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sfBSE/output/H2/SF-BSE/h2_sf_bse_23.out

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H2 output
2021-01-19 14:09:55 +01:00
210 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.548801 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 2
Number of spin-down electron 0
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 3.0235618007
------------------
Nuclear repulsion energy = 0.3307357567
------------------
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 = 1.163 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9529324510 | -0.6828882991 | 1.000000 |
| 2 | -0.9687145122 | -0.6622593686 | 0.024585 |
| 3 | -0.9705598550 | -0.6544843475 | 0.008661 |
| 4 | -0.9708067630 | -0.6516396638 | 0.003171 |
| 5 | -0.9708449101 | -0.6506017142 | 0.001214 |
| 6 | -0.9708516418 | -0.6502213875 | 0.000516 |
| 7 | -0.9708529573 | -0.6500812194 | 0.000229 |
| 8 | -0.9708532321 | -0.6500292591 | 0.000103 |
| 9 | -0.9708532917 | -0.6500098922 | 0.000047 |
| 10 | -0.9708533050 | -0.6500026379 | 0.000021 |
| 11 | -0.9708533080 | -0.6499999084 | 0.000010 |
| 12 | -0.9708533086 | -0.6499988773 | 0.000005 |
| 13 | -0.9708533088 | -0.6499984864 | 0.000002 |
| 14 | -0.9708533088 | -0.6499983378 | 0.000001 |
| 15 | -0.9708533088 | -0.6499982811 | 0.000000 |
| 16 | -0.9708533088 | -0.6499982594 | 0.000000 |
| 17 | -0.9708533088 | -0.6499982511 | 0.000000 |
| 18 | -0.9708533088 | -0.6499982480 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5950334625 au
One-electron a energy: -1.5950334625 au
One-electron b energy: 0.0000000000 au
Kinetic energy: 1.0880574234 au
Kinetic a energy: 1.0880574234 au
Kinetic b energy: 0.0000000000 au
Potential energy: -2.6830908859 au
Potential a energy: -2.6830908859 au
Potential b energy: 0.0000000000 au
-------------------------------------------------
Two-electron energy: 0.2934443970 au
Two-electron aa energy: 0.2934443970 au
Two-electron ab energy: 0.0000000000 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9434426449 au
Hartree aa energy: 0.9434426449 au
Hartree ab energy: 0.0000000000 au
Hartree bb energy: 0.0000000000 au
Exchange energy: -0.6499982480 au
Exchange a energy: -0.6499982480 au
Exchange b energy: 0.0000000000 au
-------------------------------------------------
Electronic energy: -1.3015890655 au
Nuclear repulsion: 0.3307357567 au
UHF energy: -0.9708533088 au
-------------------------------------------------
UHF HOMO a energy: -10.986412 eV
UHF LUMO a energy: 6.120695 eV
UHF HOMOa-LUMOa gap: 17.107107 eV
-------------------------------------------------
UHF HOMO b energy: 0.000000 eV
UHF LUMO b energy: 0.063369 eV
UHF HOMOb-LUMOb gap : 0.000000 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.000000
<S**2> (exact) : 2.000000
<S**2> : 2.000000
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 -0.000001 0.000001
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.70428488 -0.76608137 0.09556962 -0.00445797 0.00000000
2 -0.00381372 -0.00071098 0.17402534 0.18693885 0.00000000
3 -0.02499815 -0.02328171 -1.78168735 -1.85193789 0.00000000
4 -0.07531426 -0.12597206 1.19166879 2.24769891 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.45723599
6 0.00000000 0.00000000 0.00000000 0.00000000 0.08483913
7 -0.00412316 0.00068135 -0.05698177 0.09512577 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.64433887
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.30510346
10 0.02235865 0.00673462 0.20558245 -0.35129193 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.90729957
12 0.00000000 0.00000000 0.00000000 0.00000000 0.16834744
13 0.00118431 0.01233648 -0.10799736 0.14347040 0.00000000
14 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00091801
17 0.00046461 -0.00055886 0.01684349 0.01453491 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00017033
