sfBSE/output/H2/BSE/h2_bse_3.out
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000100 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.731827 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
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 1.1338356753
------------------
Nuclear repulsion energy = 0.8819620178
------------------
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 = 1.255 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0425805627 | -0.8476855236 | 1.000000 |
| 2 | -1.1113722821 | -0.7366320484 | 0.030543 |
| 3 | -1.1149292139 | -0.7179024410 | 0.013855 |
| 4 | -1.1157119216 | -0.7144143527 | 0.008227 |
| 5 | -1.1160050918 | -0.7136707934 | 0.005119 |
| 6 | -1.1161230300 | -0.7134881120 | 0.003237 |
| 7 | -1.1161709279 | -0.7134371664 | 0.002058 |
| 8 | -1.1161904107 | -0.7134213853 | 0.001312 |
| 9 | -1.1161983379 | -0.7134160745 | 0.000837 |
| 10 | -1.1162015635 | -0.7134141727 | 0.000534 |
| 11 | -1.1162028761 | -0.7134134609 | 0.000340 |
| 12 | -1.1162034102 | -0.7134131863 | 0.000217 |
| 13 | -1.1162036276 | -0.7134130783 | 0.000138 |
| 14 | -1.1162037160 | -0.7134130352 | 0.000088 |
| 15 | -1.1162037520 | -0.7134130179 | 0.000056 |
| 16 | -1.1162037666 | -0.7134130109 | 0.000036 |
| 17 | -1.1162037726 | -0.7134130081 | 0.000023 |
| 18 | -1.1162037750 | -0.7134130070 | 0.000015 |
| 19 | -1.1162037760 | -0.7134130065 | 0.000009 |
| 20 | -1.1162037764 | -0.7134130063 | 0.000006 |
| 21 | -1.1162037766 | -0.7134130062 | 0.000004 |
| 22 | -1.1162037767 | -0.7134130062 | 0.000002 |
| 23 | -1.1162037767 | -0.7134130062 | 0.000002 |
| 24 | -1.1162037767 | -0.7134130062 | 0.000001 |
| 25 | -1.1162037767 | -0.7134130062 | 0.000001 |
| 26 | -1.1162037767 | -0.7134130062 | 0.000000 |
| 27 | -1.1162037767 | -0.7134130062 | 0.000000 |
| 28 | -1.1162037767 | -0.7134130062 | 0.000000 |
| 29 | -1.1162037767 | -0.7134130062 | 0.000000 |
| 30 | -1.1162037767 | -0.7134130062 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.7115788007 au
One-electron a energy: -1.3557894003 au
One-electron b energy: -1.3557894003 au
Kinetic energy: 1.2964375375 au
Kinetic a energy: 0.6482187687 au
Kinetic b energy: 0.6482187687 au
Potential energy: -4.0080163381 au
Potential a energy: -2.0040081691 au
Potential b energy: -2.0040081691 au
-------------------------------------------------
Two-electron energy: 0.7134130062 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.7134130062 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.4268260124 au
Hartree aa energy: 0.3567065031 au
Hartree ab energy: 0.7134130062 au
Hartree bb energy: 0.3567065031 au
Exchange energy: -0.7134130062 au
Exchange a energy: -0.3567065031 au
Exchange b energy: -0.3567065031 au
-------------------------------------------------
Electronic energy: -1.9981657945 au
Nuclear repulsion: 0.8819620178 au
UHF energy: -1.1162037767 au
-------------------------------------------------
UHF HOMO a energy: -17.479952 eV
UHF LUMO a energy: 4.294258 eV
UHF HOMOa-LUMOa gap: 21.774210 eV
-------------------------------------------------
UHF HOMO b energy: -17.479952 eV
UHF LUMO b energy: 4.294258 eV
UHF HOMOb-LUMOb gap : 21.774210 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 -0.93864703 0.31391987 0.03190081 0.00000000 0.00000000
2 0.05016590 0.55423650 -0.08811073 0.00000000 0.00000000
3 0.21650596 -1.53031034 1.44475713 0.00000000 0.00000000
4 0.20214298 3.60065692 -1.10135231 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.46044218 -0.05089615
6 0.00000000 0.00000000 0.00000000 -0.05089615 0.46044218
7 -0.00751952 -0.03844069 -0.06057939 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 1.64660508 0.18201168
9 0.00000000 0.00000000 0.00000000 0.18201168 -1.64660508
10 -0.00878614 0.27918362 0.25133604 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.80918120 -0.08944490
12 0.00000000 0.00000000 0.00000000 -0.08944490 0.80918120
13 -0.01334337 -0.07375362 -0.13482995 0.00000000 0.00000000
14 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00161283 0.00017828
17 -0.00097986 0.00673387 -0.01508533 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00017828 -0.00161283
19 -0.00325517 0.00821567 -0.03487249 0.00000000 0.00000000
20 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00792411 -0.00087591
23 -0.00101701 0.14247860 -0.18506140 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00087591 0.00792411
25 0.00029719 0.21562736 -0.25543046 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.67643911 -0.07477192
27 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251277
28 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.30251277 -0.03343902
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.30207067 -0.03339015
32 0.00000000 0.00000000 0.00000000 -0.07477192 0.67643911
33 -0.00025630 -0.01294945 -0.04297556 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207067
35 -0.00062293 -0.03873746 -0.14525534 0.00000000 0.00000000
36 -0.93864670 -0.31392008 0.03190083 0.00000000 0.00000000
37 0.05016597 -0.55423649 -0.08811047 0.00000000 0.00000000
38 0.21650620 1.53031086 1.44475626 0.00000000 0.00000000
39 0.20214310 -3.60065726 -1.10135066 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.46044214 -0.05089614
41 0.00000000 0.00000000 0.00000000 -0.05089614 0.46044214
