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sfBSE/output/H2/BSE/h2_bse_41.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.618771 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 4.7243153136
------------------
Nuclear repulsion energy = 0.2116708843
------------------
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 = 1.176 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8534883327 | -0.4307132548 | 1.000000 |
| 2 | -0.8929287611 | -0.4163749083 | 0.053831 |
| 3 | -0.9338241737 | -0.4649538171 | 0.067967 |
| 4 | -0.9759704887 | -0.5351147455 | 0.052003 |
| 5 | -0.9946543618 | -0.5818522303 | 0.026901 |
| 6 | -0.9994625911 | -0.6043210270 | 0.011838 |
| 7 | -1.0004544612 | -0.6143407161 | 0.004972 |
| 8 | -1.0006446129 | -0.6187634741 | 0.002086 |
| 9 | -1.0006802600 | -0.6207099983 | 0.000886 |
| 10 | -1.0006869025 | -0.6215638406 | 0.000379 |
| 11 | -1.0006881390 | -0.6219371169 | 0.000166 |
| 12 | -1.0006883692 | -0.6220998322 | 0.000073 |
| 13 | -1.0006884121 | -0.6221705998 | 0.000032 |
| 14 | -1.0006884201 | -0.6222013242 | 0.000014 |
| 15 | -1.0006884216 | -0.6222146460 | 0.000006 |
| 16 | -1.0006884219 | -0.6222204165 | 0.000003 |
| 17 | -1.0006884219 | -0.6222229143 | 0.000001 |
| 18 | -1.0006884219 | -0.6222239948 | 0.000000 |
| 19 | -1.0006884219 | -0.6222244621 | 0.000000 |
| 20 | -1.0006884219 | -0.6222246641 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4252791114 au
One-electron a energy: -0.7126395557 au
One-electron b energy: -0.7126395557 au
Kinetic energy: 0.9939506334 au
Kinetic a energy: 0.4969753167 au
Kinetic b energy: 0.4969753167 au
Potential energy: -2.4192297448 au
Potential a energy: -1.2096148724 au
Potential b energy: -1.2096148724 au
-------------------------------------------------
Two-electron energy: 0.2129198052 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2129198052 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8351444693 au
Hartree aa energy: 0.3111123321 au
Hartree ab energy: 0.2129198052 au
Hartree bb energy: 0.3111123321 au
Exchange energy: -0.6222246641 au
Exchange a energy: -0.3111123321 au
Exchange b energy: -0.3111123321 au
-------------------------------------------------
Electronic energy: -1.2123593062 au
Nuclear repulsion: 0.2116708843 au
UHF energy: -1.0006884219 au
-------------------------------------------------
UHF HOMO a energy: -13.598066 eV
UHF LUMO a energy: 1.405323 eV
UHF HOMOa-LUMOa gap: 15.003389 eV
-------------------------------------------------
UHF HOMO b energy: -13.598066 eV
UHF LUMO b energy: 1.405323 eV
UHF HOMOb-LUMOb gap : 15.003389 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.215783
<S**2> (exact) : 0.000000
<S**2> : 0.977423
-------------------------------------------------
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 -0.03254904 0.73502893 0.03734645 -0.00190899 -0.13696164
2 0.00306035 0.02152168 -0.01459789 -0.38018321 0.04614520
3 0.01066858 -0.77761940 0.05436062 3.10485430 -0.39414178
4 0.00446306 0.90342352 0.31316895 -2.01591283 0.18707564
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -0.00012751 0.00121419 0.04399590 0.07802484 0.35949623
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00091575 -0.00494950 -0.16811880 -0.28261995 -1.30690077
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00251827 0.00017607 0.12306660 0.16794659 0.76345683
14 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00017961 0.00872747 0.00062966 -0.02565093 0.00332235
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00008884 0.00855667 -0.00372604 -0.02568348 0.00288455
20 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00006441 0.07780196 -0.01681667 -0.33520415 0.04169462
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00126185 0.07830001 0.00701046 -0.33244272 0.05350300
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
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 0.00008605 0.00086192 0.02847638 0.05062641 0.23421223
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00004407 0.00197835 0.06503031 0.11317840 0.52357348
36 -1.00768362 -0.13370777 -0.09795627 -0.05377650 -0.08601059
37 0.00540960 0.00327137 -0.25913835 -0.00329710 -0.00310474
38 0.00630901 -0.05896194 2.69778717 -0.06503243 -0.11604031
39 0.00221586 -0.08369851 -2.15877813 0.39080847 0.11241357
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00060767 -0.00586404 -0.04872618 -0.08557223 -0.43755518
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 -0.00220378 0.01427523 0.17314060 0.31744135 1.57290290
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00151052 -0.01592766 -0.11668429 -0.22585231 -0.98763293
49 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00073490 0.00027764 -0.02404489 0.00178967 0.00083690
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00066595 0.00122645 -0.02404873 -0.00349239 0.00204516
55 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00060276 0.00710801 -0.28386738 -0.00782674 0.01225677
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00094060 0.00351178 -0.28158013 0.02304019 0.01485976
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
