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sfBSE/output/H2/SF-BSE/h2_sf_bse_40.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000108 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.333914 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 4.6298290074
------------------
Nuclear repulsion energy = 0.2159906982
------------------
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 = 1.185 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9846266684 | -0.6356643144 | 1.000000 |
| 2 | -0.9954113235 | -0.6333697844 | 0.021965 |
| 3 | -0.9967030881 | -0.6321319042 | 0.008472 |
| 4 | -0.9968720519 | -0.6316356515 | 0.003242 |
| 5 | -0.9968950689 | -0.6314437128 | 0.001237 |
| 6 | -0.9968982689 | -0.6313695621 | 0.000472 |
| 7 | -0.9968987195 | -0.6313408508 | 0.000181 |
| 8 | -0.9968987836 | -0.6313297175 | 0.000069 |
| 9 | -0.9968987928 | -0.6313253975 | 0.000027 |
| 10 | -0.9968987941 | -0.6313237209 | 0.000010 |
| 11 | -0.9968987943 | -0.6313230702 | 0.000004 |
| 12 | -0.9968987943 | -0.6313228176 | 0.000002 |
| 13 | -0.9968987943 | -0.6313227196 | 0.000001 |
| 14 | -0.9968987943 | -0.6313226816 | 0.000000 |
| 15 | -0.9968987943 | -0.6313226668 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4246514807 au
One-electron a energy: -1.4246514807 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0175184328 au
Kinetic a energy: 1.0175184328 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.4421699135 au
Potential a energy: -2.4421699135 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2117619881 au
Two-electron aa energy: 0.2117619881 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8430846549 au
Hartree aa energy: 0.8430846549 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6313226668 au
Exchange a energy: -0.6313226668 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.2128894926 au
Nuclear repulsion: 0.2159906982 au
UHF energy: -0.9968987943 au
-------------------------------------------------
UHF HOMO a energy: -12.825453 eV
UHF LUMO a energy: 6.651194 eV
UHF HOMOa-LUMOa gap: 19.476647 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.599614 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 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.69307948 -0.74336729 -0.04855650 -0.07606194 0.12968410
2 -0.00461383 0.00272802 -0.18159669 -0.18283004 0.01477766
3 -0.00427284 0.00123055 1.89115897 1.91430800 -0.02260014
4 -0.02107074 -0.01899219 -1.28900302 -1.78093777 -0.03255437
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00007959 -0.00016699 0.04399800 0.00338878 -0.39038801
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00183794 0.00253677 -0.16384186 -0.00259158 1.40187598
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00363012 0.00370655 0.12069661 0.00061017 -0.88062055
14 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00052423 -0.00050092 -0.01644599 -0.01755725 0.00064511
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00036977 -0.00052179 -0.01883364 -0.01466872 -0.00033986
20 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00031117 -0.00091874 -0.20460165 -0.19406998 0.00377254
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00117821 0.00006257 -0.18896032 -0.20929287 -0.00300114
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00023984 -0.00027723 0.02859082 0.00178294 -0.25383560
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00023984 -0.00027723 0.02859082 0.00178294 -0.25383560
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -0.00036095 -0.00053146 0.06441015 0.00330558 -0.56649050
36 0.69307894 0.74336791 -0.04855638 0.07606204 0.12968401
37 -0.00461381 -0.00272801 -0.18159618 0.18283057 0.01477778
38 -0.00427290 -0.00123052 1.89115356 -1.91431350 -0.02260122