42 0.00751953 -0.03844066 0.06057941 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 1.64660498 0.18201167
44 0.00000000 0.00000000 0.00000000 0.18201167 -1.64660498
45 0.00878615 0.27918352 -0.25133618 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.80918095 -0.08944487
47 0.00000000 0.00000000 0.00000000 -0.08944487 0.80918095
48 0.01334337 -0.07375351 0.13482998 0.00000000 0.00000000
49 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00161283 -0.00017828
52 -0.00097986 -0.00673388 -0.01508533 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00017828 0.00161283
54 -0.00325518 -0.00821568 -0.03487249 0.00000000 0.00000000
55 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00792408 0.00087591
58 -0.00101701 -0.14247866 -0.18506132 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00087591 -0.00792408
60 0.00029719 -0.21562745 -0.25543035 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.67643906 -0.07477191
62 0.00000000 0.00000000 0.00000000 -0.03343902 0.30251274
63 0.00025630 -0.01294943 0.04297557 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.30251274 -0.03343902
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.30207064 -0.03339015
67 0.00000000 0.00000000 0.00000000 -0.07477191 0.67643906
68 0.00025630 -0.01294943 0.04297557 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.03339015 0.30207064
70 0.00062293 -0.03873740 0.14525536 0.00000000 0.00000000
6 7 8 9 10
1 0.02647448 -0.24327056 0.00000000 0.00000000 1.74410831
2 -1.43530626 0.29359676 0.00000000 0.00000000 0.68729811
3 4.86681009 1.41248716 0.00000000 0.00000000 -3.99415199
4 -3.68176119 -0.49120749 0.00000000 0.00000000 0.25403720
5 0.00000000 0.00000000 0.56829045 0.03703731 0.00000000
6 0.00000000 0.00000000 -0.03703731 0.56829045 0.00000000
7 0.03729541 -0.44846094 0.00000000 0.00000000 -0.00628417
8 0.00000000 0.00000000 -1.65737391 -0.10801636 0.00000000
9 0.00000000 0.00000000 0.10801636 -1.65737391 0.00000000
10 -0.52709166 1.65431074 0.00000000 0.00000000 0.04489713
11 0.00000000 0.00000000 2.67827569 0.17455179 0.00000000
12 0.00000000 0.00000000 -0.17455179 2.67827569 0.00000000
13 0.06847712 -2.07187770 0.00000000 0.00000000 -0.65049283
14 -0.01711882 -0.01678358 0.00000000 0.00000000 0.03608144
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.03275883 0.00213500 0.00000000
17 -0.01711882 -0.01678358 0.00000000 0.00000000 0.03608144
18 0.00000000 0.00000000 -0.00213500 0.03275883 0.00000000
19 -0.01586256 -0.03494501 0.00000000 0.00000000 0.10604118
20 -0.39962642 -0.03320884 0.00000000 0.00000000 0.71109644
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.42561036 0.02773839 0.00000000
23 -0.39962642 -0.03320884 0.00000000 0.00000000 0.71109644
24 0.00000000 0.00000000 -0.02773839 0.42561036 0.00000000
25 -0.56822440 -0.51195873 0.00000000 0.00000000 0.70964167
26 0.00000000 0.00000000 0.77511443 0.05051669 0.00000000
27 0.00000000 0.00000000 -0.02259175 0.34664171 0.00000000
28 -0.00209308 -0.28699699 0.00000000 0.00000000 -0.00423336
29 0.00000000 0.00000000 0.34664171 0.02259175 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.43061939 0.02806484 0.00000000
32 0.00000000 0.00000000 -0.05051669 0.77511443 0.00000000
33 -0.00209308 -0.28699699 0.00000000 0.00000000 -0.00423336
34 0.00000000 0.00000000 -0.02806484 0.43061939 0.00000000
35 0.02819421 -0.77367738 0.00000000 0.00000000 0.10326953
36 -0.02647461 -0.24327052 0.00000000 0.00000000 1.74410802
37 1.43530637 0.29359699 0.00000000 0.00000000 0.68730003
38 -4.86681045 1.41248908 0.00000000 0.00000000 -3.99414022
39 3.68176136 -0.49120772 0.00000000 0.00000000 0.25403644
40 0.00000000 0.00000000 -0.56829054 -0.03703731 0.00000000
41 0.00000000 0.00000000 0.03703731 -0.56829054 0.00000000
42 0.03729542 0.44846094 0.00000000 0.00000000 0.00628422
43 0.00000000 0.00000000 1.65737422 0.10801638 0.00000000
44 0.00000000 0.00000000 -0.10801638 1.65737422 0.00000000
45 -0.52709168 -1.65431088 0.00000000 0.00000000 -0.04489844
46 0.00000000 0.00000000 -2.67827580 -0.17455180 0.00000000
47 0.00000000 0.00000000 0.17455180 -2.67827580 0.00000000
48 0.06847731 2.07187715 0.00000000 0.00000000 0.65048928
49 0.01711882 -0.01678359 0.00000000 0.00000000 0.03608142
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.03275883 0.00213500 0.00000000
52 0.01711882 -0.01678359 0.00000000 0.00000000 0.03608142
53 0.00000000 0.00000000 -0.00213500 0.03275883 0.00000000
54 0.01586257 -0.03494500 0.00000000 0.00000000 0.10604124
55 0.39962649 -0.03320886 0.00000000 0.00000000 0.71109635
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.42561037 0.02773839 0.00000000
58 0.39962649 -0.03320886 0.00000000 0.00000000 0.71109635
59 0.00000000 0.00000000 -0.02773839 0.42561037 0.00000000
60 0.56822446 -0.51195868 0.00000000 0.00000000 0.70964213
61 0.00000000 0.00000000 -0.77511455 -0.05051669 0.00000000
62 0.00000000 0.00000000 0.02259175 -0.34664176 0.00000000
63 -0.00209307 0.28699700 0.00000000 0.00000000 0.00423345
64 0.00000000 0.00000000 -0.34664176 -0.02259175 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.43061944 -0.02806485 0.00000000
67 0.00000000 0.00000000 0.05051669 -0.77511455 0.00000000
68 -0.00209307 0.28699700 0.00000000 0.00000000 0.00423345
69 0.00000000 0.00000000 0.02806485 -0.43061944 0.00000000
70 0.02819421 0.77367739 0.00000000 0.00000000 -0.10326942
11 12 13 14 15
