0.00000009
3 -0.07102558 -0.06097501 1.61849947 1.79355029 0.00000075
4 -0.12801208 -0.34519272 -1.12538349 -2.73089718 -0.00000092
5 0.00000001 -0.00000008 0.00000001 0.00000015 -0.44420219
6 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00781423
7 -0.00558067 0.00256666 0.02717163 -0.11931612 -0.00000005
8 -0.00000004 0.00000029 -0.00000004 -0.00000052 1.59011681
9 0.00000000 -0.00000000 0.00000000 0.00000001 -0.02797270
10 0.03743385 0.00997131 -0.08083192 0.44057632 0.00000020
11 0.00000007 -0.00000021 0.00000002 0.00000030 -0.86170432
12 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.01515876
13 -0.00474004 0.01777109 0.05115543 -0.27622106 -0.00000015
14 0.00047178 -0.00054372 -0.01571772 -0.01285934 -0.00000001
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00384331
17 0.00047178 -0.00054372 -0.01571772 -0.01285934 -0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00006761
19 0.00149570 0.00004700 -0.01449046 -0.01291422 -0.00000000
20 0.00210194 -0.00318262 -0.18532732 -0.17706050 -0.00000008
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 -0.00000000 0.00000000 0.00000000 0.00502458
23 0.00210194 -0.00318262 -0.18532732 -0.17706050 -0.00000008
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00008839
25 0.00624865 -0.00368101 -0.16917631 -0.21508407 -0.00000010
26 0.00000002 -0.00000012 0.00000002 0.00000021 -0.64335543
27 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00506141
28 -0.00507856 -0.00007192 0.01355640 -0.07655185 -0.00000003
29 0.00000001 -0.00000005 0.00000001 0.00000010 -0.28771730
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000001 -0.00000006 0.00000001 0.00000010 -0.29371846
32 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.01131765
33 -0.00507856 -0.00007192 0.01355640 -0.07655185 -0.00000003
34 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00516698
35 -0.01047029 -0.00136529 0.03916169 -0.19334201 -0.00000009
36 0.75392823 0.73953686 -0.08794341 -0.09218038 -0.00000019
37 -0.00133416 0.00958539 -0.16894754 0.19188794 0.00000009
38 -0.07102558 0.06097501 1.61849947 -1.79355029 -0.00000075
39 -0.12801208 0.34519272 -1.12538349 2.73089718 0.00000092
40 -0.00000001 -0.00000008 -0.00000001 0.00000015 -0.44420219
41 0.00000000 0.00000000 0.00000000 -0.00000000 0.00781423
42 0.00558067 0.00256666 -0.02717163 -0.11931612 -0.00000005
43 0.00000004 0.00000029 0.00000004 -0.00000052 1.59011681
44 -0.00000000 -0.00000000 -0.00000000 0.00000001 -0.02797270
45 -0.03743385 0.00997131 0.08083192 0.44057632 0.00000020
46 -0.00000007 -0.00000021 -0.00000002 0.00000030 -0.86170432
47 0.00000000 0.00000000 0.00000000 -0.00000000 0.01515876
48 0.00474004 0.01777109 -0.05115543 -0.27622106 -0.00000015
49 0.00047178 0.00054372 -0.01571772 0.01285934 0.00000001
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00384331
52 0.00047178 0.00054372 -0.01571772 0.01285934 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00006761
54 0.00149570 -0.00004700 -0.01449046 0.01291422 0.00000000
55 0.00210194 0.00318262 -0.18532732 0.17706050 0.00000008
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00502458
58 0.00210194 0.00318262 -0.18532732 0.17706050 0.00000008
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00008839
60 0.00624865 0.00368101 -0.16917631 0.21508407 0.00000010
61 -0.00000002 -0.00000012 -0.00000002 0.00000021 -0.64335543
62 0.00000000 0.00000000 0.00000000 -0.00000000 0.00506141
63 0.00507856 -0.00007192 -0.01355640 -0.07655185 -0.00000003
64 -0.00000001 -0.00000005 -0.00000001 0.00000010 -0.28771730
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 -0.00000006 -0.00000001 0.00000010 -0.29371846
67 0.00000000 0.00000000 0.00000000 -0.00000000 0.01131765
68 0.00507856 -0.00007192 -0.01355640 -0.07655185 -0.00000003
69 0.00000000 0.00000000 0.00000000 -0.00000000 0.00516698
70 0.01047029 -0.00136529 -0.03916169 -0.19334201 -0.00000009
6 7 8 9 10
1 -0.00000000 -0.12447587 0.00000001 0.00000000 0.55257959
2 0.00000000 -0.05711526 -0.00000001 0.00000000 -0.06679153
3 -0.00000000 1.02943150 0.00000019 0.00000000 2.65525360
4 0.00000000 -0.41175952 -0.00000008 -0.00000000 1.19391485
5 0.00781423 0.00000008 -0.60111259 -0.01230634 -0.00000004
6 0.44420219 -0.00000000 0.01230634 -0.60111259 0.00000000
7 0.00000000 -0.55541390 -0.00000009 -0.00000000 0.58777625
8 -0.02797270 -0.00000029 2.18772465 0.04478841 0.00000013
9 -1.59011681 0.00000000 -0.04478841 2.18772465 -0.00000000
10 -0.00000000 1.96698314 0.00000033 0.00000000 -2.20328800
11 0.01515876 0.00000021 -1.48491579 -0.03040009 -0.00000004