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 0.00037233 -0.00341790 -0.03137253 -0.05500542 -0.28379969
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00087845 -0.00755219 -0.07016343 -0.12509635 -0.63410027
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.14358429
2 0.00000000 0.00000000 0.00000000 0.00000000 0.08720346
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.68762859
4 0.00000000 0.00000000 0.00000000 0.00000000 0.70323490
5 -0.35545022 -0.00213034 -0.70510511 0.01348612 0.00000000
6 -0.00213034 0.35545022 0.01348612 0.70510511 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.66827048
8 1.29539194 0.00776373 2.56759344 -0.04910881 0.00000000
9 0.00776373 -1.29539194 -0.04910881 -2.56759344 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -2.43677582
11 -0.65965249 -0.00395352 -1.39956095 0.02676856 0.00000000
12 -0.00395352 0.65965249 0.02676856 1.39956095 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00304516 0.00001825 -0.00180776 0.00003458 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00198089
18 0.00001825 -0.00304516 0.00003458 0.00180776 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01037722
20 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.01476082 -0.00008847 0.00885833 -0.00016943 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.08069954
24 -0.00008847 0.01476082 -0.00016943 -0.00885833 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02762271
26 -0.51931052 -0.00311241 -1.02779213 0.01965796 0.00000000
27 -0.00139191 0.23224272 0.00879131 0.45964261 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
29 -0.23224272 -0.00139191 -0.45964261 0.00879131 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.23366869 -0.00140046 -0.45885908 0.00877632 0.00000000
32 -0.00311241 0.51931052 0.01965796 1.02779213 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.43230686
34 -0.00140046 0.23366869 0.00877632 0.45885908 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.21694993
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.11798765
38 0.00000000 0.00000000 0.00000000 0.00000000 0.83366562
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.72007144
40 -0.65379778 -0.00391844 0.31293004 -0.00598522 0.00000000
41 -0.00391844 0.65379778 -0.00598522 -0.31293004 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.53962098
43 2.36094091 0.01414993 -1.12686166 0.02155280 0.00000000
44 0.01414993 -2.36094091 0.02155280 1.12686166 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -1.94913606
46 -1.32511233 -0.00794185 0.69069641 -0.01321053 0.00000000
47 -0.00794185 1.32511233 -0.01321053 -0.69069641 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.24336623
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00149813 -0.00000898 -0.00379755 0.00007263 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00255874
53 -0.00000898 0.00149813 0.00007263 0.00379755 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01277581
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00753505 0.00004516 0.01920340 -0.00036729 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.10472018
59 0.00004516 -0.00753505 -0.00036729 -0.01920340 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03622233
61 -0.95169653 -0.00570384 0.45410922 -0.00868547 0.00000000
62 -0.00255084 0.42561163 -0.00388426 -0.20308382 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
64 -0.42561163 -0.00255084 0.20308382 -0.00388426 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.42635407 -0.00255529 0.20135336 -0.00385116 0.00000000
67 -0.00570384 0.95169653 -0.00868547 -0.45410922 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
69 -0.00255529 0.42635407 -0.00385116 -0.20135336 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.77577995
11 12 13 14 15
1 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
2 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
3 2.29556925 -6.25879292 0.00000000 0.00000000 -0.11746143
4 -0.06452918 0.64038842 0.00000000 0.00000000 0.31523846
5 0.00000000 0.00000000 -0.76555148 0.00396607 0.00000000
6 0.00000000 0.00000000 0.00396607 0.76555148 0.00000000
7 -0.16102621 -0.08086935 0.00000000 0.00000000 1.04483749
8 0.00000000 0.00000000 2.88868265 -0.01496531 0.00000000
9 0.00000000 0.00000000 -0.01496531 -2.88868265 0.00000000
10 0.58101890 0.29528482 0.00000000 0.00000000 -3.93267807
11 0.00000000 0.00000000 -0.46907829 0.00243014 0.00000000
12 0.00000000 0.00000000 0.00243014 0.46907829 0.00000000
13 -0.20497710 -0.07430719 0.00000000 0.00000000 0.95100378
14 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.02656688 -0.00013763 0.00000000
17 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
18 0.00000000 0.00000000 -0.00013763 -0.02656688 0.00000000
19 -0.03468901 0.05195249 0.00000000 0.00000000 0.03420199
20 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.17032458 0.00088240 0.00000000
23 -0.37827264 0.92034534 0.00000000 0.00000000 0.10700849
24 0.00000000 0.00000000 0.00088240 0.17032458 0.00000000
25 -0.26791608 0.97400848 0.00000000 0.00000000 -0.32026627
26 0.00000000 0.00000000 -1.13183341 0.00586365 0.00000000
