sfBSE/output/H2/BSE/h2_bse_9.out
2021-01-18 09:35:59 +01:00

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210 significant shell pairs computed in 0.000099 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.600586 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 1.7007535129
------------------
Nuclear repulsion energy = 0.5879746785
------------------
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 = 1.179 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0633204887 | -0.7176225032 | 1.000000 |
| 2 | -1.1151135657 | -0.6301429123 | 0.024946 |
| 3 | -1.1176862751 | -0.6128668022 | 0.010861 |
| 4 | -1.1182648772 | -0.6089469474 | 0.007680 |
| 5 | -1.1185872904 | -0.6078083370 | 0.006071 |
| 6 | -1.1187907736 | -0.6073577720 | 0.004869 |
| 7 | -1.1189209075 | -0.6071292432 | 0.003902 |
| 8 | -1.1190043471 | -0.6069963501 | 0.003127 |
| 9 | -1.1190579062 | -0.6069142648 | 0.002506 |
| 10 | -1.1190923078 | -0.6068623146 | 0.002009 |
| 11 | -1.1191144135 | -0.6068291202 | 0.001611 |
| 12 | -1.1191286219 | -0.6068078297 | 0.001291 |
| 13 | -1.1191377559 | -0.6067941537 | 0.001035 |
| 14 | -1.1191436284 | -0.6067853634 | 0.000830 |
| 15 | -1.1191474042 | -0.6067797119 | 0.000666 |
| 16 | -1.1191498321 | -0.6067760780 | 0.000534 |
| 17 | -1.1191513933 | -0.6067737414 | 0.000428 |
| 18 | -1.1191523972 | -0.6067722388 | 0.000343 |
| 19 | -1.1191530428 | -0.6067712726 | 0.000275 |
| 20 | -1.1191534579 | -0.6067706513 | 0.000221 |
| 21 | -1.1191537248 | -0.6067702518 | 0.000177 |
| 22 | -1.1191538965 | -0.6067699948 | 0.000142 |
| 23 | -1.1191540069 | -0.6067698296 | 0.000114 |
| 24 | -1.1191540779 | -0.6067697234 | 0.000091 |
| 25 | -1.1191541235 | -0.6067696550 | 0.000073 |
| 26 | -1.1191541529 | -0.6067696111 | 0.000059 |
| 27 | -1.1191541717 | -0.6067695829 | 0.000047 |
| 28 | -1.1191541839 | -0.6067695647 | 0.000038 |
| 29 | -1.1191541917 | -0.6067695530 | 0.000030 |
| 30 | -1.1191541967 | -0.6067695455 | 0.000024 |
| 31 | -1.1191541999 | -0.6067695407 | 0.000019 |
| 32 | -1.1191542020 | -0.6067695376 | 0.000016 |
| 33 | -1.1191542033 | -0.6067695356 | 0.000013 |
| 34 | -1.1191542042 | -0.6067695343 | 0.000010 |
| 35 | -1.1191542048 | -0.6067695335 | 0.000008 |
| 36 | -1.1191542051 | -0.6067695329 | 0.000006 |
| 37 | -1.1191542053 | -0.6067695326 | 0.000005 |
| 38 | -1.1191542055 | -0.6067695324 | 0.000004 |
| 39 | -1.1191542056 | -0.6067695322 | 0.000003 |
| 40 | -1.1191542056 | -0.6067695321 | 0.000003 |
| 41 | -1.1191542057 | -0.6067695321 | 0.000002 |
| 42 | -1.1191542057 | -0.6067695320 | 0.000002 |
| 43 | -1.1191542057 | -0.6067695320 | 0.000001 |
| 44 | -1.1191542057 | -0.6067695320 | 0.000001 |
| 45 | -1.1191542057 | -0.6067695320 | 0.000001 |
| 46 | -1.1191542057 | -0.6067695320 | 0.000001 |
| 47 | -1.1191542057 | -0.6067695320 | 0.000001 |
| 48 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 49 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 50 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 51 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 52 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 53 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 54 | -1.1191542058 | -0.6067695320 | 0.000000 |
| 55 | -1.1191542058 | -0.6067695320 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.3138984162 au
One-electron a energy: -1.1569492081 au
One-electron b energy: -1.1569492081 au
Kinetic energy: 0.9865344446 au
Kinetic a energy: 0.4932672223 au
Kinetic b energy: 0.4932672223 au
Potential energy: -3.3004328609 au
Potential a energy: -1.6502164304 au
Potential b energy: -1.6502164304 au
-------------------------------------------------
Two-electron energy: 0.6067695320 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.6067695320 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.2135390639 au
Hartree aa energy: 0.3033847660 au
Hartree ab energy: 0.6067695320 au
Hartree bb energy: 0.3033847660 au
Exchange energy: -0.6067695320 au
Exchange a energy: -0.3033847660 au
Exchange b energy: -0.3033847660 au
-------------------------------------------------
Electronic energy: -1.7071288843 au
Nuclear repulsion: 0.5879746785 au
UHF energy: -1.1191542058 au
-------------------------------------------------
UHF HOMO a energy: -14.971152 eV
UHF LUMO a energy: 3.376353 eV
UHF HOMOa-LUMOa gap: 18.347505 eV
-------------------------------------------------
UHF HOMO b energy: -14.971152 eV
UHF LUMO b energy: 3.376353 eV
UHF HOMOb-LUMOb gap : 18.347505 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 -0.76173398 0.44486186 -0.06706307 0.16562902 0.00000000
2 0.03309632 0.19094969 -0.19171871 -0.66469246 0.00000000
3 0.10821904 -0.58788415 1.62267316 1.81179794 0.00000000
4 0.10673764 2.14929710 -1.11370991 -2.85948477 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.45964075
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208116
7 -0.00459438 0.00084272 -0.01086057 -0.04302077 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269230
9 0.00000000 0.00000000 0.00000000 0.00000000 0.43630113
10 -0.00798823 0.05812462 0.07213885 -0.11949178 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.81966751
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770471
13 -0.02106410 0.13363558 -0.01932049 -0.72454285 0.00000000