12 0.86170432 -0.00000000 0.03040009 -1.48491579 0.00000000
13 0.00000000 -1.16686873 -0.00000018 -0.00000000 3.63570613
14 0.00000000 -0.00535757 -0.00000000 0.00000000 0.01613858
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00006761 -0.00000000 0.00625950 0.00012815 0.00000000
17 0.00000000 -0.00535757 -0.00000000 0.00000000 0.01613858
18 0.00384331 0.00000000 -0.00012815 0.00625950 0.00000000
19 0.00000000 -0.00981275 -0.00000000 0.00000000 -0.02531558
20 0.00000000 -0.06090151 -0.00000002 -0.00000000 -0.06180142
21 -0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
22 -0.00008839 0.00000001 -0.02145132 -0.00043916 0.00000000
23 0.00000000 -0.06090151 -0.00000001 0.00000000 -0.06180142
24 -0.00502458 -0.00000000 0.00043916 -0.02145132 0.00000000
25 0.00000000 -0.08657846 -0.00000002 -0.00000000 0.38363411
26 0.01131765 0.00000012 -0.87032140 -0.01781774 -0.00000005
27 0.28771730 -0.00000000 0.00796834 -0.38921956 0.00000000
28 0.00000000 -0.35595146 -0.00000006 -0.00000000 0.37108169
29 0.00506141 0.00000005 -0.38921956 -0.00796834 -0.00000002
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
31 0.00516698 0.00000005 -0.38792901 -0.00794192 -0.00000002
32 0.64335543 -0.00000000 0.01781774 -0.87032140 0.00000000
33 0.00000000 -0.35595146 -0.00000006 -0.00000000 0.37108169
34 0.29371846 -0.00000000 0.00794192 -0.38792901 0.00000000
35 0.00000000 -0.79115344 -0.00000013 -0.00000000 0.93548417
36 0.00000000 -0.12447587 0.00000001 0.00000000 -0.55257959
37 -0.00000000 -0.05711526 -0.00000001 0.00000000 0.06679153
38 0.00000000 1.02943150 0.00000019 0.00000000 -2.65525360
39 -0.00000000 -0.41175952 -0.00000008 -0.00000000 -1.19391485
40 0.00781423 -0.00000008 0.60111259 0.01230634 -0.00000004
41 0.44420219 0.00000000 -0.01230634 0.60111259 0.00000000
42 0.00000000 0.55541390 0.00000009 0.00000000 0.58777625
43 -0.02797270 0.00000029 -2.18772465 -0.04478841 0.00000013
44 -1.59011681 -0.00000000 0.04478841 -2.18772465 -0.00000000
45 -0.00000000 -1.96698314 -0.00000033 -0.00000000 -2.20328800
46 0.01515876 -0.00000021 1.48491579 0.03040009 -0.00000004
47 0.86170432 0.00000000 -0.03040009 1.48491579 0.00000000
48 0.00000000 1.16686873 0.00000018 0.00000000 3.63570613
49 0.00000000 -0.00535757 -0.00000000 0.00000000 -0.01613858
50 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00006761 -0.00000000 0.00625950 0.00012815 0.00000000
52 0.00000000 -0.00535757 -0.00000000 0.00000000 -0.01613858
53 -0.00384331 0.00000000 -0.00012815 0.00625950 0.00000000
54 0.00000000 -0.00981275 -0.00000000 0.00000000 0.02531558
55 -0.00000000 -0.06090151 -0.00000002 -0.00000000 0.06180142
56 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
57 0.00008839 0.00000001 -0.02145132 -0.00043916 -0.00000000
58 -0.00000000 -0.06090151 -0.00000001 0.00000000 0.06180142
59 0.00502458 -0.00000000 0.00043916 -0.02145132 0.00000000
60 -0.00000000 -0.08657846 -0.00000002 -0.00000000 -0.38363411
61 0.01131765 -0.00000012 0.87032140 0.01781774 -0.00000005
62 0.28771730 0.00000000 -0.00796834 0.38921956 0.00000000
63 0.00000000 0.35595146 0.00000006 0.00000000 0.37108169
64 0.00506141 -0.00000005 0.38921956 0.00796834 -0.00000002
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00516698 -0.00000005 0.38792901 0.00794192 -0.00000002
67 0.64335543 0.00000000 -0.01781774 0.87032140 0.00000000
68 0.00000000 0.35595146 0.00000006 0.00000000 0.37108169
69 0.29371846 0.00000000 -0.00794192 0.38792901 0.00000000
70 0.00000000 0.79115344 0.00000013 0.00000000 0.93548417
11 12 13 14 15
1 -1.91612022 1.82066114 -0.00000003 0.00000000 0.49087910
2 -0.97168336 1.31502321 -0.00000000 0.00000000 0.22643013
3 4.44095528 -7.67207768 0.00000001 -0.00000000 -1.18922808
4 -0.34818596 0.89958937 -0.00000002 0.00000000 0.12024981
5 0.00000001 -0.00000002 -1.39915296 0.05169093 0.00000003
6 -0.00000000 0.00000000 0.05169093 1.39915296 -0.00000000
7 0.22986060 -0.01804654 -0.00000002 0.00000000 1.46249778
8 -0.00000004 0.00000007 5.31039461 -0.19618958 -0.00000011
9 0.00000000 -0.00000000 -0.19618958 -5.31039461 0.00000000
10 -0.87653978 0.08872487 0.00000007 -0.00000000 -5.52705445
11 0.00000001 -0.00000002 -0.99627422 0.03680680 0.00000002
12 -0.00000000 0.00000000 0.03680680 0.99627422 -0.00000000
13 0.25131601 -1.86176371 -0.00000005 0.00000000 1.28421791
14 -0.04197459 0.02383852 -0.00000000 0.00000000 0.00523657
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.02805650 0.00103653 0.00000000
17 -0.04197459 0.02383852 -0.00000000 0.00000000 0.00523657
18 0.00000000 0.00000000 0.00103653 0.02805650 0.00000000