27 0.00000000 0.00000000 0.00262231 0.50617129 0.00000000
28 -0.10810370 -0.05371655 0.00000000 0.00000000 0.68470830
29 0.00000000 0.00000000 -0.50617129 0.00262231 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.51053436 0.00264491 0.00000000
32 0.00000000 0.00000000 0.00586365 1.13183341 0.00000000
33 -0.10810370 -0.05371655 0.00000000 0.00000000 0.68470830
34 0.00000000 0.00000000 0.00264491 0.51053436 0.00000000
35 -0.23493357 -0.11727896 0.00000000 0.00000000 1.52736457
36 -2.63033661 -1.13673069 0.00000000 0.00000000 -0.05154455
37 -1.20076001 -0.55746391 0.00000000 0.00000000 -0.12728845
38 6.15299548 2.78865289 0.00000000 0.00000000 0.32291856
39 -0.62390241 -0.43764075 0.00000000 0.00000000 -0.33039967
40 0.00000000 0.00000000 -2.03852811 0.01056094 0.00000000
41 0.00000000 0.00000000 0.01056094 2.03852811 0.00000000
42 0.04891561 -0.16822342 0.00000000 0.00000000 1.96085558
43 0.00000000 0.00000000 7.73904924 -0.04009345 0.00000000
44 0.00000000 0.00000000 -0.04009345 -7.73904924 0.00000000
45 -0.17414125 0.60918397 0.00000000 0.00000000 -7.45313741
46 0.00000000 0.00000000 -1.45251747 0.00752501 0.00000000
47 0.00000000 0.00000000 0.00752501 1.45251747 0.00000000
48 0.06109217 -0.17736540 0.00000000 0.00000000 1.60949748
49 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.01236839 0.00006408 0.00000000
52 -0.05170894 -0.03085681 0.00000000 0.00000000 0.01838420
53 0.00000000 0.00000000 0.00006408 0.01236839 0.00000000
54 -0.05893560 -0.00859409 0.00000000 0.00000000 -0.03079193
55 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.08164499 -0.00042298 0.00000000
58 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
59 0.00000000 0.00000000 -0.00042298 -0.08164499 0.00000000
60 -0.85241298 -0.49766871 0.00000000 0.00000000 0.24272339
61 0.00000000 0.00000000 -3.01322964 0.01561055 0.00000000
62 0.00000000 0.00000000 0.00698125 1.34755726 0.00000000
63 0.03351449 -0.11303177 0.00000000 0.00000000 1.28973091
64 0.00000000 0.00000000 -1.34755726 0.00698125 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.34931892 0.00699037 0.00000000
67 0.00000000 0.00000000 0.01561055 3.01322964 0.00000000
68 0.03351449 -0.11303177 0.00000000 0.00000000 1.28973091
69 0.00000000 0.00000000 0.00699037 1.34931892 0.00000000
70 0.07226998 -0.24509751 0.00000000 0.00000000 2.88215269
16 17 18 19 20
1 0.00000000 0.00000000 0.21141972 -0.07780565 0.00000000
2 0.00000000 0.00000000 0.16351171 -0.13731866 0.00000000
3 0.00000000 0.00000000 -0.69447466 0.23143064 0.00000000
4 0.00000000 0.00000000 0.14979258 -0.03868901 0.00000000
5 2.04745346 0.02886675 0.00000000 0.00000000 -0.56049723
6 -0.02886675 2.04745346 0.00000000 0.00000000 0.01010559
7 0.00000000 0.00000000 1.58119343 1.11942037 0.00000000
8 -7.73325407 -0.10903002 0.00000000 0.00000000 2.13554289
9 0.10903002 -7.73325407 0.00000000 0.00000000 -0.03850318
10 0.00000000 0.00000000 -6.00800683 -4.23737980 0.00000000
11 1.44434191 0.02036357 0.00000000 0.00000000 -0.44277331
12 -0.02036357 1.44434191 0.00000000 0.00000000 0.00798307
13 0.00000000 0.00000000 1.08488277 0.84422167 0.00000000
14 0.00000000 0.00000000 0.02373399 -0.04800274 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00949565 0.00013388 0.00000000 0.00000000 -0.08326865
17 0.00000000 0.00000000 0.02373399 -0.04800274 0.00000000
18 -0.00013388 0.00949565 0.00000000 0.00000000 0.00150131
19 0.00000000 0.00000000 -0.03563805 0.10230453 0.00000000
20 0.00000000 0.00000000 -0.04685212 0.34126783 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.06425486 -0.00090592 0.00000000 0.00000000 0.57981787
23 0.00000000 0.00000000 -0.04685212 0.34126783 0.00000000
24 0.00090592 -0.06425486 0.00000000 0.00000000 -0.01045394
25 0.00000000 0.00000000 0.35877839 -0.67698522 0.00000000
26 3.02297993 0.04262055 0.00000000 0.00000000 -0.82308532
27 -0.01906049 1.35191772 0.00000000 0.00000000 0.00663664
28 0.00000000 0.00000000 1.03914631 0.74167229 0.00000000
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34 2.22941646 0.00000000 0.00000000 0.00000000 0.00000000
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36 0.00000000 -2.18487790 2.31262894 -57.23447698 -51.54779447
37 0.00000000 0.48876448 -0.48722591 27.75424577 24.88457185
38 0.00000000 1.39011199 -1.62308411 33.68546028 30.62479419
39 0.00000000 0.63582704 -0.48341614 16.15051886 14.34927994
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47 -0.17206860 0.00000000 0.00000000 0.00000000 0.00000000
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49 0.00000000 0.09078816 -0.07890941 -3.71129723 -3.31734732
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51 -0.00201815 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.09078816 -0.07890941 -3.71129723 -3.31734732
53 -0.02549197 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.11662194 -0.14858035 -3.68001988 -3.36620006
55 0.00000000 -0.12898746 0.14126380 -3.43410317 -3.19236212
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00187666 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.12898746 0.14126380 -3.43410317 -3.19236212
59 0.02370466 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.16853499 0.22705808 -3.50803434 -3.09060048