39 -0.02107077 0.01899206 -1.28899796 1.78094148 -0.03255349
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00007963 -0.00016692 -0.04399796 0.00338874 0.39038792
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00183805 0.00253652 0.16384176 -0.00259145 -1.40187564
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00362997 0.00370677 -0.12069655 0.00061015 0.88062030
49 0.00052423 0.00050092 -0.01644594 0.01755730 0.00064512
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00052423 0.00050092 -0.01644594 0.01755730 0.00064512
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00036977 0.00052179 -0.01883360 0.01466877 -0.00033985
55 -0.00031116 0.00091874 -0.20460110 0.19407058 0.00377265
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00031116 0.00091874 -0.20460110 0.19407058 0.00377265
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00117822 -0.00006258 -0.18895973 0.20929343 -0.00300102
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00023986 -0.00027719 -0.02859079 0.00178291 0.25383553
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00023986 -0.00027719 -0.02859079 0.00178291 0.25383553
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00036099 -0.00053136 -0.06441010 0.00330552 0.56649036
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.19515898
2 0.00000000 0.00000000 0.00000000 0.00000000 0.09821881
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.79005241
4 0.00000000 0.00000000 0.00000000 0.00000000 0.75615193
5 -0.49186888 0.15721353 -0.40295884 -0.31066404 0.00000000
6 0.15721353 0.49186888 0.31066404 -0.40295884 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.58441096
8 1.77695816 -0.56796005 1.45305779 1.12024545 0.00000000
9 -0.56796005 -1.77695816 -1.12024545 1.45305779 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.11330411
11 -0.98299330 0.31418912 -0.85641431 -0.66025882 0.00000000
12 0.31418912 0.98299330 0.66025882 -0.85641431 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.35742635
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00350676
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00239664 -0.00076603 -0.00223589 -0.00172377 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00350676
18 -0.00076603 -0.00239664 0.00172377 -0.00223589 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01115507
20 0.00000000 0.00000000 0.00000000 0.00000000 0.09339500
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01225788 0.00391792 0.01141079 0.00879723 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.09339500
24 0.00391792 0.01225788 -0.00879723 0.01141079 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.03806824
26 -0.71636286 0.22896740 -0.58549410 -0.45139093 0.00000000
27 0.10239733 0.32036721 0.20186816 -0.26184092 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.37604480
29 -0.32036721 0.10239733 -0.26184092 -0.20186816 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.32149672 0.10275835 -0.26081574 -0.20107779 0.00000000
32 0.22896740 0.71636286 0.45139093 -0.58549410 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.37604480
34 0.10275835 0.32149672 0.20107779 -0.26081574 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.84028932
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.19515882
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09821869
38 0.00000000 0.00000000 0.00000000 0.00000000 0.79005180
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.75615182
40 -0.49186850 0.15721341 0.40295919 0.31066431 0.00000000
41 0.15721341 0.49186850 -0.31066431 0.40295919 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.58441106
43 1.77695681 -0.56795962 -1.45305906 -1.12024643 0.00000000
44 -0.56795962 -1.77695681 1.12024643 -1.45305906 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.11330447