19 -0.04101719 0.05438041 -0.00000000 0.00000000 0.01492117
20 -0.69598980 0.82128648 -0.00000002 0.00000000 0.11507016
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00000000 0.00000000 0.18370855 -0.00678701 0.00000001
23 -0.69598980 0.82128648 -0.00000001 0.00000000 0.11507016
24 0.00000000 0.00000000 -0.00678701 -0.18370855 -0.00000000
25 -0.66402696 0.59159705 -0.00000002 0.00000000 0.17190594
26 0.00000002 -0.00000003 -2.06307434 0.07621914 0.00000004
27 -0.00000000 0.00000000 0.03408623 0.92263489 -0.00000000
28 0.14039941 -0.00684955 -0.00000001 0.00000000 0.95626384
29 0.00000001 -0.00000001 -0.92263489 0.03408623 0.00000002
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000001 -0.00000001 -0.94520689 0.03492014 0.00000002
32 -0.00000000 0.00000000 0.07621914 2.06307434 -0.00000000
33 0.14039941 -0.00684955 -0.00000001 0.00000000 0.95626384
34 -0.00000000 0.00000000 0.03492014 0.94520689 -0.00000000
35 0.34351672 -0.01381777 -0.00000003 0.00000000 2.13207320
36 -1.91612022 -1.82066114 0.00000003 -0.00000000 0.49087910
37 -0.97168336 -1.31502321 0.00000000 0.00000000 0.22643013
38 4.44095528 7.67207768 -0.00000001 0.00000000 -1.18922808
39 -0.34818596 -0.89958937 0.00000002 -0.00000000 0.12024981
40 -0.00000001 -0.00000002 -1.39915296 0.05169093 -0.00000003
41 0.00000000 0.00000000 0.05169093 1.39915296 0.00000000
42 -0.22986060 -0.01804654 -0.00000002 0.00000000 -1.46249778
43 0.00000004 0.00000007 5.31039461 -0.19618958 0.00000011
44 -0.00000000 -0.00000000 -0.19618958 -5.31039461 -0.00000000
45 0.87653978 0.08872487 0.00000007 -0.00000000 5.52705445
46 -0.00000001 -0.00000002 -0.99627422 0.03680680 -0.00000002
47 0.00000000 0.00000000 0.03680680 0.99627422 0.00000000
48 -0.25131601 -1.86176371 -0.00000005 0.00000000 -1.28421791
49 -0.04197459 -0.02383852 0.00000000 0.00000000 0.00523657
50 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000
51 0.00000000 -0.00000000 0.02805650 -0.00103653 0.00000000
52 -0.04197459 -0.02383852 0.00000000 0.00000000 0.00523657
53 0.00000000 0.00000000 -0.00103653 -0.02805650 0.00000000
54 -0.04101719 -0.05438041 0.00000000 0.00000000 0.01492117
55 -0.69598980 -0.82128648 0.00000002 -0.00000000 0.11507016
56 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000
57 -0.00000000 -0.00000000 -0.18370855 0.00678701 0.00000001
58 -0.69598980 -0.82128648 0.00000001 -0.00000000 0.11507016
59 0.00000000 0.00000000 0.00678701 0.18370855 -0.00000000
60 -0.66402696 -0.59159705 0.00000002 -0.00000000 0.17190594
61 -0.00000002 -0.00000003 -2.06307434 0.07621914 -0.00000004
62 0.00000000 0.00000000 0.03408623 0.92263489 0.00000000
63 -0.14039941 -0.00684955 -0.00000001 0.00000000 -0.95626384
64 -0.00000001 -0.00000001 -0.92263489 0.03408623 -0.00000002
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000001 -0.00000001 -0.94520689 0.03492014 -0.00000002
67 0.00000000 0.00000000 0.07621914 2.06307434 0.00000000
68 -0.14039941 -0.00684955 -0.00000001 0.00000000 -0.95626384
69 0.00000000 0.00000000 0.03492014 0.94520689 0.00000000
70 -0.34351672 -0.01381777 -0.00000003 0.00000000 -2.13207320
16 17 18 19 20
1 0.00000000 0.00000000 -0.00000000 0.00000001 0.00000001
2 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000001
3 0.00000000 0.00000000 0.00000000 -0.00000003 -0.00000002
4 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000004
5 0.00000003 0.00000000 -0.14284985 1.66734137 0.66776686
6 0.00000000 -0.00000003 1.66734137 0.14284985 0.07916932
7 0.00000000 0.00000000 0.00000000 -0.00000003 0.00000006
8 -0.00000012 -0.00000000 0.54650107 -6.37875231 -2.52025620
9 -0.00000000 0.00000012 -6.37875231 -0.54650107 -0.29879736
10 0.00000000 0.00000000 -0.00000001 0.00000011 -0.00000021
11 0.00000002 0.00000000 -0.13076947 1.52633930 0.35036012
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-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.57567279 -0.45177573 -0.01363695 0.20301186 -0.00000001
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11 12 13 14 15
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67 0.43522038 0.43401956 0.00000000 0.00000000 -0.00000000
68 0.00000003 -0.00000003 1.43291571 1.14440102 3.86009248
69 -0.22843093 -0.22780066 0.00000000 0.00000000 -0.00000000
70 0.00000005 -0.00000005 1.69516010 1.43229982 6.62300519
61 62 63 64 65
1 -8.62512910 0.00000076 0.00000949 -6.23564994 -0.00000001
2 0.65837202 -0.00000007 -0.00000082 1.55111805 0.00000000
3 6.16414958 -0.00000054 -0.00000679 3.90183146 0.00000001
4 2.11364651 -0.00000019 -0.00000232 1.72012868 0.00000000