61 -0.08519348 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.48124951 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -1.77889432 -1.01297802 -0.09628729 0.05975947
64 -0.03809968 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.03888840 0.00000000 0.00000000 0.00000000 0.00000000
67 -1.07610663 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -1.77889432 -1.01297802 -0.09628729 0.05975947
69 -0.49121207 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -3.94723005 -2.30188234 -0.18094693 0.08840961
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00768362 -0.13370777 0.09795627 0.05377650 0.08601059
2 -0.00540960 0.00327137 0.25913835 0.00329710 0.00310474
3 -0.00630901 -0.05896194 -2.69778717 0.06503243 0.11604031
4 -0.00221586 -0.08369851 2.15877813 -0.39080847 -0.11241357
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00060767 0.00586404 -0.04872618 -0.08557223 -0.43755518
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00220378 -0.01427523 0.17314060 0.31744135 1.57290290
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12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00151052 0.01592766 -0.11668429 -0.22585231 -0.98763293
14 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00073490 0.00027764 0.02404489 -0.00178967 -0.00083690
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00066595 0.00122645 0.02404873 0.00349239 -0.00204516
20 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00060276 0.00710801 0.28386738 0.00782674 -0.01225677
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00094060 0.00351178 0.28158013 -0.02304019 -0.01485976
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
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 0.00037233 0.00341790 -0.03137253 -0.05500542 -0.28379969
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00087845 0.00755219 -0.07016343 -0.12509635 -0.63410027
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37 -0.00306035 0.02152168 0.01459789 0.38018321 -0.04614520
38 -0.01066858 -0.77761940 -0.05436062 -3.10485430 0.39414178
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52 0.00017961 0.00872747 -0.00062966 0.02565093 -0.00332235
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00008884 0.00855667 0.00372604 0.02568348 -0.00288455
55 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00006441 0.07780196 0.01681667 0.33520415 -0.04169462
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00126185 0.07830001 -0.00701046 0.33244272 -0.05350300
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00008605 -0.00086192 0.02847638 0.05062641 0.23421223
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00004407 -0.00197835 0.06503031 0.11317840 0.52357348
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.21694993
2 0.00000000 0.00000000 0.00000000 0.00000000 0.11798765
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4 0.00000000 0.00000000 0.00000000 0.00000000 0.72007144
5 0.65380078 -0.00338036 0.31296230 -0.00395345 0.00000000
6 0.00338036 0.65380078 -0.00395345 -0.31296230 0.00000000
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8 -2.36095175 0.01220688 -1.12697784 0.01423637 0.00000000
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11 1.32511842 -0.00685129 0.69076762 -0.00872601 0.00000000
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25 0.00000000 0.00000000 0.00000000 0.00000000 0.03622233
26 0.95170091 -0.00492060 0.45415604 -0.00573705 0.00000000
27 0.00220056 0.42561358 -0.00256569 -0.20310476 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
29 0.42561358 -0.00220056 0.20310476 -0.00256569 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.42635603 -0.00220440 0.20137412 -0.00254383 0.00000000
32 0.00492060 0.95170091 -0.00573705 -0.45415604 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.34796329
34 0.00220440 0.42635603 -0.00254383 -0.20137412 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08720346
38 0.00000000 0.00000000 0.00000000 0.00000000 0.68762859
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40 0.35545185 -0.00183780 -0.70517780 0.00890805 0.00000000
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43 -1.29539789 0.00669762 2.56785816 -0.03243806 0.00000000
44 -0.00669762 -1.29539789 -0.03243806 -2.56785816 0.00000000
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46 0.65965552 -0.00341063 -1.39970524 0.01768155 0.00000000
47 0.00341063 0.65965552 0.01768155 1.39970524 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.46066752
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00304517 -0.00001574 0.00180795 -0.00002284 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00198089
53 0.00001574 0.00304517 -0.00002284 -0.00180795 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.01037722
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.08069954
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01476089 0.00007632 -0.00885925 0.00011191 0.00000000
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59 -0.00007632 -0.01476089 0.00011191 0.00885925 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02762271