19 0.00073586 -0.00025356 0.01551307 0.01698317 0.00000000
20 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00615331
23 0.00050473 -0.00141328 0.18733463 0.19094200 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00114173
25 0.00390934 0.00045649 0.19990946 0.17565024 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.66636504
27 0.00000000 0.00000000 0.00000000 0.00000000 0.05529464
28 -0.00342665 -0.00045958 -0.03397614 0.06366761 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.29800750
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.29592702
32 0.00000000 0.00000000 0.00000000 0.00000000 0.12364257
33 -0.00342665 -0.00045958 -0.03397614 0.06366761 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.05490861
35 -0.00675056 -0.00048505 -0.08338791 0.13746666 0.00000000
36 0.70428439 0.76608159 0.09556936 0.00445791 0.00000000
37 -0.00381374 0.00071099 0.17402507 -0.18693914 0.00000000
38 -0.02499823 0.02328139 -1.78168463 1.85194074 0.00000000
39 -0.07531398 0.12597244 1.19166536 -2.24770076 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.45723601
41 0.00000000 0.00000000 0.00000000 0.00000000 0.08483914
42 0.00412316 0.00068141 0.05698190 0.09512570 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.64433896
44 0.00000000 0.00000000 0.00000000 0.00000000 -0.30510347
45 -0.02235865 0.00673441 -0.20558293 -0.35129171 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.90729964
47 0.00000000 0.00000000 0.00000000 0.00000000 0.16834745
48 -0.00118424 0.01233668 0.10799753 0.14347027 0.00000000
49 0.00046461 0.00055886 0.01684347 -0.01453494 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00091801
52 0.00046461 0.00055886 0.01684347 -0.01453494 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00017033
54 0.00073586 0.00025357 0.01551304 -0.01698320 0.00000000
55 0.00050473 0.00141331 0.18733435 -0.19094231 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00615331
58 0.00050473 0.00141331 0.18733435 -0.19094231 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00114173
60 0.00390934 -0.00045647 0.19990920 -0.17565057 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.66636507
62 0.00000000 0.00000000 0.00000000 0.00000000 0.05529464
63 0.00342665 -0.00045954 0.03397622 0.06366758 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.29800752
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.29592704
67 0.00000000 0.00000000 0.00000000 0.00000000 0.12364257
68 0.00342665 -0.00045954 0.03397622 0.06366758 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.05490861
70 0.00675056 -0.00048497 0.08338809 0.13746657 0.00000000
6 7 8 9 10
1 0.00000000 0.00037601 0.00000000 0.00000000 -0.54215525
2 0.00000000 -0.06637727 0.00000000 0.00000000 0.02987649
3 0.00000000 0.76156175 0.00000000 0.00000000 0.04870706
4 0.00000000 -0.34519001 0.00000000 0.00000000 -1.05022666
5 0.08483913 0.00000000 0.53520121 0.17471227 0.00000000
6 0.45723599 0.00000000 0.17471227 -0.53520121 0.00000000
7 0.00000000 -0.47015965 0.00000000 0.00000000 -0.72954996
8 -0.30510346 0.00000000 -1.93880601 -0.63290814 0.00000000
9 -1.64433887 0.00000000 -0.63290814 1.93880601 0.00000000
10 0.00000000 1.70168148 0.00000000 0.00000000 2.67322687
11 0.16834744 0.00000000 1.19974246 0.39164659 0.00000000
12 0.90729957 0.00000000 0.39164659 -1.19974246 0.00000000
13 0.00000000 -0.97170467 0.00000000 0.00000000 -2.25804082
14 0.00000000 -0.00300754 0.00000000 0.00000000 -0.01387812
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00017033 0.00000000 0.00015382 0.00005021 0.00000000
17 0.00000000 -0.00300754 0.00000000 0.00000000 -0.01387812
18 0.00091801 0.00000000 0.00005021 -0.00015382 0.00000000
19 0.00000000 -0.00503646 0.00000000 0.00000000 -0.00389697
20 0.00000000 -0.07182484 0.00000000 0.00000000 -0.03396334
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00114173 0.00000000 0.00047721 0.00015578 0.00000000