46 -0.98299247 0.31418886 0.85641498 0.66025935 0.00000000
47 0.31418886 0.98299247 -0.66025935 0.85641498 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.35742653
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350676
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00239665 0.00076603 -0.00223588 -0.00172377 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350676
53 0.00076603 0.00239665 0.00172377 -0.00223588 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01115506
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.09339491
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.01225789 -0.00391793 0.01141078 0.00879722 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.09339491
59 -0.00391793 -0.01225789 -0.00879722 0.01141078 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03806819
61 -0.71636231 0.22896722 0.58549461 0.45139132 0.00000000
62 0.10239725 0.32036696 -0.20186834 0.26184115 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.37604487
64 -0.32036696 0.10239725 0.26184115 0.20186834 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.32149648 0.10275828 0.26081597 0.20107796 0.00000000
67 0.22896722 0.71636231 -0.45139132 0.58549461 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.37604487
69 0.10275828 0.32149648 -0.20107796 0.26081597 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.84028946
11 12 13 14 15
1 1.98765378 2.05079745 0.00000000 0.00000000 -0.05880024
2 0.89192888 0.98432019 0.00000000 0.00000000 -0.10989256
3 -4.59418332 -4.94918849 0.00000000 0.00000000 0.24754356
4 0.40133102 0.65383494 0.00000000 0.00000000 -0.35068020
5 0.00000000 0.00000000 -0.89041225 -1.22165871 0.00000000
6 0.00000000 0.00000000 -1.22165871 0.89041225 0.00000000
7 0.12701293 -0.14360232 0.00000000 0.00000000 -1.57086171
8 0.00000000 0.00000000 3.37970680 4.63700749 0.00000000
9 0.00000000 0.00000000 4.63700749 -3.37970680 0.00000000
10 -0.45685047 0.52374394 0.00000000 0.00000000 5.96867368
11 0.00000000 0.00000000 -0.61442737 -0.84300339 0.00000000
12 0.00000000 0.00000000 -0.84300339 0.61442737 0.00000000
13 0.15991971 -0.16769236 0.00000000 0.00000000 -1.37761089
14 0.03616227 0.04705196 0.00000000 0.00000000 0.01854053
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.01377148 0.01889467 0.00000000
17 0.03616227 0.04705196 0.00000000 0.00000000 0.01854053
18 0.00000000 0.00000000 0.01889467 -0.01377148 0.00000000
19 0.04992225 0.03222210 0.00000000 0.00000000 -0.03091356
20 0.68171329 0.68039102 0.00000000 0.00000000 -0.10917600
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.09053672 -0.12421772 0.00000000
23 0.68171329 0.68039102 0.00000000 0.00000000 -0.10917600
24 0.00000000 0.00000000 -0.12421772 0.09053672 0.00000000
25 0.59777476 0.78021198 0.00000000 0.00000000 0.27764429
26 0.00000000 0.00000000 -1.31661348 -1.80641309 0.00000000
27 0.00000000 0.00000000 -0.80785249 0.58880745 0.00000000
28 0.08525172 -0.09492189 0.00000000 0.00000000 -1.02943813
29 0.00000000 0.00000000 -0.58880745 -0.80785249 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.59097088 -0.81082075 0.00000000
32 0.00000000 0.00000000 -1.80641309 1.31661348 0.00000000
33 0.08525172 -0.09492189 0.00000000 0.00000000 -1.02943813
34 0.00000000 0.00000000 -0.81082075 0.59097088 0.00000000
35 0.18591513 -0.20790800 0.00000000 0.00000000 -2.30238061
36 1.98765268 -2.05079852 0.00000000 0.00000000 0.05880020
37 0.89192835 -0.98432067 0.00000000 0.00000000 0.10989256
38 -4.59418072 4.94919101 0.00000000 0.00000000 -0.24754334
39 0.40133072 -0.65383515 0.00000000 0.00000000 0.35068019
40 0.00000000 0.00000000 -0.89041114 -1.22165720 0.00000000
41 0.00000000 0.00000000 -1.22165720 0.89041114 0.00000000