61 0.51931290 -0.00268501 -1.02789809 0.01298476 0.00000000
62 0.00120077 0.23224379 0.00580696 0.45969000 0.00000000
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69 0.00120815 0.23366976 0.00579706 0.45890639 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.96514316
11 12 13 14 15
1 -2.63033661 -1.13673069 0.00000000 0.00000000 -0.05154455
2 -1.20076001 -0.55746391 0.00000000 0.00000000 -0.12728845
3 6.15299548 2.78865289 0.00000000 0.00000000 0.32291856
4 -0.62390241 -0.43764075 0.00000000 0.00000000 -0.33039967
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8 0.00000000 0.00000000 7.73645187 0.20445797 0.00000000
9 0.00000000 0.00000000 -0.20445797 7.73645187 0.00000000
10 0.17414125 -0.60918397 0.00000000 0.00000000 7.45313741
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19 -0.05893560 -0.00859409 0.00000000 0.00000000 -0.03079193
20 -0.89351523 -0.35634302 0.00000000 0.00000000 -0.12215048
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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35 -0.07226998 0.24509751 0.00000000 0.00000000 -2.88215269
36 -1.08582986 2.75223615 0.00000000 0.00000000 -0.00536355
37 -0.43535291 1.22122161 0.00000000 0.00000000 0.10996914
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49 -0.01601500 0.06005161 0.00000000 0.00000000 -0.02351132
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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61 0.00000000 0.00000000 -1.13145355 -0.02990191 0.00000000
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69 0.00000000 0.00000000 0.01348781 -0.51036301 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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61 62 63 64 65
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2 -3.12846614 0.54506221 0.00000000 0.00000000 0.00000000
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52 -0.01046318 -0.51232778 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00222033 0.02532982 0.00053677
54 -0.11609062 -0.44423801 0.00000000 0.00000000 0.00000000
55 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
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58 0.02354644 0.81868111 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 -0.00203157 -0.02317637 -0.00047800
60 0.12296344 0.74437326 0.00000000 0.00000000 0.00000000
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62 0.00000000 0.00000000 -0.03747205 -0.42748561 0.13747283
63 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
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68 -0.50242547 -0.32925792 0.00000000 0.00000000 0.00000000
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70 -1.16927072 -0.70109240 0.00000000 0.00000000 0.00000000
66 67 68 69 70
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2 0.00000000 -0.48876448 -0.48722591 27.75424576 -24.88457187
3 0.00000000 -1.39011199 -1.62308411 33.68546027 -30.62479420
4 0.00000000 -0.63582704 -0.48341614 16.15051885 -14.34927995
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31 0.03032879 0.00000000 0.00000000 0.00000000 0.00000000
32 1.07742698 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -1.77889432 1.01297802 0.09628729 0.05975947
34 0.49181477 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -3.94723005 2.30188234 0.18094693 0.08840961
36 0.00000000 8.25675491 -1.10256033 -51.46126289 -57.31569169
37 0.00000000 -1.80290470 0.23507438 24.96592797 27.68150002
38 0.00000000 -5.51596991 0.81132133 30.25663925 34.01713417
39 0.00000000 -2.13951579 0.16674236 14.54235588 15.97811608
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49 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
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51 -0.00053677 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.34376333 0.02154961 -3.33941754 -3.69126726
53 -0.00870425 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.36650077 0.08724262 -3.30310829 -3.73657940
55 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00047800 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.54302972 -0.05864363 -3.07683975 -3.53752524
59 0.00775131 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.58532760 -0.12667442 -3.16115137 -3.44412864
61 -0.30739858 0.00000000 0.00000000 0.00000000 0.00000000
62 -2.22927337 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
64 -0.13747283 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.13765033 0.00000000 0.00000000 0.00000000 0.00000000
67 -4.98480681 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.86334235 2.15191928 -0.10207492 0.04929510
69 -2.23215188 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 1.90271944 4.83299913 -0.18926659 0.06887622
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49971973
2 0.05164466
3 0.25320899
4 0.35490563
5 0.44620410
6 0.45897406
7 0.45897406
8 0.56716448
9 0.56716448
10 0.75152393
11 1.10902601
12 1.23693167
13 1.81037192
14 1.81037192
15 1.86347502
16 1.89591465
17 1.89591465
18 1.93898916
19 2.04102522
20 2.06223059
21 2.06223059
22 2.06768229
23 2.06768229
24 2.11265858
25 2.11265858