14 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00218129
17 -0.00112818 0.00551939 -0.01399814 -0.01269077 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00057935
19 -0.00258893 0.01430173 -0.01463149 -0.04151952 0.00000000
20 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00045048
23 0.00030092 0.08148749 -0.19769657 -0.24694093 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00011965
25 -0.00365034 0.17385550 -0.18056831 -0.54309202 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.66975046
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955329
28 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.29952151
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.29948654
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788656
33 -0.00051361 0.00170701 -0.00844645 -0.02196094 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954400
35 -0.00180343 0.02574353 -0.02769186 -0.11899707 0.00000000
36 -0.76173509 -0.44486119 -0.06706308 -0.16562884 0.00000000
37 0.03309622 -0.19094966 -0.19171906 0.66469210 0.00000000
38 0.10821873 0.58788296 1.62267451 -1.81179636 0.00000000
39 0.10673744 -2.14929627 -1.11371324 2.85948403 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.45964090
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.12208120
42 0.00459436 0.00084266 0.01086059 -0.04302086 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.64269279
44 0.00000000 0.00000000 0.00000000 0.00000000 0.43630126
45 0.00798825 0.05812479 -0.07213876 -0.11949153 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.81966803
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.21770485
48 0.02106410 0.13363539 0.01932083 -0.72454316 0.00000000
49 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00218129
52 -0.00112818 -0.00551938 -0.01399815 0.01269075 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00057935
54 -0.00258893 -0.01430172 -0.01463151 0.04151951 0.00000000
55 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00045050
58 0.00030092 -0.08148737 -0.19769673 0.24694069 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00011965
60 -0.00365035 -0.17385538 -0.18056865 0.54309182 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.66975067
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.07955331
63 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.29952160
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.29948664
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.17788661
68 0.00051361 0.00170697 0.00844646 -0.02196099 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.07954403
70 0.00180342 0.02574345 0.02769193 -0.11899718 0.00000000
6 7 8 9 10
1 0.00000000 0.25078087 0.00000000 0.00000000 0.17152967
2 0.00000000 0.03157449 0.00000000 0.00000000 1.02518624
3 0.00000000 -1.18924390 0.00000000 0.00000000 11.85653018
4 0.00000000 0.41095101 0.00000000 0.00000000 0.85661258
5 -0.12208116 0.00000000 -0.16829406 0.63625453 0.00000000
6 -0.45964075 0.00000000 0.63625453 0.16829406 0.00000000
7 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
8 0.43630113 0.00000000 0.61740541 -2.33417029 0.00000000
9 1.64269230 0.00000000 -2.33417029 -0.61740541 0.00000000
10 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
11 -0.21770471 0.00000000 -0.47621375 1.80037941 0.00000000
12 -0.81966751 0.00000000 1.80037941 0.47621375 0.00000000
13 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
14 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00057935 0.00000000 0.00125385 -0.00474031 0.00000000
17 0.00000000 0.01328448 0.00000000 0.00000000 0.00703696
18 -0.00218129 0.00000000 -0.00474031 -0.00125385 0.00000000
19 0.00000000 -0.01828219 0.00000000 0.00000000 0.04569132
20 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00011965 0.00000000 -0.02119717 0.08013829 0.00000000
23 0.00000000 0.02951896 0.00000000 0.00000000 -0.13256216
24 -0.00045048 0.00000000 0.08013829 0.02119717 0.00000000
25 0.00000000 0.13938335 0.00000000 0.00000000 1.20489589
26 -0.17788656 0.00000000 -0.24204876 0.91509246 0.00000000
27 -0.29952151 0.00000000 0.40924179 0.10824750 0.00000000
28 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
29 -0.07955329 0.00000000 -0.10824750 0.40924179 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.07954400 0.00000000 -0.11530857 0.43593697 0.00000000
32 -0.66975046 0.00000000 0.91509246 0.24204876 0.00000000
33 0.00000000 0.40125437 0.00000000 0.00000000 0.10079858
34 -0.29948654 0.00000000 0.43593697 0.11530857 0.00000000
35 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
36 0.00000000 0.25078100 0.00000000 0.00000000 -0.17153214
37 0.00000000 0.03157443 0.00000000 0.00000000 -1.02518759
38 0.00000000 -1.18924244 0.00000000 0.00000000 -11.85652434
39 0.00000000 0.41095074 0.00000000 0.00000000 -0.85661301
40 -0.12208120 0.00000000 0.16829399 -0.63625429 0.00000000
41 -0.45964090 0.00000000 -0.63625429 -0.16829399 0.00000000
42 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
43 0.43630126 0.00000000 -0.61740517 2.33416941 0.00000000
44 1.64269279 0.00000000 2.33416941 0.61740517 0.00000000
45 0.00000000 2.27178397 0.00000000 0.00000000 0.10318737
46 -0.21770485 0.00000000 0.47621366 -1.80037907 0.00000000