1 0.13448077 1.71235682 0.00000000 0.00000000 0.00000000
2 -12.14389671 6.49016479 0.00000000 0.00000000 0.00000000
3 -48.34189784 -0.08968493 0.00000000 0.00000000 0.00000000
4 0.96397900 2.14248461 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 1.34609212 -0.03647037 0.00000000
6 0.00000000 0.00000000 -0.03647037 -1.34609212 0.00000000
7 0.33026755 -0.18890520 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -5.11269163 0.13852079 0.00000000
9 0.00000000 0.00000000 0.13852079 5.11269163 0.00000000
10 -7.10259219 2.69055673 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 0.91989701 -0.02492324 0.00000000
12 0.00000000 0.00000000 -0.02492324 -0.91989701 0.00000000
13 -16.55073678 2.65302340 0.00000000 0.00000000 0.00000000
14 0.09027385 0.02187874 0.00000000 0.00000000 -0.08033236
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00089949
16 0.00000000 0.00000000 -0.00906445 0.00024559 0.00000000
17 0.09027385 0.02187874 0.00000000 0.00000000 0.08033236
18 0.00000000 0.00000000 0.00024559 0.00906445 0.00000000
19 -0.32219234 0.08373214 0.00000000 0.00000000 0.00000000
20 -0.32209290 1.14475667 0.00000000 0.00000000 0.51947875
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00581666
22 0.00000000 0.00000000 0.02367611 -0.00064147 0.00000000
23 -0.32209290 1.14475667 0.00000000 0.00000000 -0.51947875
24 0.00000000 0.00000000 -0.00064147 -0.02367611 0.00000000
25 -3.26137095 2.19333492 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.02500040 -0.05486438 0.00000000
27 0.00000000 0.00000000 -0.02453610 -0.90560771 0.00000000
28 0.42627984 -0.06991508 0.00000000 0.00000000 -0.01711257
29 0.00000000 0.00000000 0.90560771 -0.02453610 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00019161
31 0.00000000 0.00000000 0.91035332 -0.02466467 0.00000000
32 0.00000000 0.00000000 -0.05486438 -2.02500040 0.00000000
33 0.42627984 -0.06991508 0.00000000 0.00000000 0.01711257
34 0.00000000 0.00000000 -0.02466467 -0.91035332 0.00000000
35 0.55584498 -0.16784529 0.00000000 0.00000000 0.00000000
36 -0.13448118 -1.71235719 0.00000000 0.00000000 0.00000000
37 12.14389651 -6.49016488 0.00000000 0.00000000 0.00000000
38 48.34189872 0.08968554 0.00000000 0.00000000 0.00000000
39 -0.96397903 -2.14248459 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 1.34609203 -0.03647037 0.00000000
41 0.00000000 0.00000000 -0.03647037 -1.34609203 0.00000000
42 0.33026753 -0.18890521 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -5.11269134 0.13852078 0.00000000
44 0.00000000 0.00000000 0.13852078 5.11269134 0.00000000
45 -7.10259212 2.69055684 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.91989674 -0.02492324 0.00000000
47 0.00000000 0.00000000 -0.02492324 -0.91989674 0.00000000
48 -16.55073704 2.65302326 0.00000000 0.00000000 0.00000000
49 -0.09027386 -0.02187875 0.00000000 0.00000000 -0.08033236
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00089949
51 0.00000000 0.00000000 0.00906446 -0.00024559 0.00000000
52 -0.09027386 -0.02187875 0.00000000 0.00000000 0.08033236
53 0.00000000 0.00000000 -0.00024559 -0.00906446 0.00000000
54 0.32219232 -0.08373216 0.00000000 0.00000000 0.00000000
55 0.32209273 -1.14475679 0.00000000 0.00000000 0.51947869
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00581666
57 0.00000000 0.00000000 -0.02367600 0.00064147 0.00000000
58 0.32209273 -1.14475679 0.00000000 0.00000000 -0.51947869
59 0.00000000 0.00000000 0.00064147 0.02367600 0.00000000
60 3.26137083 -2.19333502 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 2.02500026 -0.05486438 0.00000000
62 0.00000000 0.00000000 -0.02453610 -0.90560765 0.00000000
63 0.42627983 -0.06991510 0.00000000 0.00000000 0.01711257
64 0.00000000 0.00000000 0.90560765 -0.02453610 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 -0.00019161
66 0.00000000 0.00000000 0.91035324 -0.02466467 0.00000000
67 0.00000000 0.00000000 -0.05486438 -2.02500026 0.00000000
68 0.42627983 -0.06991510 0.00000000 0.00000000 -0.01711257
69 0.00000000 0.00000000 -0.02466467 -0.91035324 0.00000000
70 0.55584497 -0.16784531 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.00098924 0.00000000 0.00000000 0.00000000
2 0.00000000 1.18289890 0.00000000 0.00000000 0.00000000
3 0.00000000 1.62708541 0.00000000 0.00000000 0.00000000
4 0.00000000 -0.42521290 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -0.90531831 -0.04175530 0.00000000
6 0.00000000 0.00000000 -0.04175530 0.90531831 0.00000000
7 0.00000000 -0.75034291 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 1.56289782 0.07208433 0.00000000
9 0.00000000 0.00000000 0.07208433 -1.56289782 0.00000000
10 0.00000000 2.96822533 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -2.70706512 -0.12485588 0.00000000
12 0.00000000 0.00000000 -0.12485588 2.70706512 0.00000000
13 0.00000000 -2.04405162 0.00000000 0.00000000 0.00000000
14 -0.00077898 -0.05692848 0.00000000 0.00000000 0.06349171
15 -0.09275982 0.00000000 0.00000000 0.00000000 -0.00000791
16 0.00000000 0.00000000 -0.13401193 -0.00618093 0.00000000
17 0.00077898 -0.05692848 0.00000000 0.00000000 -0.06349171
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2 -0.00000000 -0.00000000 -60.21029979 -26.17855423 -29.87302764
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4 0.00000000 0.00000000 0.93293547 -17.56404654 -18.05633630