26 2.15482829
27 2.15482829
28 2.48569405
29 3.08636970
30 3.15860318
31 4.43005782
32 4.43005782
33 4.49220218
34 4.49220218
35 4.53489088
36 4.58306459
37 6.05451024
38 6.05451024
39 6.05451407
40 6.05451407
41 6.05618019
42 6.05618019
43 6.06923422
44 6.08597635
45 6.08597635
46 6.08600910
47 6.08600910
48 6.08766922
49 6.08766922
50 6.11132874
51 8.08244791
52 8.11147725
53 8.11147725
54 8.12000252
55 8.12000252
56 8.16406998
57 8.16406998
58 8.18122209
59 8.18122209
60 8.36149774
61 9.64985175
62 9.69854295
63 9.70147418
64 9.70147418
65 9.74786797
66 9.74786797
67 9.76212966
68 9.80913041
69 22.53354137
70 22.64572287
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49971973
2 0.05164466
3 0.25320899
4 0.35490563
5 0.44620410
6 0.45897406
7 0.45897406
8 0.56716448
9 0.56716448
10 0.75152393
11 1.10902601
12 1.23693167
13 1.81037192
14 1.81037192
15 1.86347502
16 1.89591465
17 1.89591465
18 1.93898916
19 2.04102522
20 2.06223059
21 2.06223059
22 2.06768229
23 2.06768229
24 2.11265858
25 2.11265858
26 2.15482829
27 2.15482829
28 2.48569405
29 3.08636970
30 3.15860318
31 4.43005782
32 4.43005782
33 4.49220218
34 4.49220218
35 4.53489088
36 4.58306459
37 6.05451024
38 6.05451024
39 6.05451407
40 6.05451407
41 6.05618019
42 6.05618019
43 6.06923422
44 6.08597635
45 6.08597635
46 6.08600910
47 6.08600910
48 6.08766922
49 6.08766922
50 6.11132874
51 8.08244791
52 8.11147725
53 8.11147725
54 8.12000252
55 8.12000252
56 8.16406998
57 8.16406998
58 8.18122209
59 8.18122209
60 8.36149774
61 9.64985175
62 9.69854295
63 9.70147418
64 9.70147418
65 9.74786797
66 9.74786797
67 9.76212966
68 9.80913041
69 22.53354137
70 22.64572287
Total CPU time for UHF = 1.755 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.886 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 | 0.556127 | 15.132992 |
| 2 | 0.561019 | 15.266098 |
| 3 | 0.792906 | 21.576060 |
| 4 | 0.798751 | 21.735128 |
| 5 | 0.855710 | 23.285058 |
| 6 | 0.857582 | 23.336007 |
| 7 | 0.975467 | 26.543807 |
| 8 | 0.992259 | 27.000734 |
| 9 | 0.992259 | 27.000734 |
| 10 | 0.999230 | 27.190441 |
| 11 | 1.011566 | 27.526101 |
| 12 | 1.011566 | 27.526101 |
| 13 | 1.086324 | 29.560394 |
| 14 | 1.086324 | 29.560394 |
| 15 | 1.090085 | 29.662723 |
| 16 | 1.090085 | 29.662723 |
| 17 | 1.277539 | 34.763609 |
| 18 | 1.280726 | 34.850322 |
| 19 | 1.663655 | 45.270370 |
| 20 | 1.671025 | 45.470915 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -13.598066 -13.598066| 0.072966 0.072966| 0.960398 0.960398| -13.527990 -13.527990|
| 2| 1.405323 1.405323| -0.828255 -0.828255| 0.979253 0.979253| 0.594251 0.594251|
| 3| 6.890168 6.890168| -0.164314 -0.164314| 0.993491 0.993491| 6.726923 6.726923|
| 4| 9.657474 9.657474| -0.955983 -0.955983| 0.968479 0.968479| 8.731624 8.731624|
| 5| 12.141832 12.141832| -0.604701 -0.604701| 0.972889 0.972889| 11.553525 11.553525|
| 6| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277|
| 7| 12.489320 12.489320| -0.370822 -0.370822| 0.987115 0.987115| 12.123277 12.123277|
| 8| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344|
| 9| 15.433332 15.433332| -0.600294 -0.600294| 0.976168 0.976168| 14.847344 14.847344|
| 10| 20.450008 20.450008| -0.703933 -0.703933| 0.956958 0.956958| 19.776374 19.776374|
| 11| 30.178135 30.178135| -1.010249 -1.010249| 0.484613 0.484613| 29.688555 29.688555|
| 12| 33.658625 33.658625| -1.412705 -1.412705| 0.206131 0.206131| 33.367422 33.367422|
| 13| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381|
| 14| 49.262729 49.262729| -0.878325 -0.878325| 0.891866 0.891866| 48.479381 48.479381|
| 15| 50.707738 50.707738| -0.756198 -0.756198| 0.867165 0.867165| 50.051991 50.051991|
| 16| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864|
| 17| 51.590465 51.590465| -0.974020 -0.974020| 0.897929 0.897929| 50.715864 50.715864|
| 18| 52.762582 52.762582| -0.728756 -0.728756| 0.817436 0.817436| 52.166871 52.166871|
| 19| 55.539125 55.539125| 0.739962 0.739962| 0.157926 0.157926| 55.655985 55.655985|
| 20| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875|
| 21| 56.116153 56.116153| -0.564062 -0.564062| 0.913513 0.913513| 55.600875 55.600875|
| 22| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602|
| 23| 56.264501 56.264501| -0.611040 -0.611040| 0.950672 0.950672| 55.683602 55.683602|
| 24| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691|
| 25| 57.488368 57.488368| -0.711091 -0.711091| 0.945979 0.945979| 56.815691 56.815691|
| 26| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419|
| 27| 58.635864 58.635864| -0.754708 -0.754708| 0.877752 0.877752| 57.973419 57.973419|
| 28| 67.639180 67.639180| -3.287512 -3.287512| 0.169268 0.169268| 67.082708 67.082708|
| 29| 83.984397 83.984397| -0.019453 -0.019453| 0.557822 0.557822| 83.973546 83.973546|
| 30| 85.949971 85.949971| -0.025796 -0.025796| 0.283919 0.283919| 85.942646 85.942646|
| 31| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757|
| 32| 120.548013 120.548013| -0.633582 -0.633582| 0.742219 0.742219| 120.077757 120.077757|
| 33| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669|
| 34| 122.239048 122.239048| -0.780492 -0.780492| 0.806387 0.806387| 121.609669 121.609669|
