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sfBSE/output/H2/BSE/h2_bse_62.out

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BSE output H2
2021-01-18 09:35:59 +01:00
207 significant shell pairs computed in 0.000096 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.853825 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 6.7085277454
------------------
Nuclear repulsion energy = 0.1490640030
------------------
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 = 0.805 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7888824869 | -0.3911760916 | 1.000000 |
| 2 | -0.8679709586 | -0.4145349926 | 0.091155 |
| 3 | -0.9658860238 | -0.5334110297 | 0.067592 |
| 4 | -0.9954774478 | -0.5926664824 | 0.022871 |
| 5 | -0.9993697021 | -0.6126176470 | 0.007660 |
| 6 | -0.9998433822 | -0.6200481400 | 0.003136 |
| 7 | -0.9999055918 | -0.6229631819 | 0.001266 |
| 8 | -0.9999143687 | -0.6241203070 | 0.000507 |
| 9 | -0.9999156648 | -0.6245800116 | 0.000203 |
| 10 | -0.9999158610 | -0.6247623929 | 0.000081 |
| 11 | -0.9999158911 | -0.6248346403 | 0.000032 |
| 12 | -0.9999158958 | -0.6248632244 | 0.000013 |
| 13 | -0.9999158965 | -0.6248745227 | 0.000005 |
| 14 | -0.9999158966 | -0.6248789855 | 0.000002 |
| 15 | -0.9999158966 | -0.6248807474 | 0.000001 |
| 16 | -0.9999158966 | -0.6248814427 | 0.000000 |
| 17 | -0.9999158966 | -0.6248817171 | 0.000000 |
| 18 | -0.9999158966 | -0.6248818253 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.2980856472 au
One-electron a energy: -0.6490428236 au
One-electron b energy: -0.6490428236 au
Kinetic energy: 0.9996134226 au
Kinetic a energy: 0.4998067113 au
Kinetic b energy: 0.4998067113 au
Potential energy: -2.2976990698 au
Potential a energy: -1.1488495349 au
Potential b energy: -1.1488495349 au
-------------------------------------------------
Two-electron energy: 0.1491057475 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1491057475 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7739875728 au
Hartree aa energy: 0.3124409127 au
Hartree ab energy: 0.1491057475 au
Hartree bb energy: 0.3124409127 au
Exchange energy: -0.6248818253 au
Exchange a energy: -0.3124409127 au
Exchange b energy: -0.3124409127 au
-------------------------------------------------
Electronic energy: -1.1489798996 au
Nuclear repulsion: 0.1490640030 au
UHF energy: -0.9999158966 au
-------------------------------------------------
UHF HOMO a energy: -13.603981 eV
UHF LUMO a energy: 1.253844 eV
UHF HOMOa-LUMOa gap: 14.857825 eV
-------------------------------------------------
UHF HOMO b energy: -13.603981 eV
UHF LUMO b energy: 1.253844 eV
UHF HOMOb-LUMOb gap : 14.857825 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235165
<S**2> (exact) : 0.000000
<S**2> : 0.998991
-------------------------------------------------
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 -1.01077663 0.04790648 0.05807068 0.06051486 0.02088034
2 0.00496053 -0.00538515 0.23470092 0.05744969 -0.00087417
3 0.00764737 0.10060827 -2.53411378 -0.49710783 -0.11974799
4 0.00268532 -0.06032190 1.97852474 0.41178069 0.05857763
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00001422 -0.01754840 -0.00669136 -0.17053441 -0.64357100
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00005308 0.06213502 0.02404368 0.61411237 2.32528050
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000356 -0.03808392 -0.01268784 -0.35068318 -1.27161893
14 -0.00072112 -0.00122521 0.02322969 0.00359685 0.00186146
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072112 -0.00122521 0.02322969 0.00359685 0.00186146
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00072099 -0.00112760 0.02323064 0.00425257 0.00272000
20 -0.00094795 -0.01060991 0.26766571 0.05361753 0.01606679
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094795 -0.01060991 0.26766571 0.05361753 0.01606679
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00095009 -0.01177766 0.26755000 0.04905900 0.01315160
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00001002 -0.01132749 -0.00438487 -0.11082744 -0.41975825
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 0.00001002 -0.01132749 -0.00438487 -0.11082744 -0.41975825
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00002202 -0.02531848 -0.00979291 -0.24781433 -0.93893234
36 -0.00473469 -0.72204999 -0.11834556 0.04555565 0.03293245
37 0.00017505 -0.02026655 0.00788453 -0.35212172 0.09735654
38 0.00322170 0.77452955 -0.04618634 2.88062851 -0.91487387
39 -0.00066215 -0.86878746 -0.08540851 -1.77489607 0.61033306