5 -0.11842390 -1.57912511 0.00000000 0.00000000 0.00000000
6 1.57912511 -0.11842390 0.00000000 0.00000000 0.00000000
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8 -0.23566787 -3.14251631 0.00000000 0.00000000 0.00000000
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22 -0.15427928 -2.05723904 0.00000000 0.00000000 0.00000000
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24 2.05723904 -0.15427928 0.00000000 0.00000000 0.00000000
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26 -0.00123207 -0.01642901 0.00000000 0.00000000 0.00000000
27 0.00734728 -0.00055100 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173
29 -0.00055100 -0.00734728 0.00000000 0.00000000 0.00000000
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31 -0.14275331 -1.90354597 0.00000000 0.00000000 0.00000000
32 0.01642901 -0.00123207 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 12.89454870 -0.00969817 -0.16812173
34 1.90354597 -0.14275331 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 27.03149543 -1.61073587 0.92328853
36 0.00000000 0.00000000 9.24508486 60.67896175 -65.73463297
37 0.00000000 0.00000000 60.21029980 -26.17855409 29.87302774
38 0.00000000 0.00000000 -5.74482963 -33.43368998 40.00686163
39 0.00000000 0.00000000 -0.93293546 -17.56404646 18.05633637
40 0.11842390 1.57912511 0.00000000 0.00000000 0.00000000
41 -1.57912511 0.11842390 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 19.52872878 -0.09258983 2.26508344
43 0.23566787 3.14251631 0.00000000 0.00000000 0.00000000
44 -3.14251631 0.23566787 0.00000000 0.00000000 0.00000000
45 -0.00000000 -0.00000000 -92.26606299 -0.26180486 -1.45848347
46 0.06798767 0.90658255 0.00000000 0.00000000 0.00000000
47 -0.90658255 0.06798767 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999323
49 0.00000000 0.00000000 0.42301377 3.60277281 -3.33888673
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.20080465 -2.67763223 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.42301377 3.60277281 -3.33888673
53 2.67763223 -0.20080465 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.13690182 2.51828151 -5.18111791
55 0.00000000 0.00000000 7.64051097 2.77297276 -2.96011447
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.15427927 -2.05723903 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 7.64051097 2.77297276 -2.96011447
59 2.05723903 -0.15427927 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 19.36759410 1.31086234 -2.63260285
61 0.00123207 0.01642900 0.00000000 0.00000000 0.00000000
62 -0.00734727 0.00055100 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
64 0.00055100 0.00734727 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.14275331 1.90354596 0.00000000 0.00000000 0.00000000
67 -0.01642900 0.00123207 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
69 -1.90354596 0.14275331 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 27.03149542 1.61073588 0.92328853
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.93864670 -0.31392008 -0.03190083 0.00000000 0.00000000
2 0.05016597 -0.55423649 0.08811047 0.00000000 0.00000000
3 0.21650620 1.53031086 -1.44475626 0.00000000 0.00000000
4 0.20214310 -3.60065726 1.10135066 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.46190196 0.03526980
6 0.00000000 0.00000000 0.00000000 0.03526980 -0.46190196
7 -0.00751953 0.03844066 0.06057941 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -1.65182551 -0.12612969
9 0.00000000 0.00000000 0.00000000 -0.12612969 1.65182551
10 -0.00878615 -0.27918352 -0.25133618 0.00000000 0.00000000
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12 0.00000000 0.00000000 0.00000000 0.06198314 -0.81174644
13 -0.01334337 0.07375351 0.13482998 0.00000000 0.00000000
14 -0.00097986 -0.00673388 0.01508533 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00161794 -0.00012354
17 -0.00097986 -0.00673388 0.01508533 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00012354 0.00161794
19 -0.00325518 -0.00821568 0.03487249 0.00000000 0.00000000
20 -0.00101701 -0.14247866 0.18506132 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00794920 0.00060698
23 -0.00101701 -0.14247866 0.18506132 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00060698 -0.00794920
25 0.00029719 -0.21562745 0.25543035 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 0.67858369 0.05181513
27 0.00000000 0.00000000 0.00000000 0.02317243 -0.30347185
28 -0.00025630 0.01294943 0.04297557 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.30347185 0.02317243
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.30302835 0.02313857
32 0.00000000 0.00000000 0.00000000 0.05181513 -0.67858369
33 -0.00025630 0.01294943 0.04297557 0.00000000 0.00000000
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35 -0.00062293 0.03873740 0.14525536 0.00000000 0.00000000
36 -0.93864703 0.31391987 -0.03190081 0.00000000 0.00000000
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39 0.20214298 3.60065692 1.10135231 0.00000000 0.00000000
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49 -0.00097986 0.00673387 0.01508533 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00161794 0.00012354
52 -0.00097986 0.00673387 0.01508533 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00012354 -0.00161794
54 -0.00325517 0.00821567 0.03487249 0.00000000 0.00000000