47 -0.81966803 0.00000000 -1.80037907 -0.47621366 0.00000000
48 0.00000000 -1.49207858 0.00000000 0.00000000 7.00973161
49 0.00000000 0.01328448 0.00000000 0.00000000 -0.00703700
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00057935 0.00000000 0.00125385 -0.00474031 0.00000000
52 0.00000000 0.01328448 0.00000000 0.00000000 -0.00703700
53 0.00218129 0.00000000 -0.00474031 -0.00125385 0.00000000
54 0.00000000 -0.01828219 0.00000000 0.00000000 -0.04569140
55 0.00000000 0.02951890 0.00000000 0.00000000 0.13256115
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00011965 0.00000000 -0.02119717 0.08013827 0.00000000
58 0.00000000 0.02951890 0.00000000 0.00000000 0.13256115
59 0.00045050 0.00000000 0.08013827 0.02119717 0.00000000
60 0.00000000 0.13938332 0.00000000 0.00000000 -1.20489671
61 -0.17788661 0.00000000 0.24204867 -0.91509211 0.00000000
62 -0.29952160 0.00000000 -0.40924163 -0.10824746 0.00000000
63 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
64 -0.07955331 0.00000000 0.10824746 -0.40924163 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.07954403 0.00000000 0.11530853 -0.43593682 0.00000000
67 -0.66975067 0.00000000 -0.91509211 -0.24204867 0.00000000
68 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
69 -0.29948664 0.00000000 -0.43593682 -0.11530853 0.00000000
70 0.00000000 -0.92214232 0.00000000 0.00000000 0.45973013
11 12 13 14 15
1 1.84863962 1.96314778 0.00000000 0.00000000 0.00000000
2 0.93061057 1.83559232 0.00000000 0.00000000 0.00000000
3 -4.21976827 -8.84840026 0.00000000 0.00000000 0.00000000
4 0.28188554 1.39472798 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 -1.44045379 0.02182859 0.00000000
6 0.00000000 0.00000000 -0.02182859 -1.44045379 0.00000000
7 -0.19696268 0.00554380 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 5.42573084 -0.08222137 0.00000000
9 0.00000000 0.00000000 0.08222137 5.42573084 0.00000000
10 0.73182951 0.34851238 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 -0.97473409 0.01477109 0.00000000
12 0.00000000 0.00000000 -0.01477109 -0.97473409 0.00000000
13 -0.42043667 -1.39243092 0.00000000 0.00000000 0.00000000
14 0.03229412 0.02670301 0.00000000 0.00000000 0.08425969
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00031584
16 0.00000000 0.00000000 -0.00585092 0.00008866 0.00000000
17 0.03229412 0.02670301 0.00000000 0.00000000 -0.08425969
18 0.00000000 0.00000000 -0.00008866 -0.00585092 0.00000000
19 0.05329144 0.08787118 0.00000000 0.00000000 0.00000000
20 0.72034276 0.84090437 0.00000000 0.00000000 -0.56416466
21 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211470
22 0.00000000 0.00000000 0.03265630 -0.00049487 0.00000000
23 0.72034276 0.84090437 0.00000000 0.00000000 0.56416466
24 0.00000000 0.00000000 0.00049487 0.03265630 0.00000000
25 0.61828917 1.14973763 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 -2.13923585 0.03241792 0.00000000
27 0.00000000 0.00000000 -0.01449773 -0.95669536 0.00000000
28 -0.13492338 0.00725192 0.00000000 0.00000000 0.01680284
29 0.00000000 0.00000000 -0.95669536 0.01449773 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00006298
31 0.00000000 0.00000000 -0.95616756 0.01448974 0.00000000
32 0.00000000 0.00000000 -0.03241792 -2.13923585 0.00000000
33 -0.13492338 0.00725192 0.00000000 0.00000000 -0.01680284
34 0.00000000 0.00000000 -0.01448974 -0.95616756 0.00000000
35 -0.28168909 0.11679719 0.00000000 0.00000000 0.00000000
36 1.84864071 -1.96314635 0.00000000 0.00000000 0.00000000
37 0.93061042 -1.83559171 0.00000000 0.00000000 0.00000000
38 -4.21979136 8.84839736 0.00000000 0.00000000 0.00000000
39 0.28188566 -1.39472791 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 -1.44045419 0.02182860 0.00000000
41 0.00000000 0.00000000 -0.02182860 -1.44045419 0.00000000
42 0.19696293 0.00554403 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 5.42573242 -0.08222139 0.00000000
44 0.00000000 0.00000000 0.08222139 5.42573242 0.00000000
45 -0.73182958 0.34851147 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 -0.97473462 0.01477110 0.00000000
47 0.00000000 0.00000000 -0.01477110 -0.97473462 0.00000000
48 0.42044745 -1.39243051 0.00000000 0.00000000 0.00000000
49 0.03229412 -0.02670299 0.00000000 0.00000000 0.08425969
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00031584
51 0.00000000 0.00000000 0.00585092 -0.00008866 0.00000000
52 0.03229412 -0.02670299 0.00000000 0.00000000 -0.08425969
53 0.00000000 0.00000000 0.00008866 0.00585092 0.00000000
54 0.05329144 -0.08787113 0.00000000 0.00000000 0.00000000
55 0.72034350 -0.84090381 0.00000000 0.00000000 -0.56416477
56 0.00000000 0.00000000 0.00000000 0.00000000 -0.00211470
57 0.00000000 0.00000000 -0.03265622 0.00049487 0.00000000
58 0.72034350 -0.84090381 0.00000000 0.00000000 0.56416477
59 0.00000000 0.00000000 -0.00049487 -0.03265622 0.00000000
60 0.61828823 -1.14973718 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 -2.13923644 0.03241793 0.00000000
62 0.00000000 0.00000000 -0.01449774 -0.95669562 0.00000000
63 0.13492351 0.00725207 0.00000000 0.00000000 -0.01680284
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57 -0.03627017 -0.06316946 0.00049291 0.00000000 0.81160693
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59 0.34149857 -0.00049291 -0.06316946 0.00000000 -0.44176380