23 0.00000000 -0.07182484 0.00000000 0.00000000 -0.03396334
24 -0.00615331 0.00000000 0.00015578 -0.00047721 0.00000000
25 0.00000000 -0.04828554 0.00000000 0.00000000 -0.10441807
26 0.12364257 0.00000000 0.77404872 0.25268219 0.00000000
27 0.29800750 0.00000000 0.11300291 -0.34616511 0.00000000
28 0.00000000 -0.29932862 0.00000000 0.00000000 -0.46651029
29 0.05529464 0.00000000 0.34616511 0.11300291 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.05490861 0.00000000 0.34957136 0.11411485 0.00000000
32 0.66636504 0.00000000 0.25268219 -0.77404872 0.00000000
33 0.00000000 -0.29932862 0.00000000 0.00000000 -0.46651029
34 0.29592702 0.00000000 0.11411485 -0.34957136 0.00000000
35 0.00000000 -0.69088381 0.00000000 0.00000000 -1.03834880
36 0.00000000 0.00037589 0.00000000 0.00000000 0.54215497
37 0.00000000 -0.06637723 0.00000000 0.00000000 -0.02987665
38 0.00000000 0.76156157 0.00000000 0.00000000 -0.04870624
39 0.00000000 -0.34518992 0.00000000 0.00000000 1.05022656
40 0.08483914 0.00000000 -0.53520118 -0.17471226 0.00000000
41 0.45723601 0.00000000 -0.17471226 0.53520118 0.00000000
42 0.00000000 0.47015963 0.00000000 0.00000000 -0.72954998
43 -0.30510347 0.00000000 1.93880589 0.63290810 0.00000000
44 -1.64433896 0.00000000 0.63290810 -1.93880589 0.00000000
45 0.00000000 -1.70168137 0.00000000 0.00000000 2.67322692
46 0.16834745 0.00000000 -1.19974240 -0.39164658 0.00000000
47 0.90729964 0.00000000 -0.39164658 1.19974240 0.00000000
48 0.00000000 0.97170464 0.00000000 0.00000000 -2.25804082
49 0.00000000 -0.00300754 0.00000000 0.00000000 0.01387811
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00017033 0.00000000 0.00015382 0.00005021 0.00000000
52 0.00000000 -0.00300754 0.00000000 0.00000000 0.01387811
53 -0.00091801 0.00000000 0.00005021 -0.00015382 0.00000000
54 0.00000000 -0.00503646 0.00000000 0.00000000 0.00389697
55 0.00000000 -0.07182482 0.00000000 0.00000000 0.03396322
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00114173 0.00000000 0.00047721 0.00015578 0.00000000
58 0.00000000 -0.07182482 0.00000000 0.00000000 0.03396322
59 0.00615331 0.00000000 0.00015578 -0.00047721 0.00000000
60 0.00000000 -0.04828552 0.00000000 0.00000000 0.10441794
61 0.12364257 0.00000000 -0.77404868 -0.25268217 0.00000000
62 0.29800752 0.00000000 -0.11300290 0.34616509 0.00000000
63 0.00000000 0.29932860 0.00000000 0.00000000 -0.46651030
64 0.05529464 0.00000000 -0.34616509 -0.11300290 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.05490861 0.00000000 -0.34957134 -0.11411484 0.00000000
67 0.66636507 0.00000000 -0.25268217 0.77404868 0.00000000
68 0.00000000 0.29932860 0.00000000 0.00000000 -0.46651030
69 0.29592704 0.00000000 -0.11411484 0.34957134 0.00000000
70 0.00000000 0.69088377 0.00000000 0.00000000 -1.03834882
11 12 13 14 15
1 2.02133689 1.88565650 -0.17799007 0.00000000 0.00000000
2 0.95497106 1.22212980 -0.06733402 0.00000000 0.00000000
3 -4.67106477 -5.84471351 0.27966043 0.00000000 0.00000000
4 0.37809856 0.68006997 0.00221620 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -1.37497768 0.07507212
6 0.00000000 0.00000000 0.00000000 0.07507212 1.37497768
7 -0.08902535 -0.19951718 -1.36599421 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 5.19663939 -0.28373022
9 0.00000000 0.00000000 0.00000000 -0.28373022 -5.19663939
10 0.35346199 0.76935203 5.25018121 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.98014909 0.05351495
12 0.00000000 0.00000000 0.00000000 0.05351495 0.98014909
13 -0.00640778 -1.08789764 -1.11731374 0.00000000 0.00000000
14 0.04400526 0.03245713 0.01331931 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.04720571 0.00257737
17 0.04400526 0.03245713 0.01331931 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00257737 0.04720571
19 0.03863977 0.04864955 -0.00657321 0.00000000 0.00000000