5 -0.00000097 -0.05820214 -0.89917514 0.00000002 -0.00916974
6 0.00000001 0.89917514 -0.05820214 -0.00000000 1.02931037
7 2.41905493 -0.00000019 -0.00000234 1.15701999 0.00000000
8 0.00000667 0.39729949 6.13794957 -0.00000013 0.05916222
9 -0.00000010 -6.13794957 0.39729949 0.00000000 -6.64100251
10 -9.07263724 0.00000069 0.00000862 -5.97306934 -0.00000000
11 -0.00000045 -0.02701660 -0.41738412 0.00000001 -0.00530604
12 0.00000001 0.41738412 -0.02701660 -0.00000000 0.59560650
13 -0.05968270 0.00000001 0.00000007 0.40248245 0.00000000
14 0.55443176 -0.00000005 -0.00000061 0.30321854 0.00000000
15 0.00000000 -0.00000001 0.00000000 0.00000000 -0.00000001
16 0.00000002 0.00127011 0.01962221 -0.00000001 -0.00027559
17 0.55443176 -0.00000005 -0.00000062 0.30321854 0.00000000
18 -0.00000000 -0.01962221 0.00127011 0.00000000 0.03093551
19 0.22668731 -0.00000002 -0.00000025 0.33118135 0.00000000
20 -0.75401302 0.00000007 0.00000081 -0.34544598 -0.00000000
21 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000
22 -0.00000003 -0.00156407 -0.02416360 0.00000001 -0.00046734
23 -0.75401302 0.00000007 0.00000082 -0.34544598 -0.00000000
24 0.00000000 0.02416360 -0.00156407 0.00000000 0.05245931
25 -2.84779134 0.00000023 0.00000288 -0.55426191 -0.00000000
26 -0.00000381 -0.22676352 -3.50330934 0.00000007 -0.03221469
27 0.00000003 1.56672756 -0.10141173 -0.00000000 1.61717912
28 1.76527890 -0.00000013 -0.00000165 1.64629464 0.00000000
29 -0.00000170 -0.10141173 -1.56672756 0.00000003 -0.01440685
30 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000
31 -0.00000164 -0.09775746 -1.51027216 0.00000003 -0.01602604
32 0.00000006 3.50330934 -0.22676352 -0.00000000 3.61612245
33 1.76527890 -0.00000013 -0.00000165 1.64629464 0.00000000
34 0.00000002 1.51027216 -0.09775746 -0.00000000 1.79893424
35 2.68911546 -0.00000020 -0.00000245 3.05892895 0.00000000
36 8.62512910 -0.00000076 -0.00000949 -6.23564994 -0.00000001
37 -0.65837202 0.00000007 0.00000082 1.55111805 0.00000000
38 -6.16414958 0.00000054 0.00000679 3.90183146 0.00000001
39 -2.11364651 0.00000019 0.00000232 1.72012868 0.00000000
40 -0.00000097 -0.05820214 -0.89917514 -0.00000002 0.00916974
41 0.00000001 0.89917514 -0.05820214 0.00000000 -1.02931037
42 2.41905493 -0.00000019 -0.00000234 -1.15701999 -0.00000000
43 0.00000667 0.39729949 6.13794957 0.00000013 -0.05916222
44 -0.00000010 -6.13794957 0.39729949 -0.00000000 6.64100251
45 -9.07263724 0.00000069 0.00000862 5.97306934 0.00000000
46 -0.00000045 -0.02701660 -0.41738412 -0.00000001 0.00530604
47 0.00000001 0.41738412 -0.02701660 0.00000000 -0.59560650
48 -0.05968270 0.00000001 0.00000007 -0.40248245 0.00000000
49 -0.55443176 0.00000005 0.00000061 0.30321854 0.00000000
50 0.00000000 0.00000001 -0.00000000 0.00000000 -0.00000001
51 -0.00000002 -0.00127011 -0.01962221 -0.00000001 -0.00027559
52 -0.55443176 0.00000005 0.00000062 0.30321854 0.00000000
53 0.00000000 0.01962221 -0.00127011 0.00000000 0.03093551
54 -0.22668731 0.00000002 0.00000025 0.33118135 0.00000000
55 0.75401302 -0.00000007 -0.00000081 -0.34544598 -0.00000000
56 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000003 0.00156407 0.02416360 0.00000001 -0.00046734
58 0.75401302 -0.00000007 -0.00000082 -0.34544598 -0.00000000
59 -0.00000000 -0.02416360 0.00156407 0.00000000 0.05245931
60 2.84779134 -0.00000023 -0.00000288 -0.55426191 -0.00000000
61 -0.00000381 -0.22676352 -3.50330934 -0.00000007 0.03221469
62 0.00000003 1.56672756 -0.10141173 0.00000000 -1.61717912
63 1.76527890 -0.00000013 -0.00000165 -1.64629464 -0.00000000
64 -0.00000170 -0.10141173 -1.56672756 -0.00000003 0.01440685
65 0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00000164 -0.09775746 -1.51027216 -0.00000003 0.01602604
67 0.00000006 3.50330934 -0.22676352 0.00000000 -3.61612245
68 1.76527890 -0.00000013 -0.00000165 -1.64629464 -0.00000000
69 0.00000002 1.51027216 -0.09775746 0.00000000 -1.79893424
70 2.68911546 -0.00000020 -0.00000245 -3.05892895 -0.00000000
66 67 68 69 70
1 0.00000034 6.94991312 -0.11636682 -54.68355341 -58.57931094
2 -0.00000010 -1.86904659 0.23923428 26.72272052 27.89576769
3 -0.00000022 -4.36907867 0.72204584 31.96344522 35.93459337
4 -0.00000009 -1.87529717 0.32065830 15.50444538 16.25484929
5 1.02931037 -0.00000003 0.00000000 0.00000000 0.00000000
6 0.00916974 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00000002 0.07614742 -1.51358775 0.11195187 0.64518277
8 -6.64100251 0.00000019 -0.00000001 -0.00000001 -0.00000001
9 -0.05916222 -0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000004 -2.44243746 4.04117899 -0.26760571 -2.67897276