60 0.00000000 0.00000000 0.00000000 -11.73887053 0.00000000
61 -0.45361699 3.35127219 -0.02615008 0.00000000 -0.13401820
62 1.91004511 0.01169467 1.49873448 0.00000000 0.03262294
63 0.00000000 0.00000000 0.00000000 -8.63707914 0.00000000
64 -0.20286369 1.49873448 -0.01169467 0.00000000 -0.05993476
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.16578494 1.55099623 -0.01210247 0.00000000 -1.38269376
67 4.27099070 0.02615008 3.35127219 0.00000000 0.07294712
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69 1.56093341 0.01210247 1.55099623 0.00000000 0.75261068
70 0.00000000 0.00000000 0.00000000 -16.94049196 0.00000000
66 67 68 69 70
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24 -0.81160693 0.00000000 0.00000000 0.00000000 0.00000000
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26 -0.07294714 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.05993477 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
29 -0.03262295 0.00000000 0.00000000 0.00000000 0.00000000
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31 -0.75261069 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.13401823 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.01178980 -0.99316052 0.31953443 1.06613308
34 -1.38269377 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.93095506 0.15652673 0.09276039 3.17688082
36 0.00000000 -0.04830474 -2.27992054 55.33622980 60.27138898
37 0.00000000 -1.63282908 -3.36022270 -26.62806679 -29.39140081
38 0.00000000 -0.48279774 -0.41093755 -31.93693749 -40.19623357
39 0.00000000 0.11334000 0.20271929 -15.76174424 -16.63577985
40 -0.00349783 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00642621 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.91559359 -0.81708152 -0.56688028 1.80219843
43 0.03202221 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05883109 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 1.13179101 8.79490457 0.97271791 -4.48543455
46 0.15113913 0.00000000 0.00000000 0.00000000 0.00000000
47 0.27767229 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47702505 1.99111793 0.01035734 2.47962278
49 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.49779201 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.14792147 -0.31520003 3.56494779 3.84511893
53 -0.91454178 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.15688487 -2.69102592 3.58844578 2.98984602
55 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.44176380 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.08950239 -0.66057817 3.18251201 3.99490269
59 -0.81160693 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.43188359 -4.21874348 2.88648610 2.91422367
61 0.07294712 0.00000000 0.00000000 0.00000000 0.00000000
62 0.05993476 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
64 0.03262294 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.75261068 0.00000000 0.00000000 0.00000000 0.00000000
67 0.13401820 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.01178968 -0.99316052 -0.31953442 1.06613308
69 1.38269376 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.93095481 0.15652673 -0.09276036 3.17688082
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.76173509 0.44486119 -0.06706308 -0.16562884 0.00000000
2 -0.03309622 0.19094966 -0.19171906 0.66469210 0.00000000
3 -0.10821873 -0.58788296 1.62267451 -1.81179636 0.00000000
4 -0.10673744 2.14929627 -1.11371324 2.85948403 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.47552677
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00691806
7 0.00459436 0.00084266 -0.01086059 0.04302086 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.69946671
9 0.00000000 0.00000000 0.00000000 0.00000000 -0.02472418
10 0.00798825 0.05812479 0.07213876 0.11949153 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.84799699
12 0.00000000 0.00000000 0.00000000 0.00000000 0.01233683
13 0.02106410 0.13363539 -0.01932083 0.72454316 0.00000000
14 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00225668
17 0.00112818 0.00551938 -0.01399815 0.01269075 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00003283
19 0.00258893 0.01430172 -0.01463151 0.04151951 0.00000000
20 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00046607
23 -0.00030092 0.08148737 -0.19769673 0.24694069 0.00000000
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25 0.00365035 0.17385538 -0.18056865 0.54309182 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289825
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
28 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.30983735
32 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
33 0.00051361 0.00170697 -0.00844646 0.02196099 0.00000000
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36 0.76173398 -0.44486186 -0.06706307 0.16562902 0.00000000
37 -0.03309632 -0.19094969 -0.19171871 -0.66469246 0.00000000
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48 -0.02106410 0.13363558 0.01932049 0.72454285 0.00000000
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00225668
52 0.00112818 -0.00551939 -0.01399814 -0.01269077 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003283
54 0.00258893 -0.01430173 -0.01463149 -0.04151952 0.00000000