20 0.66978028 0.79310152 -0.06750656 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.36148388 -0.01973658
23 0.66978028 0.79310152 -0.06750656 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.01973658 -0.36148388
25 0.76168622 0.66603441 0.20142556 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -2.03857370 0.11130366
27 0.00000000 0.00000000 0.00000000 0.04977651 0.91167787
28 -0.05200207 -0.11977586 -0.88448848 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.91167787 0.04977651
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.89408141 0.04881576
32 0.00000000 0.00000000 0.00000000 0.11130366 2.03857370
33 -0.05200207 -0.11977586 -0.88448848 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.04881576 0.89408141
35 -0.12642882 -0.28826796 -2.04329586 0.00000000 0.00000000
36 2.02133611 -1.88565756 -0.17799002 0.00000000 0.00000000
37 0.95497044 -1.22213027 -0.06733401 0.00000000 0.00000000
38 -4.67106181 5.84471582 0.27966036 0.00000000 0.00000000
39 0.37809833 -0.68007013 0.00221623 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.37497762 0.07507211
41 0.00000000 0.00000000 0.00000000 0.07507211 1.37497762
42 0.08902513 -0.19951719 1.36599414 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 5.19663915 -0.28373021
44 0.00000000 0.00000000 0.00000000 -0.28373021 -5.19663915
45 -0.35346116 0.76935209 -5.25018096 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.98014905 0.05351495
47 0.00000000 0.00000000 0.00000000 0.05351495 0.98014905
48 0.00640687 -1.08789761 1.11731369 0.00000000 0.00000000
49 0.04400524 -0.03245716 0.01331931 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.04720571 -0.00257737
52 0.04400524 -0.03245716 0.01331931 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00257737 -0.04720571
54 0.03863975 -0.04864957 -0.00657320 0.00000000 0.00000000
55 0.66977987 -0.79310184 -0.06750655 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.36148389 0.01973658
58 0.66977987 -0.79310184 -0.06750655 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.01973658 0.36148389
60 0.76168589 -0.66603478 0.20142559 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.03857360 0.11130365
62 0.00000000 0.00000000 0.00000000 0.04977651 0.91167783
63 0.05200193 -0.11977587 0.88448844 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.91167783 0.04977651
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.89408136 0.04881576
67 0.00000000 0.00000000 0.00000000 0.11130365 2.03857360
68 0.05200193 -0.11977587 0.88448844 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.04881576 0.89408136
70 0.12642850 -0.28826798 2.04329576 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 -1.61834273 0.20363585 0.79777000 -0.03128084 0.00000000
6 -0.20363585 -1.61834273 -0.03128084 -0.79777000 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 6.17115165 -0.77651519 -3.03968847 0.11918726 0.00000000
9 0.77651519 6.17115165 0.11918726 3.03968847 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -1.34040208 0.16866261 0.46343929 -0.01817162 0.00000000
12 -0.16866261 -1.34040208 -0.01817162 -0.46343929 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.09100122
15 0.00000000 0.00000000 0.00000000 0.00000000 -0.00022188
16 -0.00285155 0.00035881 -0.07880408 0.00308994 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.09100122
18 -0.00035881 -0.00285156 0.00308994 0.07880408 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.64450575
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00157146
22 0.00448218 -0.00056399 0.58012656 -0.02274697 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.64450575
24 0.00056399 0.00448218 -0.02274697 -0.58012656 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
26 -2.37772396 0.29918869 1.18242532 -0.04636331 0.00000000
27 -0.13380125 -1.06335048 -0.02073430 -0.52879668 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.00959986