42 -0.12701306 -0.14360222 0.00000000 0.00000000 -1.57086050
43 0.00000000 0.00000000 3.37970260 4.63700173 0.00000000
44 0.00000000 0.00000000 4.63700173 -3.37970260 0.00000000
45 0.45685093 0.52374357 0.00000000 0.00000000 5.96866904
46 0.00000000 0.00000000 -0.61442652 -0.84300223 0.00000000
47 0.00000000 0.00000000 -0.84300223 0.61442652 0.00000000
48 -0.15991994 -0.16769223 0.00000000 0.00000000 -1.37761003
49 0.03616225 -0.04705198 0.00000000 0.00000000 -0.01854053
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.01377149 -0.01889469 0.00000000
52 0.03616225 -0.04705198 0.00000000 0.00000000 -0.01854053
53 0.00000000 0.00000000 -0.01889469 0.01377149 0.00000000
54 0.04992223 -0.03222213 0.00000000 0.00000000 0.03091354
55 0.68171293 -0.68039141 0.00000000 0.00000000 0.10917591
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.09053677 0.12421779 0.00000000
58 0.68171293 -0.68039141 0.00000000 0.00000000 0.10917591
59 0.00000000 0.00000000 0.12421779 -0.09053677 0.00000000
60 0.59777436 -0.78021230 0.00000000 0.00000000 -0.27764431
61 0.00000000 0.00000000 -1.31661185 -1.80641085 0.00000000
62 0.00000000 0.00000000 -0.80785149 0.58880672 0.00000000
63 -0.08525180 -0.09492182 0.00000000 0.00000000 -1.02943733
64 0.00000000 0.00000000 -0.58880672 -0.80785149 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.59097015 -0.81081975 0.00000000
67 0.00000000 0.00000000 -1.80641085 1.31661185 0.00000000
68 -0.08525180 -0.09492182 0.00000000 0.00000000 -1.02943733
69 0.00000000 0.00000000 -0.81081975 0.59097015 0.00000000
70 -0.18591532 -0.20790784 0.00000000 0.00000000 -2.30237882
16 17 18 19 20
1 0.00000000 0.00000000 -0.17899672 0.13887701 0.00000000
2 0.00000000 0.00000000 -0.10081294 0.13423356 0.00000000
3 0.00000000 0.00000000 0.59705650 -0.33239554 0.00000000
4 0.00000000 0.00000000 -0.07019175 0.08395973 0.00000000
5 1.08519816 -1.15592287 0.00000000 0.00000000 0.21920517
6 1.15592287 1.08519816 0.00000000 0.00000000 0.27460962
7 0.00000000 0.00000000 -1.32110217 -0.81755686 0.00000000
8 -4.12040955 4.38894555 0.00000000 0.00000000 -0.84096378
9 -4.38894555 -4.12040955 0.00000000 0.00000000 -1.05351873
10 0.00000000 0.00000000 5.05807613 3.09252425 0.00000000
11 0.81574406 -0.86890787 0.00000000 0.00000000 0.18204447
12 0.86890787 0.81574406 0.00000000 0.00000000 0.22805650
13 0.00000000 0.00000000 -0.90443568 -0.60827998 0.00000000
14 0.00000000 0.00000000 -0.02604649 0.05032618 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.01726373 -0.01838885 0.00000000 0.00000000 0.06472999
17 0.00000000 0.00000000 -0.02604649 0.05032618 0.00000000
18 0.01838885 0.01726373 0.00000000 0.00000000 0.08109059
19 0.00000000 0.00000000 0.03632445 -0.10080437 0.00000000
20 0.00000000 0.00000000 0.05920741 -0.34006506 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.11817228 0.12587382 0.00000000 0.00000000 -0.46431157
23 0.00000000 0.00000000 0.05920741 -0.34006506 0.00000000
24 -0.12587382 -0.11817228 0.00000000 0.00000000 -0.58166706
25 0.00000000 0.00000000 -0.40321028 0.69108452 0.00000000
26 1.60311314 -1.70759150 0.00000000 0.00000000 0.32220238
27 0.76365813 0.71693399 0.00000000 0.00000000 0.18051309
28 0.00000000 0.00000000 -0.87101194 -0.54715930 0.00000000
29 0.71693399 -0.76365813 0.00000000 0.00000000 0.14409328
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.71463750 -0.76121197 0.00000000 0.00000000 0.14273402
32 1.70759150 1.60311314 0.00000000 0.00000000 0.40363955
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61 -2.49951452 0.00000000 0.00000000 0.00000000 0.00000000
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66 -1.12365366 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000000 1.50637096 -1.70771857 0.09640971 -0.04675004