55 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00046605
58 -0.00030092 -0.08148749 -0.19769657 -0.24694093 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000678
60 0.00365034 -0.17385550 -0.18056831 -0.54309202 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.69289804
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00450810
63 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.30987342
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.01008042
68 -0.00051361 0.00170701 0.00844645 0.02196094 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00450757
70 -0.00180343 0.02574353 0.02769186 0.11899707 0.00000000
6 7 8 9 10
1 0.00000000 -0.25078100 0.00000000 0.00000000 0.17153214
2 0.00000000 -0.03157443 0.00000000 0.00000000 1.02518759
3 0.00000000 1.18924244 0.00000000 0.00000000 11.85652434
4 0.00000000 -0.41095074 0.00000000 0.00000000 0.85661301
5 0.00691806 0.00000000 0.12492972 -0.64616945 0.00000000
6 0.47552677 0.00000000 -0.64616945 -0.12492972 0.00000000
7 0.00000000 -0.61030983 0.00000000 0.00000000 0.18547029
8 -0.02472418 0.00000000 -0.45831853 2.37054427 0.00000000
9 -1.69946671 0.00000000 2.37054427 0.45831853 0.00000000
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11 0.01233683 0.00000000 0.35350780 -1.82843553 0.00000000
12 0.84799699 0.00000000 -1.82843553 -0.35350780 0.00000000
13 0.00000000 -1.49207858 0.00000000 0.00000000 7.00973161
14 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
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16 0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
17 0.00000000 -0.01328448 0.00000000 0.00000000 0.00703700
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23 0.00000000 -0.02951890 0.00000000 0.00000000 -0.13256115
24 0.00046607 0.00000000 -0.08138712 -0.01573530 0.00000000
25 0.00000000 -0.13938332 0.00000000 0.00000000 1.20489671
26 0.01008042 0.00000000 0.17968005 -0.92935257 0.00000000
27 0.30987352 0.00000000 -0.41561911 -0.08035536 0.00000000
28 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
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31 0.00450757 0.00000000 0.08559701 -0.44273030 0.00000000
32 0.69289825 0.00000000 -0.92935257 -0.17968005 0.00000000
33 0.00000000 -0.40125437 0.00000000 0.00000000 0.10079834
34 0.30983735 0.00000000 -0.44273030 -0.08559701 0.00000000
35 0.00000000 -0.92214232 0.00000000 0.00000000 0.45973013
36 0.00000000 -0.25078087 0.00000000 0.00000000 -0.17152967
37 0.00000000 -0.03157449 0.00000000 0.00000000 -1.02518624
38 0.00000000 1.18924390 0.00000000 0.00000000 -11.85653018
39 0.00000000 -0.41095101 0.00000000 0.00000000 -0.85661258
40 0.00691806 0.00000000 -0.12492977 0.64616969 0.00000000
41 0.47552663 0.00000000 0.64616969 0.12492977 0.00000000
42 0.00000000 0.61030983 0.00000000 0.00000000 0.18547063
43 -0.02472417 0.00000000 0.45831870 -2.37054516 0.00000000
44 -1.69946620 0.00000000 -2.37054516 -0.45831870 0.00000000
45 0.00000000 -2.27178397 0.00000000 0.00000000 0.10318609
46 0.01233682 0.00000000 -0.35350786 1.82843587 0.00000000
47 0.84799644 0.00000000 1.82843587 0.35350786 0.00000000
48 0.00000000 1.49207805 0.00000000 0.00000000 7.00973239
49 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00003283 0.00000000 -0.00093077 0.00481418 0.00000000
52 0.00000000 -0.01328448 0.00000000 0.00000000 -0.00703696
53 -0.00225668 0.00000000 0.00481418 0.00093077 0.00000000
54 0.00000000 0.01828219 0.00000000 0.00000000 -0.04569132
55 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00000678 0.00000000 0.01573530 -0.08138714 0.00000000
58 0.00000000 -0.02951896 0.00000000 0.00000000 0.13256216
59 -0.00046605 0.00000000 -0.08138714 -0.01573530 0.00000000
60 0.00000000 -0.13938335 0.00000000 0.00000000 -1.20489589
61 0.01008042 0.00000000 -0.17968012 0.92935293 0.00000000
62 0.30987342 0.00000000 0.41561926 0.08035539 0.00000000
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67 0.69289804 0.00000000 0.92935293 0.17968012 0.00000000
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69 0.30983725 0.00000000 0.44273046 0.08559704 0.00000000
70 0.00000000 0.92214231 0.00000000 0.00000000 0.45973063
11 12 13 14 15
1 1.84864071 1.96314635 0.00000000 0.00000000 0.00000000
2 0.93061042 1.83559171 0.00000000 0.00000000 0.00000000
3 -4.21979136 -8.84839736 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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24 -0.79540756 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 1.43188359 4.21874348 2.88648610 -2.91422367
26 -0.07766023 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.05873848 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
29 -0.03473071 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.80123686 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.13134324 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.01178968 -0.99316052 0.31953442 1.06613308
34 -1.35509570 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 1.93095481 0.15652673 0.09276036 3.17688082
36 0.00000000 -0.04830476 -2.27992048 55.33622931 60.27138944
37 0.00000000 -1.63282922 -3.36022270 -26.62806656 -29.39140103
38 0.00000000 -0.48279769 -0.41093758 -31.93693716 -40.19623383
39 0.00000000 0.11334001 0.20271927 -15.76174410 -16.63577998