29 -1.06335048 0.13380125 0.52879668 -0.02073430 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00002341
31 -1.07592031 0.13538291 0.53232948 -0.02087283 0.00000000
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36 -2.95104839 5.12961639 -7.87204021 -54.80696225 55.84142817
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63 -2.17408543 1.51772245 -0.35276153 -0.10537181 0.45302009
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -4.40506792 3.30229365 0.22298868 -0.23537582 0.74315612
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.00289935 -0.04657718 0.25305197 0.28227929 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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68 2.14425464 1.48533490 -0.36236250 -0.10547482 0.45321584
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 4.36677090 3.23402477 0.18543690 -0.23558398 0.74350357
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.60440147
2 -0.40374319
3 0.22493138
4 0.26557177
5 0.39849734
6 0.39849734
7 0.52485507
8 0.60177062
9 0.60177062
10 0.89487115
11 1.12155117
12 1.17619736
13 1.59930868
14 1.72988715
15 1.72988715
16 1.89488788
17 1.89488788
18 1.90674312
19 1.90674312
20 1.96403379
21 1.96403379
22 2.16597183
23 2.16597183
24 2.19675484
25 2.43115979
26 2.61176980
27 2.61176980
28 3.02150041
29 3.07329898
30 3.49912124
31 4.37838508
32 4.37838508
33 4.50551243
34 4.50551243
35 4.60903448
36 4.77792813
37 5.73533469
38 5.73533469
39 5.82806865
40 5.91029683
41 5.91029683
42 6.03559149
43 6.03559149
44 6.06549977
45 6.06549977
46 6.20066443
47 6.20066443
48 6.68719652
49 6.68719652
50 7.60021453
51 8.07142683
52 8.07142683
53 8.11660492
54 8.11660492
55 8.18802898
56 8.18802898
57 8.54200923
58 8.54200923
59 8.60793548
60 9.22788629
61 9.59631868
62 9.70377417
63 9.70377417
64 9.72971774
65 9.72971774
66 9.86340304
67 9.93075256
68 10.06578809
69 22.65724593
70 23.36916816
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 0.00232876
2 0.12563283
3 0.30945382
4 0.40436015
5 0.47048363
6 0.47048363
7 0.62215105
8 0.66777276
9 0.66777276
10 0.95651505
11 1.21699945
12 1.26040948
13 1.68150260
14 1.79067230
15 1.79067230
16 1.96779704
17 1.96779704
18 1.96822054
19 1.96822054
20 2.01051103
21 2.01051103
22 2.21169640
23 2.21169640
24 2.27286058
25 2.48344921
26 2.65515135
27 2.65515135
28 3.10185123
29 3.13862732
30 3.55461627
31 4.43090372
32 4.43090372
33 4.55432213
34 4.55432213
35 4.66032125
36 4.82010339
37 5.77049569
38 5.77049569
39 5.86413143
40 5.94449744
41 5.94449744
42 6.06857590
43 6.06857590
44 6.09833996
45 6.09833996
46 6.23331702
47 6.23331702
48 6.72050895
49 6.72050895
50 7.63908238
51 8.11804075
52 8.11804075
53 8.16325103
54 8.16325103
55 8.23384314
56 8.23384314
57 8.58493770
58 8.58493770
59 8.65243133
60 9.27195186
61 9.65665614
62 9.74919648
63 9.74919648
64 9.77465664
65 9.77465664
66 9.90881798
67 9.97949194
68 10.11784996
69 22.67050467
70 23.38255596
Total CPU time for UHF = 1.386 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.796 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 | 0.642065 | 17.471473 |
| 2 | 0.695270 | 18.919253 |
| 3 | 0.824125 | 22.425581 |
| 4 | 0.824125 | 22.425581 |
| 5 | 0.856962 | 23.319127 |
| 6 | 0.889969 | 24.217295 |
| 7 | 0.979112 | 26.642981 |
| 8 | 1.008263 | 27.436245 |
| 9 | 1.008263 | 27.436245 |
| 10 | 1.084137 | 29.500882 |
| 11 | 1.084137 | 29.500882 |
| 12 | 1.166696 | 31.747416 |
| 13 | 1.231891 | 33.521459 |
| 14 | 1.231891 | 33.521459 |
| 15 | 1.338838 | 36.431629 |
| 16 | 1.517222 | 41.285715 |
| 17 | 1.564331 | 42.567619 |
| 18 | 1.607781 | 43.749953 |
| 19 | 1.774804 | 48.294885 |
| 20 | 1.814461 | 49.373988 |
-------------------------------------------------------------
*** 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| -16.446602 0.063369| 0.279076 -1.058058| 0.953051 0.975736| -16.180628 -0.969017|
| 2| -10.986412 3.418643| -0.019269 -0.658459| 0.965202 0.984410| -11.005010 2.770450|