| 35| 123.400666 123.400666| -0.534300 -0.534300| 0.845250 0.845250| 122.949049 122.949049|
| 36| 124.711540 124.711540| -0.698090 -0.698090| 0.748058 0.748058| 124.189328 124.189328|
| 37| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271|
| 38| 164.751615 164.751615| -0.842202 -0.842202| 0.955049 0.955049| 163.947271 163.947271|
| 39| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984|
| 40| 164.751719 164.751719| -0.845406 -0.845406| 0.955441 0.955441| 163.943984 163.943984|
| 41| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201|
| 42| 164.797057 164.797057| -0.825100 -0.825100| 0.952437 0.952437| 164.011201 164.011201|
| 43| 165.152275 165.152275| -0.807125 -0.807125| 0.949854 0.949854| 164.385624 164.385624|
| 44| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818|
| 45| 165.607852 165.607852| -0.880428 -0.880428| 0.952984 0.952984| 164.768818 164.768818|
| 46| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521|
| 47| 165.608743 165.608743| -0.883420 -0.883420| 0.953366 0.953366| 164.766521 164.766521|
| 48| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547|
| 49| 165.653917 165.653917| -0.873379 -0.873379| 0.892362 0.892362| 164.874547 164.874547|
| 50| 166.297725 166.297725| -0.874272 -0.874272| 0.927250 0.927250| 165.487056 165.487056|
| 51| 219.934610 219.934610| -1.920291 -1.920291| 0.887411 0.887411| 218.230522 218.230522|
| 52| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863|
| 53| 220.724539 220.724539| -2.169215 -2.169215| 0.837942 0.837942| 218.906863 218.906863|
| 54| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688|
| 55| 220.956523 220.956523| -2.288515 -2.288515| 0.865992 0.865992| 218.974688 218.974688|
| 56| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964|
| 57| 222.155660 222.155660| -2.382485 -2.382485| 0.859479 0.859479| 220.107964 220.107964|
| 58| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049|
| 59| 222.622392 222.622392| -2.373840 -2.373840| 0.837606 0.837606| 220.634049 220.634049|
| 60| 227.527943 227.527943| -3.737118 -3.737118| 0.543151 0.543151| 225.498123 225.498123|
| 61| 262.585841 262.585841| -2.676845 -2.676845| 0.631777 0.631777| 260.894673 260.894673|
| 62| 263.910796 263.910796| -2.551369 -2.551369| 0.746404 0.746404| 262.006444 262.006444|
| 63| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087|
| 64| 263.990559 263.990559| -1.791367 -1.791367| 0.905717 0.905717| 262.368087 262.368087|
| 65| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166|
| 66| 265.252998 265.252998| -1.873491 -1.873491| 0.859268 0.859268| 263.643166 263.643166|
| 67| 265.641078 265.641078| -2.240561 -2.240561| 0.758219 0.758219| 263.942243 263.942243|
| 68| 266.920034 266.920034| -1.929546 -1.929546| 0.897554 0.897554| 265.188162 265.188162|
| 69| 613.168893 613.168893| -1.013073 -1.013073| 0.964362 0.964362| 612.191924 612.191924|
| 70| 616.221507 616.221507| -1.152768 -1.152768| 0.952936 0.952936| 615.122994 615.122994|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.527990 eV
UG0W0 LUMO energy: 0.594251 eV
UG0W0 HOMO-LUMO gap : 14.122241 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.029571 au
RPA@UG0W0 correlation energy: -0.028883 au
GM@UG0W0 total energy : -1.055719 au
GM@UG0W0 correlation energy: -0.055031 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.312164 | 8.494407 |
| 2 | 0.317862 | 8.649461 |
| 3 | 0.477617 | 12.996632 |
| 4 | 0.487046 | 13.253195 |
| 5 | 0.591381 | 16.092284 |
| 6 | 0.591381 | 16.092284 |
| 7 | 0.602220 | 16.387229 |
| 8 | 0.611259 | 16.633204 |
| 9 | 0.611259 | 16.633204 |
| 10 | 0.627271 | 17.068920 |
| 11 | 0.632925 | 17.222774 |
| 12 | 0.633733 | 17.244763 |
| 13 | 0.826552 | 22.491620 |
| 14 | 0.826552 | 22.491620 |
| 15 | 0.829639 | 22.575627 |
| 16 | 0.829639 | 22.575627 |
| 17 | 0.957993 | 26.068326 |
| 18 | 0.964513 | 26.245748 |
| 19 | 1.237897 | 33.684887 |
| 20 | 1.241121 | 33.772611 |
-------------------------------------------------------------
---------------------------------------------------------------
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 0.803555 0.645700 0.136829
3 0.000000 -0.000000 -0.505796 0.255829 0.081459
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 -0.971405 0.943628 0.378848
8 1.337586 0.019580 -0.000000 1.789520 0.729240
9 0.019580 -1.337586 0.000000 1.789520 0.729240
10 -0.000000 0.000000 0.000000 0.000000 0.000000
11 0.000000 -0.000000 0.000000 0.000000 0.000000
12 -0.000000 0.000000 -0.157893 0.024930 0.010533
13 0.070042 -0.001133 0.000000 0.004907 0.002704
14 0.001133 0.070042 -0.000000 0.004907 0.002704
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 -0.268741 0.072222 0.046439
19 -0.000000 0.000000 0.011255 0.000127 0.000105
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.494407 eV f = 0.0000 <S**2> = 0.2006
-------------------------------------------------------------
1A -> 2A = -0.698790
1B -> 2B = 0.698790
-------------------------------------------------------------
Excitation n. 2: 8.649461 eV f = 0.1368 <S**2> = 0.1965
-------------------------------------------------------------
1A -> 2A = 0.698150
1B -> 2B = 0.698150