40 -0.00372383 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.00629794 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.91559347 -0.81708152 -0.56688030 1.80219843
43 0.03409113 0.00000000 0.00000000 0.00000000 0.00000000
44 0.05765679 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 1.13179164 8.79490456 0.97271797 -4.48543454
46 0.16090423 0.00000000 0.00000000 0.00000000 0.00000000
47 0.27213006 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47702507 1.99111793 0.01035732 2.47962278
49 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.52995436 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.14792147 -0.31520003 3.56494776 3.84511896
53 -0.89628787 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.15688487 -2.69102593 3.58844576 2.98984605
55 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.47030616 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.08950237 -0.66057817 3.18251197 3.99490271
59 -0.79540755 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 1.43188350 -4.21874347 2.88648607 2.91422369
61 0.07766025 0.00000000 0.00000000 0.00000000 0.00000000
62 0.05873850 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
64 0.03473072 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.80123687 0.00000000 0.00000000 0.00000000 0.00000000
67 0.13134327 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.01178980 -0.99316052 -0.31953443 1.06613308
69 1.35509572 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -1.93095506 0.15652673 -0.09276039 3.17688082
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.55017968
2 0.12407869
3 0.21905289
4 0.43811222
5 0.45014441
6 0.45014441
7 0.71953022
8 0.74140450
9 0.74140450
10 1.05018674
11 1.08240888
12 1.29650221
13 1.70509498
14 1.70509498
15 1.92297657
16 1.92297657
17 1.97777343
18 2.14652276
19 2.14652276
20 2.37725018
21 2.37725018
22 2.48515288
23 2.48515288
24 2.52061690
25 2.95138546
26 3.19163341
27 3.19163341
28 3.25006721
29 3.40213359
30 4.33245574
31 4.33245574
32 4.34877596
33 4.74760792
34 4.74760792
35 4.80779334
36 5.76188670
37 5.76188670
38 5.86863094
39 5.86863094
40 6.52035535
41 6.52035535
42 6.91300787
43 6.95821362
44 6.95821362
45 7.67350266
46 7.67350266
47 7.69607644
48 7.69607644
49 7.92475906
50 8.06428455
51 8.06428455
52 8.38663876
53 8.38663876
54 8.48338555
55 8.48338555
56 8.72019681
57 9.26278354
58 9.54984367
59 9.60403293
60 9.76477619
61 9.76477619
62 9.79944299
63 9.79944299
64 10.86553557
65 11.09804068
66 11.09804068
67 11.32331339
68 14.11358372
69 23.20203931
70 26.10051593
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.55017968
2 0.12407869
3 0.21905289
4 0.43811222
5 0.45014441
6 0.45014441
7 0.71953022
8 0.74140450
9 0.74140450
10 1.05018674
11 1.08240888
12 1.29650221
13 1.70509498
14 1.70509498
15 1.92297657
16 1.92297657
17 1.97777343
18 2.14652276
19 2.14652276
20 2.37725018
21 2.37725018
22 2.48515288
23 2.48515288
24 2.52061690
25 2.95138546
26 3.19163341
27 3.19163341
28 3.25006721
29 3.40213359
30 4.33245574
31 4.33245574
32 4.34877596
33 4.74760792
34 4.74760792
35 4.80779334
36 5.76188670
37 5.76188670
38 5.86863094
39 5.86863094
40 6.52035535
41 6.52035535
42 6.91300787
43 6.95821362
44 6.95821362
45 7.67350266
46 7.67350266
47 7.69607644
48 7.69607644
49 7.92475906
50 8.06428455
51 8.06428455
52 8.38663876
53 8.38663876
54 8.48338555
55 8.48338555
56 8.72019681
57 9.26278354
58 9.54984367
59 9.60403293
60 9.76477619
61 9.76477619
62 9.79944299
63 9.79944299
64 10.86553557
65 11.09804068
66 11.09804068
67 11.32331339
68 14.11358372
69 23.20203931
70 26.10051593
Total CPU time for UHF = 4.666 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.783 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 | 0.674258 | 18.347505 |
| 2 | 0.727233 | 19.789017 |
| 3 | 0.769233 | 20.931884 |
| 4 | 0.827227 | 22.509981 |
| 5 | 0.988292 | 26.892792 |
| 6 | 1.000324 | 27.220205 |
| 7 | 1.000324 | 27.220205 |
| 8 | 1.102175 | 29.991715 |
| 9 | 1.102175 | 29.991715 |
| 10 | 1.130943 | 30.774516 |
| 11 | 1.269710 | 34.550566 |
| 12 | 1.291584 | 35.145796 |
| 13 | 1.291584 | 35.145796 |
| 14 | 1.320164 | 35.923495 |
| 15 | 1.326193 | 36.087557 |
| 16 | 1.326193 | 36.087557 |
| 17 | 1.600366 | 43.548188 |
| 18 | 1.627497 | 44.286449 |
| 19 | 1.632589 | 44.424997 |
| 20 | 1.736918 | 47.263942 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -14.971152 -14.971152| -0.516349 -0.516349| 0.953053 0.953053| -15.463260 -15.463260|
| 2| 3.376353 3.376353| -0.309073 -0.309073| 0.988190 0.988190| 3.070931 3.070931|
| 3| 5.960733 5.960733| -0.270235 -0.270235| 0.992104 0.992104| 5.692632 5.692632|
| 4| 11.921641 11.921641| -0.780909 -0.780909| 0.971988 0.971988| 11.162607 11.162607|
| 5| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822|
| 6| 12.249053 12.249053| -0.610395 -0.610395| 0.983349 0.983349| 11.648822 11.648822|
| 7| 19.579414 19.579414| -1.042688 -1.042688| 0.901220 0.901220| 18.639724 18.639724|
| 8| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497|
| 9| 20.174644 20.174644| -0.733097 -0.733097| 0.968695 0.968695| 19.464497 19.464497|
| 10| 28.577037 28.577037| -0.686466 -0.686466| 0.948581 0.948581| 27.925868 27.925868|
| 11| 29.453846 29.453846| -0.675143 -0.675143| 0.600560 0.600560| 29.048382 29.048382|