69 1.20003296 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.34349005 -3.84660275 0.18229144 -0.06257266
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49410195 -0.55195843 0.03133047 -0.04685268 -0.09132298
2 -0.00892658 -0.02370887 0.27061702 0.26847867 0.05327126
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6 7 8 9 10
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11 12 13 14 15
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16 17 18 19 20
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21 22 23 24 25
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68 0.00000000 1.39987280 1.69284571 0.09643399 -0.04671017
69 -1.21513782 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.10343394 3.81201771 0.18233057 -0.06247651
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.52980078
2 -0.47132671
3 0.24442688
4 0.25832798
5 0.40908823
6 0.43512495
7 0.43512495
8 0.52527826
9 0.52527826
10 0.72601923
11 1.07871942
12 1.17318355
13 1.78989537
14 1.78989537
15 1.84670051
16 1.84874635
17 1.84874635
18 1.91943779
19 1.99135672
20 2.03675791
21 2.03675791
22 2.06411335
23 2.06411335
24 2.07287684
25 2.07287684
26 2.14048962
27 2.14048962
28 2.49884845
29 3.08835108
30 3.08940329
31 4.41917934
32 4.41917934
33 4.45915280
34 4.45915280
35 4.50735789
36 4.56744521
37 6.05587968
38 6.05587968
39 6.05588236
40 6.05588236
41 6.05625627
42 6.05625627
43 6.05633760
44 6.05633760
45 6.05635166
46 6.05635166
47 6.05930531
48 6.06017470
49 6.06017470
50 6.09592954
51 8.05436605
52 8.09446907
53 8.09446907
54 8.12010397
55 8.12010397
56 8.12576055
57 8.12576055
58 8.16198304
59 8.16198304
60 8.37739553
61 9.64808312
62 9.65703922
63 9.69695167
64 9.69695167
65 9.71619828
66 9.71619828
67 9.72347426
68 9.80123982
69 22.50043963
70 22.68564983
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.02203540
2 0.08849197
3 0.34719081
4 0.36580886
5 0.49623326
6 0.50116337
7 0.50116337
8 0.59325430
9 0.59325430
10 0.79039568
11 1.18184001
12 1.26352613
13 1.86078685
14 1.86078685
15 1.91291138
16 1.91569250
17 1.91569250
18 1.98530536
19 2.04149298
20 2.08304497
21 2.08304497
22 2.10928374
23 2.10928374
24 2.11795495
25 2.11795495
26 2.18612323
27 2.18612323
28 2.54422813
29 3.16330275
30 3.16449814
31 4.46818111
32 4.46818111
33 4.50743647
34 4.50743647
35 4.55402070
36 4.61504066
37 6.08789907
38 6.08789907
39 6.08797896
40 6.08797896
41 6.08824666
42 6.08824666
43 6.08834444
44 6.08834444
45 6.08835749
46 6.08835749
47 6.09145958
48 6.09211027
49 6.09211027
50 6.12770355
51 8.09959892
52 8.13938047
53 8.13938047
54 8.16477225
55 8.16477225
56 8.17037382
57 8.17037382
58 8.20632353
59 8.20632353
60 8.42037065
61 9.70552991
62 9.71894600
63 9.74057977
64 9.74057977
65 9.75959438
66 9.75959438
67 9.77188203
68 9.84427847
69 22.51270912
70 22.69795123
Total CPU time for UHF = 1.193 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.647 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 | 0.733602 | 19.962321 |
| 2 | 0.744164 | 20.249743 |
| 3 | 0.807053 | 21.961037 |
| 4 | 0.812728 | 22.115454 |
| 5 | 0.912554 | 24.831847 |
| 6 | 0.928268 | 25.259461 |
| 7 | 0.928268 | 25.259461 |
| 8 | 0.978400 | 26.623627 |
| 9 | 0.978400 | 26.623627 |
| 10 | 0.979856 | 26.663240 |
| 11 | 1.055592 | 28.724120 |
| 12 | 1.055592 | 28.724120 |
| 13 | 1.089113 | 29.636262 |
| 14 | 1.089113 | 29.636262 |
| 15 | 1.236253 | 33.640170 |
| 16 | 1.284481 | 34.952505 |
| 17 | 1.585371 | 43.140143 |
| 18 | 1.624274 | 44.198754 |
| 19 | 1.706888 | 46.446789 |
| 20 | 1.746871 | 47.534789 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.416614 0.599614| 0.080943 -0.810459| 0.962599 0.981270| -14.338698 -0.195665|
| 2| -12.825453 2.407989| 0.007633 -0.811599| 0.964409 0.980963| -12.818092 1.611841|