| 3| 6.120695 8.420667| -0.160402 -0.871070| 0.994211 0.972921| 5.961222 7.573185|
| 4| 7.226576 11.003200| -0.144657 -1.291757| 0.994173 0.958357| 7.082761 9.765237|
| 5| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006|
| 6| 10.843665 12.802512| -0.396757 -0.704368| 0.987042 0.976061| 10.452049 12.115006|
| 7| 14.282034 16.929592| -0.475829 -0.853631| 0.985264 0.966605| 13.813217 16.104468|
| 8| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456|
| 9| 16.375013 18.171022| -0.378696 -0.721868| 0.987385 0.958022| 16.001094 17.479456|
| 10| 24.350684 26.028100| -0.550938 -0.694931| 0.929622 0.421927| 23.838520 25.734890|
| 11| 30.518962 33.116242| -0.885678 -1.138713| 0.687705 0.647146| 29.909877 32.379328|
| 12| 32.005961 34.297489| -0.968601 -3.316787| 0.592312 0.163017| 31.432247 33.756797|
| 13| 43.519406 45.756016| -0.482297 -0.926270| 0.667293 0.313989| 43.197573 45.465178|
| 14| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694|
| 15| 47.072627 48.726675| -2.095083 -1.279850| 0.120743 0.280487| 46.819660 48.367694|
| 16| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148|
| 17| 51.562526 53.546485| -1.318126 -1.571961| 0.739824 0.703158| 50.587344 52.441148|
| 18| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081|
| 19| 51.885123 53.558009| -0.436423 -0.567228| 0.898914 0.888404| 51.492816 53.054081|
| 20| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661|
| 21| 53.444082 54.708792| -0.373792 -0.442757| 0.901905 0.883400| 53.106957 54.317661|
| 22| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073|
| 23| 58.939095 60.183324| -0.704106 -0.837612| 0.943988 0.931519| 58.274428 59.403073|
| 24| 59.776744 61.847687| -1.336701 -1.705468| 0.685295 0.528361| 58.860709 60.946583|
| 25| 66.155228 67.578095| -1.294222 -1.019797| 0.445074 0.431170| 65.579202 67.138389|
| 26| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711|
| 27| 71.069876 72.250348| -1.845984 -2.106965| 0.326399 0.213405| 70.467350 71.800711|
| 28| 82.219214 84.405671| 1.689842 1.467473| 0.253175 0.262998| 82.647040 84.791614|
| 29| 83.628725 85.406400| 0.806208 0.921666| 0.479951 0.374447| 84.015665 85.751514|
| 30| 95.215939 96.726035| -1.040062 -0.246707| 0.263567 0.317482| 94.941812 96.647710|
| 31| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112|
| 32| 119.141927 120.571032| -0.507146 -0.511527| 0.797851 0.650835| 118.737300 120.238112|
| 33| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646|
| 34| 122.601238 123.929417| -0.929363 -0.983431| 0.793742 0.866123| 121.863564 123.077646|
| 35| 125.418216 126.813801| -0.138068 -0.423243| 0.351625 0.258463| 125.369668 126.704408|
| 36| 130.014047 131.161694| -0.872696 -0.905646| 0.832080 0.850109| 129.287894 130.391795|
| 37| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212|
| 38| 156.066406 157.023186| -0.203350 -0.069661| 0.835218 0.717395| 155.896564 156.973212|
| 39| 158.589826 159.571144| -0.469893 -0.436906| 0.815533 0.830330| 158.206613 159.208368|
| 40| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821|
| 41| 160.827368 161.758014| -0.278818 -0.029114| 0.528212 0.281433| 160.680093 161.749821|
| 42| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263|
| 43| 164.236810 165.134361| -0.815998 -0.857051| 0.958096 0.955718| 163.455006 164.315263|
| 44| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796|
| 45| 165.050656 165.944283| -0.842396 -0.885332| 0.956528 0.953864| 164.244881 165.099796|
| 46| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238|
| 47| 168.728673 169.617196| -0.831575 -0.851261| 0.888422 0.842230| 167.989884 168.900238|
| 48| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347|
| 49| 181.967886 182.874363| -4.134149 -3.990565| 0.144720 0.162638| 181.369593 182.225347|