11 0.59560650 -0.00000002 0.00000000 0.00000000 0.00000000
12 0.00530604 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.38987850 1.34329405 -0.04874358 0.98133133
14 -0.00000001 -0.07399819 0.16159126 -3.53160326 -3.74171481
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.03093551 -0.00000000 -0.00000001 0.00000000 0.00000000
17 0.00000000 -0.07399819 0.16159126 -3.53160326 -3.74171481
18 0.00027559 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00000002 -0.76311733 0.86059483 -3.57618753 -3.50193048
20 0.00000002 0.21362479 0.15974598 -3.27313593 -3.65315768
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.05245931 -0.00000000 0.00000000 -0.00000000 0.00000000
23 0.00000002 0.21362479 0.15974598 -3.27313593 -3.65315768
24 0.00046734 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000004 0.86894157 2.94533049 -3.35260980 -3.33039715
26 3.61612245 -0.00000010 0.00000000 0.00000001 0.00000000
27 0.01440685 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00000002 0.40683682 -0.70373140 0.16987062 0.45106107
29 1.61717912 -0.00000004 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.79893424 -0.00000006 0.00000000 0.00000000 0.00000000
32 0.03221469 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00000002 0.40683682 -0.70373140 0.16987062 0.45106107
34 0.01602604 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00000001 1.65996701 0.76962457 0.06563907 1.67619781
36 0.00000034 6.94991312 0.11636682 -54.68355341 58.57931094
37 -0.00000010 -1.86904659 -0.23923428 26.72272052 -27.89576769
38 -0.00000022 -4.36907867 -0.72204584 31.96344522 -35.93459337
39 -0.00000009 -1.87529717 -0.32065830 15.50444538 -16.25484929
40 -1.02931037 0.00000003 0.00000000 -0.00000000 0.00000000
41 -0.00916974 -0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000002 -0.07614742 -1.51358775 -0.11195187 0.64518277
43 6.64100251 -0.00000019 -0.00000001 0.00000001 -0.00000001
44 0.05916222 0.00000000 0.00000000 -0.00000000 0.00000000
45 -0.00000004 2.44243746 4.04117899 0.26760571 -2.67897276
46 -0.59560650 0.00000002 0.00000000 -0.00000000 0.00000000
47 -0.00530604 -0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00000000 -0.38987850 1.34329405 0.04874358 0.98133133
49 -0.00000001 -0.07399819 -0.16159126 -3.53160326 3.74171481
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.03093551 -0.00000000 0.00000001 0.00000000 0.00000000
52 0.00000000 -0.07399819 -0.16159126 -3.53160326 3.74171481
53 0.00027559 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00000002 -0.76311733 -0.86059483 -3.57618753 3.50193048
55 0.00000002 0.21362479 -0.15974598 -3.27313593 3.65315768
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.05245931 -0.00000000 -0.00000000 -0.00000000 0.00000000
58 0.00000002 0.21362479 -0.15974598 -3.27313593 3.65315768
59 0.00046734 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000004 0.86894157 -2.94533049 -3.35260980 3.33039715
61 -3.61612245 0.00000010 0.00000000 -0.00000001 0.00000000
62 -0.01440685 -0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000002 -0.40683682 -0.70373140 -0.16987062 0.45106107
64 -1.61717912 0.00000004 0.00000000 -0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.79893424 0.00000006 0.00000000 -0.00000000 0.00000000
67 -0.03221469 -0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000002 -0.40683682 -0.70373140 -0.16987062 0.45106107
69 -0.01602604 -0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000001 -1.65996701 0.76962457 -0.06563907 1.67619781
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.69024619
2 -0.33366564
3 0.20182093
4 0.28270043
5 0.38577707
6 0.38577707
7 0.59900369
8 0.64717858
9 0.64717858
10 0.96885894
11 1.06965251
12 1.18173401
13 1.64597218
14 1.64597218
15 1.73367085
16 1.86659190
17 1.86659190
18 1.97679619
19 1.97679619
20 2.09403817
21 2.09403817
22 2.29033210
23 2.29033210
24 2.37893066
25 2.83318418
26 2.95430891
27 2.95430891
28 3.06726016
29 3.09528869
30 4.15907944
31 4.32238849
32 4.36401572
33 4.36401572
34 4.52578289
35 4.52578289
36 5.22185014
37 5.57302470
38 5.57302470
39 5.82292590
40 5.82292590
41 5.89015222
42 5.89015222
43 6.16628782
44 6.16628782
45 6.77163040
46 6.85063623
47 6.85063623
48 8.04698533
49 8.04698533
50 8.21584007
51 8.21584007
52 8.34132037
53 8.34132037
54 8.37118528
55 8.37118528
56 8.45371316
57 8.45371316
58 8.61285277
59 9.04549416
60 9.48129056
61 9.60842575
62 9.62389825
63 9.62389825
64 9.69817396
65 9.80365631
66 9.80365631
67 10.25593689
68 11.56512278
69 22.64351288