| 3| 6.651194 9.447543| -0.158323 -0.874831| 0.994069 0.973220| 6.493810 8.596140|
| 4| 7.029462 9.954166| -0.135810 -1.028926| 0.994877 0.968305| 6.894348 8.957852|
| 5| 11.131858 13.503195| -0.381092 -0.772662| 0.987287 0.972319| 10.755611 12.751920|
| 6| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242|
| 7| 11.840353 13.637350| -0.298651 -0.573941| 0.990200 0.979382| 11.544629 13.075242|
| 8| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741|
| 9| 14.293549 16.143272| -0.337157 -0.644039| 0.989038 0.974369| 13.960089 15.515741|
| 10| 19.755990 21.507762| -0.456616 -0.866476| 0.983196 0.902822| 19.307046 20.725488|
| 11| 29.353451 32.159505| 0.423068 3.065278| 0.205698 0.051049| 29.440475 32.315984|
| 12| 31.923950 34.382297| -0.552514 -0.166095| 0.656164 0.217905| 31.561411 34.346105|
| 13| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352|
| 14| 48.705534 50.634589| -0.847860 -1.022881| 0.843556 0.797001| 47.990317 49.819352|
| 15| 50.251280 52.052970| -0.862949 -1.134382| 0.858870 0.605073| 49.510119 51.366586|
| 16| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870|
| 17| 50.306951 52.128648| -0.826639 -0.999050| 0.909456 0.889623| 49.555159 51.239870|
| 18| 52.230563 54.022910| -0.748448 -1.039080| 0.804567 0.434270| 51.628386 53.571669|
| 19| 54.187576 55.551853| -0.711646 -1.388704| 0.219628 0.448741| 54.031279 54.928686|
| 20| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931|
| 21| 55.423006 56.682541| -0.470451 -0.556333| 0.904253 0.908826| 54.997599 56.176931|
| 22| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675|
| 23| 56.167385 57.396534| -0.570940 -0.671025| 0.954001 0.949084| 55.622707 56.759675|
| 24| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057|
| 25| 56.405852 57.632490| -0.571440 -0.671518| 0.952819 0.947753| 55.861373 56.996057|
| 26| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379|
| 27| 58.245689 59.487443| -0.731092 -0.805170| 0.823191 0.906721| 57.643861 58.757379|
| 28| 67.997130 69.231974| -1.232865 -1.334747| 0.811494 0.563234| 66.996668 68.480199|
| 29| 84.038313 86.077852| -1.149535 0.276089| 0.221481 0.345384| 83.783713 86.173209|
| 30| 84.066946 86.110380| 0.912085 -0.616362| 0.188586 0.480972| 84.238952 85.813927|
| 31| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656|
| 32| 120.251995 121.585401| -0.565553 -0.657017| 0.806709 0.862603| 119.795758 121.018656|
| 33| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367|
| 34| 121.339728 122.653594| -0.672264 -0.730360| 0.822027 0.782117| 120.787109 122.082367|
| 35| 122.651455 123.921215| -0.426924 -0.421303| 0.833265 0.745451| 122.295714 123.607155|
| 36| 124.286515 125.581653| -0.536885 -0.567866| 0.688481 0.641644| 123.916880 125.217285|
| 37| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687|
| 38| 164.788880 165.660172| -0.774427 -0.813237| 0.959465 0.957266| 164.045844 164.881687|
| 39| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592|
| 40| 164.788953 165.662345| -0.747099 -0.813956| 0.906472 0.865837| 164.111728 164.957592|
| 41| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601|
| 42| 164.799127 165.669630| -0.775083 -0.813832| 0.959426 0.957235| 164.055493 164.890601|
| 43| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506|
| 44| 164.801340 165.672291| -0.774954 -0.814123| 0.959998 0.957822| 164.057386 164.892506|
| 45| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896|
| 46| 164.801723 165.672646| -0.774922 -0.814088| 0.959995 0.957820| 164.057802 164.892896|
| 47| 164.882096 165.757058| -0.724719 -0.756890| 0.950738 0.953704| 164.193077 165.035209|
| 48| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421|
| 49| 164.905753 165.774764| -0.759545 -0.796187| 0.955777 0.953724| 164.179797 165.015421|