55 -0.00101701 0.14247860 0.18506140 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00794923 -0.00060699
58 -0.00101701 0.14247860 0.18506140 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00060699 0.00794923
60 0.00029719 0.21562736 0.25543046 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.67858375 0.05181513
62 0.00000000 0.00000000 0.00000000 0.02317243 -0.30347188
63 0.00025630 0.01294945 -0.04297556 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.30347188 0.02317243
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.30302838 0.02313857
67 0.00000000 0.00000000 0.00000000 0.05181513 -0.67858375
68 0.00025630 0.01294945 -0.04297556 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.02313857 -0.30302838
70 0.00062293 0.03873746 -0.14525534 0.00000000 0.00000000
6 7 8 9 10
1 0.02647461 0.24327052 0.00000000 0.00000000 1.74410802
2 -1.43530637 -0.29359699 0.00000000 0.00000000 0.68730004
3 4.86681045 -1.41248908 0.00000000 0.00000000 -3.99414021
4 -3.68176136 0.49120772 0.00000000 0.00000000 0.25403644
5 0.00000000 0.00000000 0.56945887 0.00651860 0.00000000
6 0.00000000 0.00000000 -0.00651860 0.56945887 0.00000000
7 0.03729542 0.44846094 0.00000000 0.00000000 -0.00628422
8 0.00000000 0.00000000 -1.66078157 -0.01901099 0.00000000
9 0.00000000 0.00000000 0.01901099 -1.66078157 0.00000000
10 -0.52709168 -1.65431088 0.00000000 0.00000000 0.04489844
11 0.00000000 0.00000000 2.68378200 0.03072129 0.00000000
12 0.00000000 0.00000000 -0.03072129 2.68378200 0.00000000
13 0.06847731 2.07187715 0.00000000 0.00000000 -0.65048928
14 -0.01711882 0.01678359 0.00000000 0.00000000 0.03608142
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17 -0.01711882 0.01678359 0.00000000 0.00000000 0.03608142
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19 -0.01586257 0.03494500 0.00000000 0.00000000 0.10604124
20 -0.39962649 0.03320886 0.00000000 0.00000000 0.71109635
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23 -0.39962649 0.03320886 0.00000000 0.00000000 0.71109635
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25 -0.56822446 0.51195868 0.00000000 0.00000000 0.70964213
26 0.00000000 0.00000000 0.77670808 0.00889099 0.00000000
27 0.00000000 0.00000000 -0.00397617 0.34735441 0.00000000
28 -0.00209307 0.28699700 0.00000000 0.00000000 -0.00423345
29 0.00000000 0.00000000 0.34735441 0.00397617 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.43150474 0.00493944 0.00000000
32 0.00000000 0.00000000 -0.00889099 0.77670808 0.00000000
33 -0.00209307 0.28699700 0.00000000 0.00000000 -0.00423345
34 0.00000000 0.00000000 -0.00493944 0.43150474 0.00000000
35 0.02819421 0.77367739 0.00000000 0.00000000 0.10326942
36 -0.02647448 0.24327056 0.00000000 0.00000000 1.74410831
37 1.43530626 -0.29359676 0.00000000 0.00000000 0.68729811
38 -4.86681009 -1.41248716 0.00000000 0.00000000 -3.99415199
39 3.68176119 0.49120749 0.00000000 0.00000000 0.25403720
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41 0.00000000 0.00000000 0.00651860 -0.56945879 0.00000000
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44 0.00000000 0.00000000 -0.01901098 1.66078126 0.00000000
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46 0.00000000 0.00000000 -2.68378188 -0.03072129 0.00000000
47 0.00000000 0.00000000 0.03072129 -2.68378188 0.00000000
48 0.06847712 -2.07187770 0.00000000 0.00000000 0.65049283
49 0.01711882 0.01678358 0.00000000 0.00000000 0.03608144
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.03282618 0.00037576 0.00000000
52 0.01711882 0.01678358 0.00000000 0.00000000 0.03608144
53 0.00000000 0.00000000 -0.00037576 0.03282618 0.00000000
54 0.01586256 0.03494501 0.00000000 0.00000000 0.10604118
55 0.39962642 0.03320884 0.00000000 0.00000000 0.71109644
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.42648536 0.00488198 0.00000000
58 0.39962642 0.03320884 0.00000000 0.00000000 0.71109644
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60 0.56822440 0.51195873 0.00000000 0.00000000 0.70964167
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63 -0.00209308 -0.28699699 0.00000000 0.00000000 0.00423336
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11 12 13 14 15
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16 17 18 19 20
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36 0.00000000 0.00000000 9.24508487 60.67896202 -65.73463271
37 0.00000000 0.00000000 60.21029979 -26.17855422 29.87302764
38 0.00000000 0.00000000 -5.74482964 -33.43369015 40.00686149
39 0.00000000 0.00000000 -0.93293547 -17.56404653 18.05633630
40 0.17864839 1.57345006 0.00000000 0.00000000 0.00000000
41 -1.57345006 0.17864839 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 19.52872878 -0.09258984 2.26508344
43 0.35551679 3.13122275 0.00000000 0.00000000 0.00000000
44 -3.13122275 0.35551679 0.00000000 0.00000000 0.00000000
45 -0.00000000 -0.00000000 -92.26606300 -0.26180483 -1.45848347
46 0.10256281 0.90332448 0.00000000 0.00000000 0.00000000
47 -0.90332448 0.10256281 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -3.24734027 0.79137687 -0.70999322
49 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.30292387 -2.66800937 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.42301377 3.60277283 -3.33888672
53 2.66800937 -0.30292387 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 1.13690183 2.51828153 -5.18111790