70 24.95458533
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.02694795
2 0.14711692
3 0.27926548
4 0.44804435
5 0.46021751
6 0.46021751
7 0.69487932
8 0.71129912
9 0.71129912
10 1.02708785
11 1.15183783
12 1.27432161
13 1.71638570
14 1.71638570
15 1.83579365
16 1.91419826
17 1.91419826
18 2.05086820
19 2.05086820
20 2.15399437
21 2.15399437
22 2.33538571
23 2.33538571
24 2.45102639
25 2.88021179
26 2.99484405
27 2.99484405
28 3.15489058
29 3.16598640
30 4.21134381
31 4.37016333
32 4.41499351
33 4.41499351
34 4.57585749
35 4.57585749
36 5.26245601
37 5.61035210
38 5.61035210
39 5.86355755
40 5.86355755
41 5.92367173
42 5.92367173
43 6.19899208
44 6.19899208
45 6.82001621
46 6.88309304
47 6.88309304
48 8.09427237
49 8.09427237
50 8.26191283
51 8.26191283
52 8.38742461
53 8.38742461
54 8.40409584
55 8.40409584
56 8.49649154
57 8.49649154
58 8.65846932
59 9.09064116
60 9.51798536
61 9.66607481
62 9.67074333
63 9.67074333
64 9.75152098
65 9.84910714
66 9.84910714
67 10.30749912
68 11.60487294
69 22.65708119
70 24.96997821
Total CPU time for UHF = 1.551 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.199 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 | 0.548827 | 14.934341 |
| 2 | 0.651557 | 17.729778 |
| 3 | 0.740954 | 20.162399 |
| 4 | 0.740954 | 20.162399 |
| 5 | 0.918809 | 25.002060 |
| 6 | 0.978252 | 26.619593 |
| 7 | 1.009237 | 27.462733 |
| 8 | 1.009237 | 27.462733 |
| 9 | 1.009986 | 27.483108 |
| 10 | 1.137270 | 30.946684 |
| 11 | 1.137270 | 30.946684 |
| 12 | 1.303687 | 35.475118 |
| 13 | 1.358128 | 36.956543 |
| 14 | 1.358156 | 36.957301 |
| 15 | 1.358156 | 36.957301 |
| 16 | 1.423465 | 38.734453 |
| 17 | 1.548003 | 42.123311 |
| 18 | 1.679819 | 45.710200 |
| 19 | 1.810000 | 49.252610 |
| 20 | 1.904454 | 51.822838 |
-------------------------------------------------------------
*** 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| -18.782555 -0.733291| 0.544225 -1.362382| 0.938600 0.967329| -18.271746 -2.051163|
| 2| -9.079505 4.003255| -0.052381 -0.562316| 0.964689 0.985530| -9.130036 3.449076|
| 3| 5.491827 7.599201| -0.174503 -0.895380| 0.993484 0.968370| 5.318461 6.732142|
| 4| 7.692670 12.191908| -0.179204 -1.490522| 0.991943 0.936319| 7.514910 10.796304|
| 5| 10.497529 12.523156| -0.486664 -0.806119| 0.983630 0.972393| 10.018831 11.739291|
| 6| 10.497529 12.523156| -0.486664 -0.806119| 0.983630 0.972393| 10.018831 11.739291|
| 7| 16.299721 18.908629| -0.490619 -1.105242| 0.983613 0.614127| 15.817141 18.229871|
| 8| 17.610626 19.355435| -0.419214 -2.414324| 0.983600 0.106132| 17.198287 19.099198|
| 9| 17.610626 19.355435| -0.419214 -2.414324| 0.983600 0.106132| 17.198287 19.099198|
| 10| 26.363995 27.948484| -0.497741 -0.812184| 0.841131 0.859284| 25.945329 27.250588|
| 11| 29.106727 31.343104| -1.103893 -1.955630| 0.833046 0.416474| 28.187134 30.528636|
| 12| 32.156620 34.676057| -1.268181 -2.911247| 0.415964 0.213285| 31.629103 34.055133|
| 13| 44.789184 46.705234| -0.606035 -1.309020| 0.272133 0.581645| 44.624262 45.943849|
| 14| 44.789184 46.705234| -0.606035 -1.309020| 0.272133 0.581645| 44.624262 45.943849|
| 15| 47.175587 49.954490| -0.974501 -1.330266| 0.813359 0.611735| 46.382968 49.140720|
| 16| 50.792553 52.087988| -0.647209 -0.706470| 0.899761 0.898857| 50.210220 51.452972|
| 17| 50.792553 52.087988| -0.647209 -0.706470| 0.899761 0.898857| 50.210220 51.452972|
| 18| 53.791364 55.806966| -1.361770 -1.463867| 0.686736 0.598041| 52.856187 54.931514|
| 19| 53.791364 55.806966| -1.361770 -1.463867| 0.686736 0.598041| 52.856187 54.931514|
| 20| 56.981681 58.613172| -0.698586 -0.748858| 0.875067 0.706940| 56.370371 58.083774|
| 21| 56.981681 58.613172| -0.698586 -0.748858| 0.875067 0.706940| 56.370371 58.083774|
| 22| 62.323111 63.549082| -0.974306 -0.983005| 0.903531 0.901178| 61.442795 62.663219|
| 23| 62.323111 63.549082| -0.974306 -0.983005| 0.903531 0.901178| 61.442795 62.663219|
| 24| 64.734001 66.695825| -1.664549 -1.964106| 0.498052 0.412227| 63.904969 65.886167|
| 25| 77.094868 78.374555| -0.188541 1.149556| 0.438601 0.167500| 77.012174 78.567106|
| 26| 80.390840 81.493858| -2.214483 -1.792694| 0.680095 0.549478| 78.884781 80.508812|
| 27| 80.390840 81.493858| -2.214483 -1.792694| 0.680095 0.549478| 78.884781 80.508812|
| 28| 83.464400 85.848945| -6.411715 -3.817115| 0.073333 0.100911| 82.994209 85.463758|
| 29| 84.227095 86.150878| -4.581749 -3.428061| 0.049918 0.060312| 83.998383 85.944124|
| 30| 113.174316 114.596502| 0.406292 1.150515| 0.283800 0.327375| 113.289622 114.973152|