| 50| 206.812371 207.870020| -2.435569 -2.313332| 0.283164 0.324528| 206.122707 207.119279|
| 51| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854|
| 52| 219.634711 220.903141| -2.183823 -2.325767| 0.789912 0.751703| 217.909683 219.154854|
| 53| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802|
| 54| 220.864070 222.133375| -2.514717 -2.664660| 0.604554 0.558260| 219.343787 220.645802|
| 55| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161|
| 56| 222.807617 224.054284| -0.774718 -1.602474| 0.149516 0.285885| 222.691785 223.596161|
| 57| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723|
| 58| 232.439911 233.608054| -2.753291 -3.155915| 0.241733 0.155369| 231.774348 233.117723|
| 59| 234.233855 235.444649| -0.601092 -0.672905| 0.480598 0.491318| 233.944971 235.114038|
| 60| 251.103576 252.302661| -2.152229 -2.636558| 0.138433 0.203546| 250.805637 251.766001|
| 61| 261.129132 262.770998| -2.598432 -3.114031| 0.767653 0.356650| 259.134437 261.660378|
| 62| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594|
| 63| 264.053145 265.289149| -1.638980 -1.722824| 0.757011 0.772310| 262.812418 263.958594|
| 64| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817|
| 65| 264.759105 265.981955| -1.834629 -1.980238| 0.661207 0.500514| 263.546036 264.990817|
| 66| 268.396868 269.632671| -1.746396 -1.817817| 0.763679 0.764572| 267.063182 268.242819|
| 67| 270.229541 271.555807| -1.728705 -2.078921| 0.358907 0.507562| 269.609097 270.500627|
| 68| 273.904045 275.320721| -2.844326 -2.996747| 0.545456 0.485503| 272.352592 273.865790|
| 69| 616.535065 616.895854| -0.935147 -0.938303| 0.969412 0.969198| 615.628523 615.986452|
| 70| 635.907456 636.271756| -1.472895 -1.458346| 0.738658 0.616205| 634.819491 635.373116|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: 0.000000 eV
UG0W0 LUMO energy: -0.969017 eV
UG0W0 HOMO-LUMO gap : -0.969017 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.000765 au
RPA@UG0W0 correlation energy: -0.029911 au
GM@UG0W0 total energy : -1.027890 au
GM@UG0W0 correlation energy: -0.057037 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.057625 | -1.568053 |
| 2 | 0.025569 | 0.695766 |
| 3 | 0.261937 | 7.127674 |
| 4 | 0.350458 | 9.536449 |
| 5 | 0.394774 | 10.742337 |
| 6 | 0.431270 | 11.735465 |
| 7 | 0.492695 | 13.406925 |
| 8 | 0.492695 | 13.406925 |
| 9 | 0.596367 | 16.227977 |
| 10 | 0.612227 | 16.659554 |
| 11 | 0.612227 | 16.659554 |
| 12 | 0.639907 | 17.412756 |
| 13 | 0.664722 | 18.088015 |
| 14 | 0.778283 | 21.178150 |
| 15 | 0.778283 | 21.178150 |
| 16 | 0.811135 | 22.072109 |
| 17 | 0.913287 | 24.851796 |
| 18 | 0.913287 | 24.851796 |
| 19 | 1.039728 | 28.292438 |
| 20 | 1.181302 | 32.144852 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.568053 eV f = 0.0000 <S**2> = 0.0142
-------------------------------------------------------------
1A -> 2B = 0.240407
1A -> 4B = 0.190434
2A -> 1B = -0.912553
2A -> 3B = -0.257544
-------------------------------------------------------------
Excitation n. 2: 0.695766 eV f = 0.0000 <S**2> = 1.9963
-------------------------------------------------------------
1A -> 1B = -0.676257
1A -> 3B = -0.232153
2A -> 2B = 0.591270
2A -> 4B = 0.360045
-------------------------------------------------------------
Excitation n. 3: 7.127674 eV f = 0.0000 <S**2> = 0.1597
-------------------------------------------------------------
1A -> 1B = 0.637533
1A -> 3B = 0.167026
1A -> 7B = 0.108270
2A -> 2B = 0.738370
-------------------------------------------------------------
Excitation n. 4: 9.536449 eV f = 0.0000 <S**2> = 0.5018
-------------------------------------------------------------
1A -> 2B = -0.582310
1A -> 4B = -0.366907
2A -> 1B = -0.406822
2A -> 3B = 0.577567
2A -> 7B = -0.120317
-------------------------------------------------------------
Excitation n. 5: 10.742337 eV f = 0.0000 <S**2> = 0.6174