55 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.23273802 -2.04984574 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 7.64051097 2.77297277 -2.96011446
59 2.04984574 -0.23273802 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 19.36759410 1.31086235 -2.63260284
61 0.00185863 0.01636997 0.00000000 0.00000000 0.00000000
62 -0.00732087 0.00083121 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
64 0.00083121 0.00732087 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21535053 1.89670501 0.00000000 0.00000000 0.00000000
67 -0.01636997 0.00185863 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 12.89454870 0.00969817 -0.16812173
69 -1.89670501 0.21535053 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 27.03149543 1.61073587 0.92328853
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.64237639
2 0.15781108
3 0.20171343
4 0.47049737
5 0.47049737
6 0.53851059
7 0.77045509
8 0.78401036
9 0.78401036
10 1.01983241
11 1.06247302
12 1.43114422
13 1.70661195
14 1.70661195
15 1.97259184
16 1.97259184
17 2.11416687
18 2.22015929
19 2.22015929
20 2.57986569
21 2.57986569
22 2.61572852
23 2.61572852
24 2.71380554
25 2.87848241
26 3.27531984
27 3.50458873
28 3.50458873
29 3.51532423
30 4.20259988
31 4.20259988
32 4.71341256
33 5.23862392
34 5.23862392
35 5.31372719
36 5.72278295
37 5.72278295
38 6.62912258
39 6.62912258
40 6.96809252
41 6.96809252
42 7.22227157
43 7.22227157
44 7.31919511
45 7.33169045
46 7.33169045
47 7.33419065
48 7.64989838
49 7.64989838
50 7.92776129
51 7.92776129
52 8.85184973
53 8.85184973
54 8.88697207
55 9.48338243
56 9.64920432
57 10.00332645
58 10.00332645
59 10.05552040
60 10.05552040
61 10.31673381
62 10.31673381
63 10.67965049
64 13.50780148
65 13.67271092
66 14.28241415
67 14.28241415
68 17.55421346
69 27.10016937
70 30.59684974
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.64237639
2 0.15781108
3 0.20171343
4 0.47049737
5 0.47049737
6 0.53851059
7 0.77045509
8 0.78401036
9 0.78401036
10 1.01983241
11 1.06247302
12 1.43114422
13 1.70661195
14 1.70661195
15 1.97259184
16 1.97259184
17 2.11416687
18 2.22015929
19 2.22015929
20 2.57986569
21 2.57986569
22 2.61572852
23 2.61572852
24 2.71380554
25 2.87848241
26 3.27531984
27 3.50458873
28 3.50458873
29 3.51532423
30 4.20259988
31 4.20259988
32 4.71341256
33 5.23862392
34 5.23862392
35 5.31372719
36 5.72278295
37 5.72278295
38 6.62912258
39 6.62912258
40 6.96809252
41 6.96809252
42 7.22227157
43 7.22227157
44 7.31919511
45 7.33169045
46 7.33169045
47 7.33419065
48 7.64989838
49 7.64989838
50 7.92776129
51 7.92776129
52 8.85184973
53 8.85184973
54 8.88697207
55 9.48338243
56 9.64920432
57 10.00332645
58 10.00332645
59 10.05552040
60 10.05552040
61 10.31673381
62 10.31673381
63 10.67965049
64 13.50780148
65 13.67271092
66 14.28241415
67 14.28241415
68 17.55421346
69 27.10016937
70 30.59684974
Total CPU time for UHF = 2.578 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.183 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 | 0.800187 | 21.774210 |
| 2 | 0.829008 | 22.558461 |
| 3 | 0.844090 | 22.968854 |
| 4 | 0.895394 | 24.364921 |
| 5 | 1.112874 | 30.282838 |
| 6 | 1.112874 | 30.282838 |
| 7 | 1.180887 | 32.133572 |
| 8 | 1.206300 | 32.825098 |
| 9 | 1.206300 | 32.825098 |
| 10 | 1.300224 | 35.380907 |
| 11 | 1.412831 | 38.445103 |
| 12 | 1.426387 | 38.813961 |
| 13 | 1.426387 | 38.813961 |
| 14 | 1.452155 | 39.515140 |
| 15 | 1.452155 | 39.515140 |
| 16 | 1.455068 | 39.594405 |
| 17 | 1.662209 | 45.231005 |
| 18 | 1.704849 | 46.391316 |
| 19 | 1.713880 | 46.637054 |
| 20 | 1.773671 | 48.264050 |
-------------------------------------------------------------
*** 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| -17.479952 -17.479952| -0.286723 -0.286723| 0.954582 0.954582| -17.753652 -17.753652|
| 2| 4.294258 4.294258| -0.194477 -0.194477| 0.994502 0.994502| 4.100850 4.100850|
| 3| 5.488902 5.488902| -0.193145 -0.193145| 0.994712 0.994712| 5.296778 5.296778|
| 4| 12.802886 12.802886| -0.517505 -0.517505| 0.987866 0.987866| 12.291660 12.291660|
| 5| 12.802886 12.802886| -0.517505 -0.517505| 0.987866 0.987866| 12.291660 12.291660|
| 6| 14.653620 14.653620| -0.648838 -0.648838| 0.982098 0.982098| 14.016397 14.016397|
| 7| 20.965151 20.965151| -0.654597 -0.654597| 0.967370 0.967370| 20.331913 20.331913|
| 8| 21.334009 21.334009| -0.518490 -0.518490| 0.982627 0.982627| 20.824526 20.824526|
| 9| 21.334009 21.334009| -0.518490 -0.518490| 0.982627 0.982627| 20.824526 20.824526|
| 10| 27.751053 27.751053| -1.091525 -1.091525| 0.875625 0.875625| 26.795287 26.795287|
| 11| 28.911364 28.911364| -0.292386 -0.292386| 0.938830 0.938830| 28.636863 28.636863|
| 12| 38.943418 38.943418| -9.216111 -9.216111| 0.027201 0.027201| 38.692735 38.692735|
| 13| 46.439276 46.439276| -1.112364 -1.112364| 0.933197 0.933197| 45.401222 45.401222|
| 14| 46.439276 46.439276| -1.112364 -1.112364| 0.933197 0.933197| 45.401222 45.401222|
| 15| 53.676958 53.676958| -0.578543 -0.578543| 0.894100 0.894100| 53.159683 53.159683|
| 16| 53.676958 53.676958| -0.578543 -0.578543| 0.894100 0.894100| 53.159683 53.159683|
| 17| 57.529411 57.529411| -1.045339 -1.045339| 0.849261 0.849261| 56.641645 56.641645|
| 18| 60.413611 60.413611| -1.625237 -1.625237| 0.433517 0.433517| 59.709044 59.709044|
| 19| 60.413611 60.413611| -1.625237 -1.625237| 0.433517 0.433517| 59.709044 59.709044|