| 31| 117.618182 118.918201| -0.783356 -0.939120| 0.510651 0.230474| 117.218160 118.701759|
| 32| 118.750916 120.138093| -0.793046 -0.728680| 0.683678 0.746200| 118.208728 119.594351|
| 33| 118.750916 120.138093| -0.793046 -0.728680| 0.683678 0.746200| 118.208728 119.594351|
| 34| 123.152825 124.515424| -0.797557 -0.896413| 0.863275 0.803235| 122.464314 123.795394|
| 35| 123.152825 124.515424| -0.797557 -0.896413| 0.863275 0.803235| 122.464314 123.795394|
| 36| 142.093780 143.198722| -2.051846 -2.156334| 0.594611 0.488225| 140.873730 142.145946|
| 37| 151.649726 152.665457| -0.917162 -0.873726| 0.752935 0.771555| 150.959163 151.991329|
| 38| 151.649726 152.665457| -0.917162 -0.873726| 0.752935 0.771555| 150.959163 151.991329|
| 39| 158.449884 159.555528| -0.488464 -1.496398| 0.652468 0.233337| 158.131177 159.206364|
| 40| 158.449884 159.555528| -0.488464 -1.496398| 0.652468 0.233337| 158.131177 159.206364|
| 41| 160.279206 161.191318| -0.887677 -0.913491| 0.918535 0.924711| 159.463843 160.346602|
| 42| 160.279206 161.191318| -0.887677 -0.913491| 0.918535 0.924711| 159.463843 160.346602|
| 43| 167.793238 168.683167| -1.048681 -1.421617| 0.938210 0.493968| 166.809355 167.980933|
| 44| 167.793238 168.683167| -1.048681 -1.421617| 0.938210 0.493968| 166.809355 167.980933|
| 45| 184.265449 185.582094| -7.125069 -5.282211| 0.050065 0.085595| 183.908732 185.129963|
| 46| 186.415307 187.298502| 0.090367 1.243841| 0.421090 0.177108| 186.453360 187.518796|
| 47| 186.415307 187.298502| 0.090367 1.243841| 0.421090 0.177108| 186.453360 187.518796|
| 48| 218.969624 220.256370| -1.442118 -1.272181| 0.284077 0.181252| 218.559952 220.025784|
| 49| 218.969624 220.256370| -1.442118 -1.272181| 0.284077 0.181252| 218.559952 220.025784|
| 50| 223.564396 224.818099| -0.939669 -1.828024| 0.154525 0.451687| 223.419193 223.992405|
| 51| 223.564396 224.818099| -0.939669 -1.828024| 0.154525 0.451687| 223.419193 223.992405|
| 52| 226.978888 228.233449| -1.646571 -1.722766| 0.701030 0.649723| 225.824593 227.114128|
| 53| 226.978888 228.233449| -1.646571 -1.722766| 0.701030 0.649723| 225.824593 227.114128|
| 54| 227.791554 228.687096| -0.726975 -0.604495| 0.855191 0.756407| 227.169851 228.229852|
| 55| 227.791554 228.687096| -0.726975 -0.604495| 0.855191 0.756407| 227.169851 228.229852|
| 56| 230.037252 231.201311| -1.794257 -1.959662| 0.882052 0.872061| 228.454624 229.492367|
| 57| 230.037252 231.201311| -1.794257 -1.959662| 0.882052 0.872061| 228.454624 229.492367|
| 58| 234.367661 235.608951| -1.394233 -1.424119| 0.726392 0.736815| 233.354902 234.559639|
| 59| 246.140433 247.368946| -2.058574 -1.933974| 0.545669 0.207864| 245.017132 246.966943|
| 60| 257.999057 258.997574| -2.609329 -2.564122| 0.310613 0.291958| 257.188566 258.248957|
| 61| 261.458582 263.027293| -1.977818 -0.271814| 0.086433 0.088579| 261.287634 263.003216|
| 62| 261.879610 263.154330| -1.853916 -1.739875| 0.618858 0.568729| 260.732299 262.164813|
| 63| 261.879610 263.154330| -1.853916 -1.739875| 0.618858 0.568729| 260.732299 262.164813|
| 64| 263.900755 265.352402| -2.142177 -2.367815| 0.681751 0.522194| 262.440325 264.115944|
| 65| 266.771076 268.007856| -1.857698 -2.002299| 0.804218 0.735377| 265.277083 266.535411|
| 66| 266.771076 268.007856| -1.857698 -2.002299| 0.804218 0.735377| 265.277083 266.535411|
| 67| 279.078258 280.481337| -3.256804 -3.341959| 0.575136 0.519911| 277.205153 278.743816|
| 68| 314.703020 315.784677| -3.149516 -2.611685| 0.310236 0.427954| 313.725927 314.666997|
| 69| 616.161370 616.530582| -0.941714 -0.942912| 0.964175 0.963794| 615.253393 615.621809|
| 70| 679.048854 679.467716| -0.031197 -0.039880| 0.835694 0.837008| 679.022783 679.434336|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -2.051163 eV
UG0W0 HOMO-LUMO gap : -2.051163 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -0.953785 au
RPA@UG0W0 correlation energy: -0.030984 au
GM@UG0W0 total energy : -0.981603 au
GM@UG0W0 correlation energy: -0.058802 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.161657 | -4.398921 |
| 2 | 0.025567 | 0.695704 |
| 3 | 0.214862 | 5.846702 |
| 4 | 0.288209 | 7.842561 |
| 5 | 0.405832 | 11.043257 |
| 6 | 0.413151 | 11.242402 |
| 7 | 0.413151 | 11.242402 |
| 8 | 0.454833 | 12.376624 |
| 9 | 0.618514 | 16.830625 |
| 10 | 0.641807 | 17.464470 |
| 11 | 0.641807 | 17.464470 |
| 12 | 0.661069 | 17.988605 |
| 13 | 0.734695 | 19.992059 |
| 14 | 0.775419 | 21.100222 |
| 15 | 0.775419 | 21.100222 |
| 16 | 0.932094 | 25.363581 |
| 17 | 1.030451 | 28.040011 |
| 18 | 1.030451 | 28.040011 |
| 19 | 1.055235 | 28.714400 |