-------------------------------------------------------------
Excitation n. 3: 12.996632 eV f = 0.0815 <S**2> = 1.0228
-------------------------------------------------------------
1A -> 3A = -0.695890
1A -> 5A = -0.105149
1B -> 3B = 0.695890
1B -> 5B = 0.105149
-------------------------------------------------------------
Excitation n. 4: 13.253195 eV f = 0.0000 <S**2> = 1.0019
-------------------------------------------------------------
1A -> 3A = -0.702433
1B -> 3B = -0.702433
-------------------------------------------------------------
Excitation n. 5: 16.092284 eV f = 0.0000 <S**2> = 1.0574
-------------------------------------------------------------
1A -> 6A = 0.681935
1A -> 8A = -0.184959
1B -> 6B = -0.681944
1B -> 8B = -0.184966
-------------------------------------------------------------
Excitation n. 6: 16.092284 eV f = 0.0000 <S**2> = 1.0574
-------------------------------------------------------------
1A -> 7A = -0.681935
1A -> 9A = 0.184959
1B -> 7B = -0.681944
1B -> 9B = 0.184966
-------------------------------------------------------------
Excitation n. 7: 16.387229 eV f = 0.3788 <S**2> = 1.0764
-------------------------------------------------------------
1A -> 3A = 0.114774
1A -> 5A = -0.670831
1A -> 10A = 0.127440
1B -> 3B = -0.114774
1B -> 5B = 0.670831
1B -> 10B = -0.127440
-------------------------------------------------------------
Excitation n. 8: 16.633204 eV f = 0.7292 <S**2> = 0.9538
-------------------------------------------------------------
1A -> 6A = 0.674189
1A -> 8A = -0.211665
1B -> 6B = 0.674184
1B -> 8B = 0.211707
-------------------------------------------------------------
Excitation n. 9: 16.633204 eV f = 0.7292 <S**2> = 0.9538
-------------------------------------------------------------
1A -> 7A = 0.674189
1A -> 9A = -0.211665
1B -> 7B = -0.674184
1B -> 9B = 0.211707
-------------------------------------------------------------
Excitation n. 10: 17.068920 eV f = 0.0000 <S**2> = 0.8949
-------------------------------------------------------------
1A -> 4A = -0.296452
1A -> 5A = -0.623696
1A -> 10A = 0.109257
1B -> 4B = -0.296452
1B -> 5B = -0.623696
1B -> 10B = 0.109257
-------------------------------------------------------------
Excitation n. 11: 17.222774 eV f = 0.0000 <S**2> = 0.8361
-------------------------------------------------------------
1A -> 4A = -0.637459
1A -> 5A = 0.290466
1B -> 4B = -0.637459
1B -> 5B = 0.290466
-------------------------------------------------------------
Excitation n. 12: 17.244763 eV f = 0.0105 <S**2> = 0.8455
-------------------------------------------------------------
1A -> 4A = 0.695563
1A -> 5A = -0.105532
1B -> 4B = -0.695563
1B -> 5B = 0.105532
-------------------------------------------------------------
Excitation n. 13: 22.491620 eV f = 0.0027 <S**2> = 1.0458
-------------------------------------------------------------
1A -> 6A = -0.212245
1A -> 8A = -0.674249
1B -> 6B = -0.212249
1B -> 8B = 0.674247
-------------------------------------------------------------
Excitation n. 14: 22.491620 eV f = 0.0027 <S**2> = 1.0458
-------------------------------------------------------------
1A -> 7A = 0.212245
1A -> 9A = 0.674249
1B -> 7B = -0.212249
1B -> 9B = -0.674247
-------------------------------------------------------------
Excitation n. 15: 22.575627 eV f = 0.0000 <S**2> = 0.9430
-------------------------------------------------------------
1A -> 6A = -0.185177
1A -> 8A = -0.682074
1B -> 6B = 0.185183
1B -> 8B = -0.681979
-------------------------------------------------------------
Excitation n. 16: 22.575627 eV f = 0.0000 <S**2> = 0.9430
-------------------------------------------------------------
1A -> 7A = 0.185177
1A -> 9A = 0.682074
1B -> 7B = 0.185183
1B -> 9B = 0.681979
-------------------------------------------------------------
Excitation n. 17: 26.068326 eV f = 0.0000 <S**2> = 1.1192
-------------------------------------------------------------
1A -> 5A = 0.135019
1A -> 10A = 0.689435
1B -> 5B = 0.135019
1B -> 10B = 0.689435
-------------------------------------------------------------
Excitation n. 18: 26.245748 eV f = 0.0464 <S**2> = 0.8752
-------------------------------------------------------------
1A -> 5A = 0.134438
1A -> 10A = 0.690091
1B -> 5B = -0.134438
1B -> 10B = -0.690091
-------------------------------------------------------------
Excitation n. 19: 33.684887 eV f = 0.0001 <S**2> = 1.0507
-------------------------------------------------------------
1A -> 11A = 0.688707
1A -> 12A = 0.144462
1B -> 11B = 0.688707
1B -> 12B = 0.144462
-------------------------------------------------------------
Excitation n. 20: 33.772611 eV f = 0.0000 <S**2> = 0.9560
-------------------------------------------------------------
1A -> 11A = -0.684778
1A -> 12A = -0.162820
1B -> 11B = 0.684778
1B -> 12B = 0.162820
Thomas-Reiche-Kuhn sum rule = 2.118100
-------------------------------------------------------------------------------
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 = -1.0006884219
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.523 seconds
Total CPU time for QuAcK = 19.342 seconds
Reference in New Issue Copy Permalink