| 20| 70.201721 70.201721| -1.024066 -1.024066| 0.929540 0.929540| 69.249811 69.249811|
| 21| 70.201721 70.201721| -1.024066 -1.024066| 0.929540 0.929540| 69.249811 69.249811|
| 22| 71.177598 71.177598| -0.776612 -0.776612| 0.538469 0.538469| 70.759417 70.759417|
| 23| 71.177598 71.177598| -0.776612 -0.776612| 0.538469 0.538469| 70.759417 70.759417|
| 24| 73.846410 73.846410| -1.350523 -1.350523| 0.878694 0.878694| 72.659714 72.659714|
| 25| 78.327496 78.327496| -7.505934 -7.505934| 0.114938 0.114938| 77.464779 77.464779|
| 26| 89.125992 89.125992| 4.370309 4.370309| 0.087909 0.087909| 89.510184 89.510184|
| 27| 95.364717 95.364717| -1.108506 -1.108506| 0.567011 0.567011| 94.736182 94.736182|
| 28| 95.364717 95.364717| -1.108506 -1.108506| 0.567011 0.567011| 94.736182 94.736182|
| 29| 95.656845 95.656845| -3.233101 -3.233101| 0.366534 0.366534| 94.471804 94.471804|
| 30| 114.358568 114.358568| -0.921529 -0.921529| 0.749631 0.749631| 113.667760 113.667760|
| 31| 114.358568 114.358568| -0.921529 -0.921529| 0.749631 0.749631| 113.667760 113.667760|
| 32| 128.258489 128.258489| 0.335315 0.335315| 0.601982 0.601982| 128.460342 128.460342|
| 33| 142.550218 142.550218| -2.067982 -2.067982| 0.452321 0.452321| 141.614826 141.614826|
| 34| 142.550218 142.550218| -2.067982 -2.067982| 0.452321 0.452321| 141.614826 141.614826|
| 35| 144.593882 144.593882| -0.962973 -0.962973| 0.773630 0.773630| 143.848897 143.848897|
| 36| 155.724856 155.724856| -0.448723 -0.448723| 0.916026 0.916026| 155.313813 155.313813|
| 37| 155.724856 155.724856| -0.448723 -0.448723| 0.916026 0.916026| 155.313813 155.313813|
| 38| 180.387613 180.387613| -6.109208 -6.109208| 0.146812 0.146812| 179.490710 179.490710|
| 39| 180.387613 180.387613| -6.109208 -6.109208| 0.146812 0.146812| 179.490710 179.490710|
| 40| 189.611455 189.611455| -3.810749 -3.810749| 0.117603 0.117603| 189.163302 189.163302|
| 41| 189.611455 189.611455| -3.810749 -3.810749| 0.117603 0.117603| 189.163302 189.163302|
| 42| 196.528020 196.528020| -0.640209 -0.640209| 0.613203 0.613203| 196.135441 196.135441|
| 43| 196.528020 196.528020| -0.640209 -0.640209| 0.613203 0.613203| 196.135441 196.135441|
| 44| 199.165443 199.165443| 6.182938 6.182938| 0.038291 0.038291| 199.402191 199.402191|
| 45| 199.505459 199.505459| -1.570976 -1.570976| 0.906055 0.906055| 198.082068 198.082068|
| 46| 199.505459 199.505459| -1.570976 -1.570976| 0.906055 0.906055| 198.082068 198.082068|
| 47| 199.573493 199.573493| -0.410332 -0.410332| 0.870561 0.870561| 199.216274 199.216274|
| 48| 208.164338 208.164338| -0.288045 -0.288045| 0.760405 0.760405| 207.945307 207.945307|
| 49| 208.164338 208.164338| -0.288045 -0.288045| 0.760405 0.760405| 207.945307 207.945307|
| 50| 215.725373 215.725373| -3.631684 -3.631684| 0.714522 0.714522| 213.130454 213.130454|
| 51| 215.725373 215.725373| -3.631684 -3.631684| 0.714522 0.714522| 213.130454 213.130454|
| 52| 240.871100 240.871100| -1.906282 -1.906282| 0.797620 0.797620| 239.350611 239.350611|
| 53| 240.871100 240.871100| -1.906282 -1.906282| 0.797620 0.797620| 239.350611 239.350611|
| 54| 241.826828 241.826828| -2.022355 -2.022355| 0.666074 0.666074| 240.479790 240.479790|
| 55| 258.055980 258.055980| -4.146122 -4.146122| 0.196911 0.196911| 257.239561 257.239561|
| 56| 262.568224 262.568224| -0.313473 -0.313473| 0.660884 0.660884| 262.361055 262.361055|
| 57| 272.204377 272.204377| -1.388633 -1.388633| 0.541539 0.541539| 271.452378 271.452378|
| 58| 272.204377 272.204377| -1.388633 -1.388633| 0.541539 0.541539| 271.452378 271.452378|
| 59| 273.624647 273.624647| -0.573903 -0.573903| 0.716083 0.716083| 273.213685 273.213685|
| 60| 273.624647 273.624647| -0.573903 -0.573903| 0.716083 0.716083| 273.213685 273.213685|
| 61| 280.732626 280.732626| 1.874532 1.874532| 0.470337 0.470337| 281.614289 281.614289|
| 62| 280.732626 280.732626| 1.874532 1.874532| 0.470337 0.470337| 281.614289 281.614289|
| 63| 290.608092 290.608092| -4.472424 -4.472424| 0.340214 0.340214| 289.086510 289.086510|
| 64| 367.566000 367.566000| -3.557232 -3.557232| 0.588832 0.588832| 365.471387 365.471387|
| 65| 372.053415 372.053415| -0.109283 -0.109283| 0.850824 0.850824| 371.960434 371.960434|
| 66| 388.644285 388.644285| -1.020801 -1.020801| 0.308671 0.308671| 388.329193 388.329193|
| 67| 388.644285 388.644285| -1.020801 -1.020801| 0.308671 0.308671| 388.329193 388.329193|
| 68| 477.674479 477.674479| 5.585247 5.585247| 0.060819 0.060819| 478.014170 478.014170|
| 69| 737.433170 737.433170| -2.198223 -2.198223| 0.946354 0.946354| 735.352874 735.352874|
| 70| 832.582689 832.582689| -1.970809 -1.970809| 0.703317 0.703317| 831.196587 831.196587|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -17.753652 eV
UG0W0 LUMO energy: 4.100850 eV
UG0W0 HOMO-LUMO gap : 21.854502 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.174092 au
RPA@UG0W0 correlation energy: -0.057888 au
GM@UG0W0 total energy : -1.224682 au
GM@UG0W0 correlation energy: -0.108479 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.471826 | 12.839047 |
| 2 | 0.542660 | 14.766536 |
| 3 | 0.553905 | 15.072529 |
| 4 | 0.623148 | 16.956720 |
| 5 | 0.669191 | 18.209609 |
| 6 | 0.669191 | 18.209609 |
| 7 | 0.780893 | 21.249194 |
| 8 | 0.785778 | 21.382116 |
| 9 | 0.785778 | 21.382116 |
| 10 | 0.902461 | 24.557219 |