| 20 | 1.094191 | 29.774462 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -4.398921 eV f = 0.0000 <S**2> = 0.0208
-------------------------------------------------------------
1A -> 2B = 0.123111
1A -> 4B = -0.129290
2A -> 1B = 0.956698
2A -> 3B = 0.220328
-------------------------------------------------------------
Excitation n. 2: 0.695704 eV f = 0.0000 <S**2> = 1.9964
-------------------------------------------------------------
1A -> 1B = -0.679889
1A -> 3B = -0.207558
2A -> 2B = -0.587717
2A -> 4B = 0.375246
-------------------------------------------------------------
Excitation n. 3: 5.846702 eV f = 0.0000 <S**2> = 0.1785
-------------------------------------------------------------
1A -> 1B = -0.617755
1A -> 3B = -0.196181
2A -> 2B = 0.753391
-------------------------------------------------------------
Excitation n. 4: 7.842561 eV f = 0.0000 <S**2> = 0.9805
-------------------------------------------------------------
1A -> 4B = -0.128512
2A -> 1B = -0.244406
2A -> 3B = 0.954618
-------------------------------------------------------------
Excitation n. 5: 11.043257 eV f = 0.0000 <S**2> = 0.8629
-------------------------------------------------------------
1A -> 1B = 0.308488
1A -> 3B = -0.140142
2A -> 2B = 0.278229
2A -> 4B = 0.891369
-------------------------------------------------------------
Excitation n. 6: 11.242402 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.108165
2A -> 5B = 0.992255
-------------------------------------------------------------
Excitation n. 7: 11.242402 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = -0.108165
2A -> 6B = -0.992255
-------------------------------------------------------------
Excitation n. 8: 12.376624 eV f = 0.0000 <S**2> = 0.1316
-------------------------------------------------------------
1A -> 2B = 0.862047
1A -> 4B = -0.374590
2A -> 1B = -0.149486
2A -> 7B = -0.285520
-------------------------------------------------------------
Excitation n. 9: 16.830625 eV f = 0.0000 <S**2> = 0.9899
-------------------------------------------------------------
1A -> 1B = -0.243152
1A -> 3B = 0.931473
2A -> 4B = 0.212729
-------------------------------------------------------------
Excitation n. 10: 17.464470 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.654750
2A -> 9B = 0.751941
-------------------------------------------------------------
Excitation n. 11: 17.464470 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.654750
2A -> 8B = -0.751941
-------------------------------------------------------------
Excitation n. 12: 17.988605 eV f = 0.0000 <S**2> = 0.9378
-------------------------------------------------------------
1A -> 2B = 0.326101
2A -> 7B = 0.937243
-------------------------------------------------------------
Excitation n. 13: 19.992059 eV f = 0.0000 <S**2> = 0.9420
-------------------------------------------------------------
1A -> 2B = -0.367506
1A -> 4B = -0.890068
1A -> 12B = -0.102278
2A -> 3B = -0.147388
2A -> 7B = 0.157638
-------------------------------------------------------------
Excitation n. 14: 21.100222 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.752119
2A -> 9B = 0.656097
-------------------------------------------------------------
Excitation n. 15: 21.100222 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.752119
2A -> 8B = 0.656097
-------------------------------------------------------------
Excitation n. 16: 25.363581 eV f = 0.0000 <S**2> = 0.9835
-------------------------------------------------------------
1A -> 3B = -0.110743
1A -> 7B = 0.738766
2A -> 10B = -0.657085
-------------------------------------------------------------
Excitation n. 17: 28.040011 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.991063
2A -> 6B = -0.110614
-------------------------------------------------------------
Excitation n. 18: 28.040011 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.991063
2A -> 5B = 0.110614
-------------------------------------------------------------
Excitation n. 19: 28.714400 eV f = 0.0000 <S**2> = 0.9988
-------------------------------------------------------------
1A -> 7B = -0.655553
2A -> 10B = -0.740157
-------------------------------------------------------------
Excitation n. 20: 29.774462 eV f = 0.0000 <S**2> = 0.9945
-------------------------------------------------------------
1A -> 4B = 0.106152
1A -> 12B = -0.155776
2A -> 11B = 0.974966
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 = -0.9228005887
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.482 seconds
Total CPU time for QuAcK = 18.393 seconds
Reference in New Issue Copy Permalink