| 12| 35.279622 35.279622| -0.442132 -0.442132| 0.263610 0.263610| 35.163072 35.163072|
| 13| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304|
| 14| 46.397998 46.397998| -1.515336 -1.515336| 0.820078 0.820078| 45.155304 45.155304|
| 15| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584|
| 16| 52.326858 52.326858| -0.856094 -0.856094| 0.888073 0.888073| 51.566584 51.566584|
| 17| 53.817956 53.817956| -1.657476 -1.657476| 0.527604 0.527604| 52.943466 52.943466|
| 18| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547|
| 19| 58.409859 58.409859| -2.043065 -2.043065| 0.373122 0.373122| 57.647547 57.647547|
| 20| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098|
| 21| 64.688272 64.688272| -0.958306 -0.958306| 0.558459 0.558459| 64.153098 64.153098|
| 22| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961|
| 23| 67.624454 67.624454| -1.700287 -1.700287| 0.853088 0.853088| 66.173961 66.173961|
| 24| 68.589480 68.589480| -2.161566 -2.161566| 0.764292 0.764292| 66.937413 66.937413|
| 25| 80.311289 80.311289| 0.634473 0.634473| 0.577793 0.577793| 80.677883 80.677883|
| 26| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590|
| 27| 86.848769 86.848769| -1.197674 -1.197674| 0.632208 0.632208| 86.091590 86.091590|
| 28| 88.438833 88.438833| 12.771488 12.771488| 0.022154 0.022154| 88.721775 88.721775|
| 29| 92.576770 92.576770| -2.065376 -2.065376| 0.344277 0.344277| 91.865708 91.865708|
| 30| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859|
| 31| 117.892126 117.892126| 0.434997 0.434997| 0.192492 0.192492| 117.975859 117.975859|
| 32| 118.336221 118.336221| -2.463425 -2.463425| 0.234215 0.234215| 117.759251 117.759251|
| 33| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780|
| 34| 129.188992 129.188992| -1.961147 -1.961147| 0.514603 0.514603| 128.179780 128.179780|
| 35| 130.826720 130.826720| -1.307930 -1.307930| 0.798806 0.798806| 129.781938 129.781938|
| 36| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677|
| 37| 156.788923 156.788923| -0.826928 -0.826928| 0.938710 0.938710| 156.012677 156.012677|
| 38| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136|
| 39| 159.693582 159.693582| -1.893656 -1.893656| 0.658750 0.658750| 158.446136 158.446136|
| 40| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749|
| 41| 177.427907 177.427907| 0.601852 0.601852| 0.237338 0.237338| 177.570749 177.570749|
| 42| 188.112526 188.112526| -0.514432 -0.514432| 0.943934 0.943934| 187.626936 187.626936|
| 43| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024|
| 44| 189.342637 189.342637| 5.472580 5.472580| 0.022181 0.022181| 189.464024 189.464024|
| 45| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688|
| 46| 208.806643 208.806643| -0.987860 -0.987860| 0.807761 0.807761| 208.008688 208.008688|
| 47| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480|
| 48| 209.420907 209.420907| -2.405644 -2.405644| 0.435404 0.435404| 208.373480 208.373480|
| 49| 215.643678 215.643678| -5.891523 -5.891523| 0.025926 0.025926| 215.490936 215.490936|
| 50| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186|
| 51| 219.440360 219.440360| -2.051700 -2.051700| 0.105363 0.105363| 219.224186 219.224186|
| 52| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352|
| 53| 228.212065 228.212065| -11.572714 -11.572714| 0.039205 0.039205| 227.758352 227.758352|
| 54| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218|
| 55| 230.844679 230.844679| -4.690722 -4.690722| 0.357186 0.357186| 229.169218 229.169218|
| 56| 237.288642 237.288642| -1.655558 -1.655558| 0.381366 0.381366| 236.657267 236.657267|
| 57| 252.053178 252.053178| -1.805513 -1.805513| 0.872786 0.872786| 250.477351 250.477351|
| 58| 259.864483 259.864483| -3.654758 -3.654758| 0.142524 0.142524| 259.343592 259.343592|
| 59| 261.339047 261.339047| -3.824914 -3.824914| 0.743331 0.743331| 258.495871 258.495871|
| 60| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313|
| 61| 265.713094 265.713094| 1.127591 1.127591| 0.079123 0.079123| 265.802313 265.802313|
| 62| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912|
| 63| 266.656426 266.656426| -2.737536 -2.737536| 0.469588 0.469588| 265.370912 265.370912|
| 64| 295.666283 295.666283| -1.860875 -1.860875| 0.082435 0.082435| 295.512881 295.512881|
| 65| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113|
| 66| 301.993069 301.993069| 0.177307 0.177307| 0.265327 0.265327| 302.040113 302.040113|
| 67| 308.123052 308.123052| 3.519623 3.519623| 0.188065 0.188065| 308.784971 308.784971|
| 68| 384.050175 384.050175| -2.662861 -2.662861| 0.105489 0.105489| 383.769272 383.769272|
| 69| 631.359648 631.359648| -1.114507 -1.114507| 0.957026 0.957026| 630.293036 630.293036|
| 70| 710.231214 710.231214| -0.928619 -0.928619| 0.836753 0.836753| 709.454189 709.454189|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -15.463260 eV
UG0W0 LUMO energy: 3.070931 eV
UG0W0 HOMO-LUMO gap : 18.534190 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.176783 au
RPA@UG0W0 correlation energy: -0.057629 au
GM@UG0W0 total energy : -1.226167 au
GM@UG0W0 correlation energy: -0.107013 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.318405 | 8.664235 |
| 2 | 0.457315 | 12.444179 |