| 11 | 1.028122 | 27.976624 |
| 12 | 1.046904 | 28.487703 |
| 13 | 1.046904 | 28.487703 |
| 14 | 1.073915 | 29.222729 |
| 15 | 1.076536 | 29.294028 |
| 16 | 1.076536 | 29.294028 |
| 17 | 1.215242 | 33.068419 |
| 18 | 1.332197 | 36.250937 |
| 19 | 1.375879 | 37.439585 |
| 20 | 1.386155 | 37.719189 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 -0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -0.000001 0.000000 0.000000
3 -0.000000 0.000000 -1.027340 1.055428 0.389738
4 -0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 -0.000000 0.000000 0.000000 0.000000
6 -0.000000 0.000000 -0.000000 0.000000 0.000000
7 -0.000000 -0.000000 0.000000 0.000000 0.000000
8 1.116653 0.029740 0.000000 1.247797 0.653661
9 -0.029740 1.116653 0.000000 1.247797 0.653661
10 -0.000000 -0.000000 0.743902 0.553391 0.332943
11 -0.000000 0.000000 0.000000 0.000000 0.000000
12 -0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.000000 0.000000 0.000000 0.000000 0.000000
14 -0.000000 0.000000 0.000000 0.000000 0.000000
15 -0.000000 0.000000 -0.000000 0.000000 0.000000
16 -0.000000 -0.000000 -0.000000 0.000000 0.000000
17 -0.000000 0.000000 0.000000 0.000000 0.000000
18 -0.000000 -0.000000 0.000000 0.000000 0.000000
19 -0.000000 -0.000000 -0.000000 0.000000 0.000000
20 0.000000 -0.000000 -0.056971 0.003246 0.002999
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 12.839047 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.656102
1A -> 6A = -0.259891
1B -> 2B = -0.656102
1B -> 6B = 0.259891
-------------------------------------------------------------
Excitation n. 2: 14.766536 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = 0.698184
1B -> 3B = 0.698184
-------------------------------------------------------------
Excitation n. 3: 15.072529 eV f = 0.3897 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.703940
1B -> 2B = 0.703940
-------------------------------------------------------------
Excitation n. 4: 16.956720 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706948
1B -> 3B = -0.706948
-------------------------------------------------------------
Excitation n. 5: 18.209609 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 4A = -0.703387
1B -> 4B = -0.704157
-------------------------------------------------------------
Excitation n. 6: 18.209609 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.703387
1B -> 5B = -0.704157
-------------------------------------------------------------
Excitation n. 7: 21.249194 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.263645
1A -> 6A = 0.648343
1B -> 2B = -0.263645
1B -> 6B = -0.648343
-------------------------------------------------------------
Excitation n. 8: 21.382116 eV f = 0.6537 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = 0.704605
1B -> 4B = -0.706197
-------------------------------------------------------------
Excitation n. 9: 21.382116 eV f = 0.6537 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.704605
1B -> 5B = 0.706197
-------------------------------------------------------------
Excitation n. 10: 24.557219 eV f = 0.3329 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 6A = 0.704109
1B -> 6B = 0.704109
-------------------------------------------------------------
Excitation n. 11: 27.976624 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702430
1B -> 7B = 0.702430
-------------------------------------------------------------
Excitation n. 12: 28.487703 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.705111
1B -> 8B = -0.706020
-------------------------------------------------------------
Excitation n. 13: 28.487703 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.705111
1B -> 9B = 0.706020
-------------------------------------------------------------
Excitation n. 14: 29.222729 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.699659
1A -> 10A = -0.100210
1B -> 7B = 0.699659
1B -> 10B = -0.100210
-------------------------------------------------------------
Excitation n. 15: 29.294028 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.706667
1B -> 8B = -0.705091
-------------------------------------------------------------
Excitation n. 16: 29.294028 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = -0.706667
1B -> 9B = -0.705091
-------------------------------------------------------------
Excitation n. 17: 33.068419 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.699593
1B -> 10B = -0.699593
-------------------------------------------------------------
Excitation n. 18: 36.250937 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.100425
1A -> 10A = -0.699830
1B -> 7B = -0.100425
1B -> 10B = -0.699830
-------------------------------------------------------------
Excitation n. 19: 37.439585 eV f = 0.0000 <S**2> = 2.0000
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1A -> 11A = -0.705843
1B -> 11B = 0.705843
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Excitation n. 20: 37.719189 eV f = 0.0030 <S**2> = 0.0000
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1A -> 11A = -0.706798
1B -> 11B = -0.706798
Thomas-Reiche-Kuhn sum rule = 2.033003
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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 = -1.1162037767
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Total CPU time for G0W0 = 0.546 seconds
Total CPU time for QuAcK = 20.564 seconds