| 50| 165.878692 166.743307| -0.735140 -0.849549| 0.795027 0.903844| 165.294235 165.975447|
| 51| 219.170464 220.401313| -1.796213 -1.874039| 0.890663 0.886614| 217.570643 218.739763|
| 52| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041|
| 53| 220.261723 221.483824| -2.036625 -2.138098| 0.817237 0.836156| 218.597318 219.696041|
| 54| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025|
| 55| 220.959284 222.174770| -2.205821 -2.301749| 0.868273 0.861408| 219.044029 220.192025|
| 56| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067|
| 57| 221.113207 222.327196| -2.226507 -2.323476| 0.865758 0.858683| 219.185592 220.332067|
| 58| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209|
| 59| 222.098871 223.305437| -2.275711 -2.370607| 0.846274 0.828576| 220.172997 221.341209|
| 60| 227.960544 229.129956| -3.317385 -3.636853| 0.385514 0.401107| 226.681647 227.671188|
| 61| 262.537714 264.100921| -2.459708 -2.459266| 0.824542 0.827394| 260.509580 262.066140|
| 62| 262.781422 264.465991| -2.290839 -2.691318| 0.359113 0.662706| 261.958753 262.682438|
| 63| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319|
| 64| 263.867495 265.054676| -1.684273 -1.750905| 0.910158 0.913446| 262.334541 263.455319|
| 65| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988|
| 66| 264.391222 265.572090| -1.721792 -1.771500| 0.871558 0.835507| 262.890581 264.091988|
| 67| 264.589212 265.906454| -1.889570 -2.107425| 0.843637 0.825275| 262.995100 264.167248|
| 68| 266.705320 267.876462| -1.816669 -1.903826| 0.915993 0.902073| 265.041263 266.159073|
| 69| 612.268148 612.602018| -0.938507 -0.942123| 0.968786 0.968549| 611.358936 611.689526|
| 70| 617.307975 617.642713| -1.131618 -1.136935| 0.954655 0.954231| 616.227670 616.557814|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.195665 eV
UG0W0 HOMO-LUMO gap : -0.195665 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.025501 au
RPA@UG0W0 correlation energy: -0.028603 au
GM@UG0W0 total energy : -1.051633 au
GM@UG0W0 correlation energy: -0.054735 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.015212 | 0.413942 |
| 2 | 0.024500 | 0.666681 |
| 3 | 0.315394 | 8.582312 |
| 4 | 0.327226 | 8.904271 |
| 5 | 0.453161 | 12.331147 |
| 6 | 0.453212 | 12.332532 |
| 7 | 0.579488 | 15.768666 |
| 8 | 0.579488 | 15.768666 |
| 9 | 0.593771 | 16.157334 |
| 10 | 0.597753 | 16.265687 |
| 11 | 0.597753 | 16.265687 |
| 12 | 0.627347 | 17.070990 |
| 13 | 0.641930 | 17.467810 |
| 14 | 0.643136 | 17.500627 |
| 15 | 0.822374 | 22.377938 |
| 16 | 0.822374 | 22.377938 |
| 17 | 0.843865 | 22.962732 |
| 18 | 0.843865 | 22.962732 |
| 19 | 0.944348 | 25.697011 |
| 20 | 0.992723 | 27.013373 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 0.413942 eV f = 0.0000 <S**2> = 0.0053
-------------------------------------------------------------
1A -> 2B = -0.501747
1A -> 4B = -0.257187
2A -> 1B = 0.771887
2A -> 3B = 0.271882
-------------------------------------------------------------
Excitation n. 2: 0.666681 eV f = 0.0000 <S**2> = 1.9965
-------------------------------------------------------------
1A -> 1B = -0.662108
1A -> 3B = -0.251465
2A -> 2B = 0.629280
2A -> 4B = 0.300873
-------------------------------------------------------------
Excitation n. 3: 8.582312 eV f = 0.0000 <S**2> = 0.1833
-------------------------------------------------------------
1A -> 1B = 0.698145
1A -> 5B = -0.156035
2A -> 2B = 0.690240
-------------------------------------------------------------
Excitation n. 4: 8.904271 eV f = 0.0000 <S**2> = 0.2107
-------------------------------------------------------------
1A -> 2B = 0.739630
1A -> 4B = 0.201586
2A -> 1B = 0.605609
2A -> 3B = -0.100593
2A -> 5B = -0.180847
-------------------------------------------------------------