| 3 | 0.482354 | 13.125508 |
| 4 | 0.564652 | 15.364959 |
| 5 | 0.586751 | 15.966304 |
| 6 | 0.586751 | 15.966304 |
| 7 | 0.635213 | 17.285029 |
| 8 | 0.708187 | 19.270758 |
| 9 | 0.708187 | 19.270758 |
| 10 | 0.757928 | 20.624284 |
| 11 | 0.890381 | 24.228512 |
| 12 | 0.923644 | 25.133646 |
| 13 | 0.923644 | 25.133646 |
| 14 | 0.945651 | 25.732479 |
| 15 | 0.962730 | 26.197223 |
| 16 | 0.962730 | 26.197223 |
| 17 | 1.230936 | 33.495488 |
| 18 | 1.256722 | 34.197155 |
| 19 | 1.286684 | 35.012462 |
| 20 | 1.337536 | 36.396206 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.382976 1.912623 0.583114
3 0.000000 0.000000 0.000001 0.000000 0.000000
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 0.230914 -1.238167 -0.000000 1.586379 0.748969
9 1.238167 0.230914 -0.000000 1.586379 0.748969
10 -0.000000 0.000000 -0.753133 0.567210 0.286603
11 -0.000000 -0.000000 -0.000001 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 0.029310 0.000859 0.000737
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.664235 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.646941
1A -> 4A = -0.281147
1B -> 2B = -0.646941
1B -> 4B = 0.281147
-------------------------------------------------------------
Excitation n. 2: 12.444179 eV f = 0.5831 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.706477
1B -> 2B = 0.706477
-------------------------------------------------------------
Excitation n. 3: 13.125508 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.700920
1B -> 3B = -0.700920
-------------------------------------------------------------
Excitation n. 4: 15.364959 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706991
1B -> 3B = -0.706991
-------------------------------------------------------------
Excitation n. 5: 15.966304 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.539874
1A -> 6A = -0.453723
1B -> 5B = 0.413664
1B -> 6B = 0.571148
-------------------------------------------------------------
Excitation n. 6: 15.966304 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.453723
1A -> 6A = -0.539874
1B -> 5B = -0.571148
1B -> 6B = 0.413664
-------------------------------------------------------------
Excitation n. 7: 17.285029 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.285300
1A -> 4A = 0.640458
1B -> 2B = -0.285300
1B -> 4B = -0.640458
-------------------------------------------------------------
Excitation n. 8: 19.270758 eV f = 0.7490 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.303722
1A -> 6A = -0.638528
1B -> 5B = -0.139731
1B -> 6B = -0.693138
-------------------------------------------------------------
Excitation n. 9: 19.270758 eV f = 0.7490 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.638528
1A -> 6A = 0.303722
1B -> 5B = -0.693138
1B -> 6B = 0.139731
-------------------------------------------------------------
Excitation n. 10: 20.624284 eV f = 0.2866 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.706969
1B -> 4B = -0.706969
-------------------------------------------------------------
Excitation n. 11: 24.228512 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.703202
1B -> 7B = 0.703202
-------------------------------------------------------------
Excitation n. 12: 25.133646 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.706063
1B -> 8B = -0.705140
-------------------------------------------------------------
Excitation n. 13: 25.133646 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 9A = -0.706063
1B -> 9B = 0.705140
-------------------------------------------------------------
Excitation n. 14: 25.732479 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.704731
1B -> 7B = 0.704731
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Excitation n. 15: 26.197223 eV f = 0.0000 <S**2> = 0.0000
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1A -> 8A = -0.681056
1A -> 9A = -0.189345
1B -> 8B = -0.692290
1B -> 9B = -0.142906
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Excitation n. 16: 26.197223 eV f = 0.0000 <S**2> = 0.0000
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1A -> 8A = -0.189345
1A -> 9A = 0.681056
1B -> 8B = -0.142906
1B -> 9B = 0.692290
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Excitation n. 17: 33.495488 eV f = 0.0000 <S**2> = 2.0000
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1A -> 11A = 0.701667
1B -> 11B = 0.701667
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Excitation n. 18: 34.197155 eV f = 0.0000 <S**2> = 2.0000
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1A -> 10A = 0.700810
1B -> 10B = 0.700810
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Excitation n. 19: 35.012462 eV f = 0.0007 <S**2> = 0.0000
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1A -> 10A = 0.705501
1B -> 10B = -0.705501
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Excitation n. 20: 36.396206 eV f = 0.0000 <S**2> = 0.0000
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1A -> 11A = -0.704840
1B -> 11B = 0.704840
Thomas-Reiche-Kuhn sum rule = 2.368392
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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 = -1.1191542058
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Total CPU time for G0W0 = 0.536 seconds
Total CPU time for QuAcK = 22.165 seconds