-------------------------------------------------------------
1A -> 2B = -0.660192
2A -> 3B = -0.719179
2A -> 7B = -0.201482
-------------------------------------------------------------
Excitation n. 6: 11.735465 eV f = 0.0000 <S**2> = 0.9282
-------------------------------------------------------------
1A -> 1B = -0.318113
1A -> 3B = 0.336981
2A -> 2B = 0.292133
2A -> 4B = -0.825507
-------------------------------------------------------------
Excitation n. 7: 13.406925 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.173516
2A -> 5B = 0.880954
2A -> 6B = -0.426040
-------------------------------------------------------------
Excitation n. 8: 13.406925 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 9B = 0.173516
2A -> 5B = -0.426040
2A -> 6B = -0.880954
-------------------------------------------------------------
Excitation n. 9: 16.227977 eV f = 0.0000 <S**2> = 0.9612
-------------------------------------------------------------
1A -> 1B = 0.184145
1A -> 3B = -0.879759
1A -> 7B = -0.126093
2A -> 2B = 0.107411
2A -> 4B = -0.397887
-------------------------------------------------------------
Excitation n. 10: 16.659554 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.190968
1A -> 6B = 0.748552
2A -> 8B = 0.125680
2A -> 9B = -0.617929
-------------------------------------------------------------
Excitation n. 11: 16.659554 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.748552
1A -> 6B = 0.190968
2A -> 8B = -0.617929
2A -> 9B = -0.125680
-------------------------------------------------------------
Excitation n. 12: 17.412756 eV f = 0.0000 <S**2> = 0.9974
-------------------------------------------------------------
1A -> 2B = -0.380043
1A -> 4B = 0.477693
2A -> 7B = 0.777195
-------------------------------------------------------------
Excitation n. 13: 18.088015 eV f = 0.0000 <S**2> = 0.8829
-------------------------------------------------------------
1A -> 2B = -0.149909
1A -> 4B = 0.755622
1A -> 10B = 0.141716
2A -> 3B = 0.253629
2A -> 7B = -0.562025
-------------------------------------------------------------
Excitation n. 14: 21.178150 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = 0.605028
1A -> 6B = -0.182850
2A -> 8B = 0.728510
2A -> 9B = -0.259855
-------------------------------------------------------------
Excitation n. 15: 21.178150 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 5B = -0.182850
1A -> 6B = -0.605028
2A -> 8B = -0.259855
2A -> 9B = -0.728510
-------------------------------------------------------------
Excitation n. 16: 22.072109 eV f = 0.0000 <S**2> = 0.9661
-------------------------------------------------------------
1A -> 3B = -0.129495
1A -> 7B = 0.921662
2A -> 10B = -0.337527
-------------------------------------------------------------
Excitation n. 17: 24.851796 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.874722
1A -> 9B = -0.435612
2A -> 5B = -0.174718
-------------------------------------------------------------
Excitation n. 18: 24.851796 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 8B = -0.435612
1A -> 9B = 0.874722
2A -> 6B = 0.174718
-------------------------------------------------------------
Excitation n. 19: 28.292438 eV f = 0.0000 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 7B = -0.331229
1A -> 11B = -0.112082
2A -> 10B = -0.926892
-------------------------------------------------------------
Excitation n. 20: 32.144852 eV f = 0.0000 <S**2> = 0.9975
-------------------------------------------------------------
1A -> 4B = -0.146550
1A -> 10B = 0.609396
1A -> 12B = 0.241156
2A -> 11B = 0.729918
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = 0.0000000000
Tr@BSE@UG0W0 correlation energy = 0.0000000000
Tr@BSE@UG0W0 total energy = -0.9708533088
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.468 seconds
Total CPU time for QuAcK = 17.814 seconds
Reference in New Issue Copy Permalink