Excitation n. 5: 12.331147 eV f = 0.0000 <S**2> = 0.9737
-------------------------------------------------------------
1A -> 2B = -0.373976
1A -> 4B = 0.477474
2A -> 1B = 0.188388
2A -> 3B = -0.756200
-------------------------------------------------------------
Excitation n. 6: 12.332532 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 1B = -0.256117
1A -> 3B = 0.566730
2A -> 2B = 0.309112
2A -> 4B = -0.704387
-------------------------------------------------------------
Excitation n. 7: 15.768666 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.136377
1A -> 9B = 0.457321
2A -> 6B = -0.470295
2A -> 7B = -0.739136
-------------------------------------------------------------
Excitation n. 8: 15.768666 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.457321
1A -> 9B = 0.136377
2A -> 6B = 0.739136
2A -> 7B = -0.470295
-------------------------------------------------------------
Excitation n. 9: 16.157334 eV f = 0.0000 <S**2> = 0.9525
-------------------------------------------------------------
1A -> 2B = -0.216792
1A -> 10B = 0.244532
2A -> 5B = -0.940606
-------------------------------------------------------------
Excitation n. 10: 16.265687 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.399656
1A -> 7B = 0.643717
2A -> 8B = -0.178457
2A -> 9B = -0.623513
-------------------------------------------------------------
Excitation n. 11: 16.265687 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = 0.643717
1A -> 7B = -0.399656
2A -> 8B = -0.623513
2A -> 9B = 0.178457
-------------------------------------------------------------
Excitation n. 12: 17.070990 eV f = 0.0000 <S**2> = 0.9965
-------------------------------------------------------------
1A -> 3B = 0.504054
1A -> 5B = -0.703216
2A -> 2B = -0.165618
2A -> 4B = 0.405024
2A -> 10B = 0.219481
-------------------------------------------------------------
Excitation n. 13: 17.467810 eV f = 0.0000 <S**2> = 0.8751
-------------------------------------------------------------
1A -> 2B = 0.117165
1A -> 4B = -0.801060
2A -> 3B = -0.578326
-------------------------------------------------------------
Excitation n. 14: 17.500627 eV f = 0.0000 <S**2> = 0.8397
-------------------------------------------------------------
1A -> 3B = -0.591271
1A -> 5B = -0.603525
2A -> 4B = -0.471123
2A -> 10B = 0.240265
-------------------------------------------------------------
Excitation n. 15: 22.377938 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 6B = -0.650942
2A -> 8B = -0.733521
2A -> 9B = -0.193106
-------------------------------------------------------------
Excitation n. 16: 22.377938 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = 0.650942
2A -> 8B = -0.193106
2A -> 9B = 0.733521
-------------------------------------------------------------
Excitation n. 17: 22.962732 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = 0.817941
1A -> 9B = 0.314417
2A -> 6B = 0.478183
-------------------------------------------------------------
Excitation n. 18: 22.962732 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.314417
1A -> 9B = 0.817941
2A -> 7B = 0.478183
-------------------------------------------------------------
Excitation n. 19: 25.697011 eV f = 0.0000 <S**2> = 0.9965
-------------------------------------------------------------
1A -> 5B = 0.322680
2A -> 10B = 0.935251
-------------------------------------------------------------
Excitation n. 20: 27.013373 eV f = 0.0000 <S**2> = 0.9968
-------------------------------------------------------------
1A -> 10B = 0.954937
2A -> 5B = 0.248296
2A -> 11B = 0.109128
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 = -0.9968987943
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.466 seconds
Total CPU time for QuAcK = 17.493 seconds
Reference in New Issue Copy Permalink