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -0.00004021 0.00018612 -0.05998307 0.01353691 0.45492122
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00036171 -0.00066237 0.21747376 -0.04951554 -1.65720020
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00009344 0.00076079 -0.11777306 0.01221382 0.79839207
49 -0.00002545 -0.00883591 0.00095000 -0.02431864 0.00753808
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00002545 -0.00883591 0.00095000 -0.02431864 0.00753808
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00006946 -0.00882498 0.00062866 -0.02401290 0.00972969
55 -0.00033452 -0.07838357 0.00641070 -0.31275987 0.10099521
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00033452 -0.07838357 0.00641070 -0.31275987 0.10099521
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00022241 -0.07844949 0.00902245 -0.31366435 0.09195771
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00003735 0.00010508 -0.03899781 0.00912715 0.29848957
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 -0.00003735 0.00010508 -0.03899781 0.00912715 0.29848957
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00008650 0.00023689 -0.08711468 0.02054392 0.66804598
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 0.05858435
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02147310
3 0.00000000 0.00000000 0.00000000 0.00000000 0.34787885
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.43745511
5 0.72623091 0.07088696 0.00946493 0.04325122 0.00000000
6 -0.07088696 0.72623091 0.04325122 -0.00946493 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.27606113
8 -2.62155984 -0.25588886 -0.03405400 -0.15561410 0.00000000
9 0.25588886 -2.62155984 -0.15561410 0.03405400 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.99144906
11 1.48653247 0.14509953 0.02296431 0.10493836 0.00000000
12 -0.14509953 1.48653247 0.10493836 -0.02296431 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.70485207
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00134423
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00001816 -0.00000177 0.00005484 0.00025062 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00134423
18 0.00000177 -0.00001816 0.00025062 -0.00005484 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456841
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.03198653
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00007499 0.00000732 -0.00023404 -0.00106947 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.03198653
24 -0.00000732 0.00007499 -0.00106947 0.00023404 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 -0.01737865
26 1.05692263 0.10316558 0.01360505 0.06217003 0.00000000
27 -0.04613705 0.47267017 0.02780328 -0.00608436 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 -0.17711291
29 0.47267017 0.04613705 0.00608436 0.02780328 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.47267535 0.04613755 0.00606996 0.02773744 0.00000000
32 -0.10316558 1.05692263 0.06217003 -0.01360505 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 -0.17711291
34 -0.04613755 0.47267535 0.02773744 -0.00606996 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 -0.39525363
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03528135
37 0.00000000 0.00000000 0.00000000 0.00000000 0.05425924
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.45730251
39 0.00000000 0.00000000 0.00000000 0.00000000 0.41572089
40 0.06814059 0.00665116 -0.16947545 -0.77443979 0.00000000
41 -0.00665116 0.06814059 -0.77443979 0.16947545 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.63564056
43 -0.24814967 -0.02422174 0.61727882 2.82073461 0.00000000
44 0.02422174 -0.24814967 2.82073461 -0.61727882 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 2.31493970
46 0.11903091 0.01161853 -0.33047978 -1.51016969 0.00000000
47 -0.01161853 0.11903091 -1.51016969 0.33047978 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -1.32083664
49 0.00000000 0.00000000 0.00000000 0.00000000 0.00208501
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00023190 0.00002264 0.00000358 0.00001634 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00208501
53 -0.00002264 0.00023190 0.00001634 -0.00000358 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00412477
55 0.00000000 0.00000000 0.00000000 0.00000000 0.04428983
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00094947 -0.00009268 -0.00001512 -0.00006908 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.04428983
59 0.00009268 -0.00094947 -0.00006908 0.00001512 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.03516074
61 0.10008535 0.00976927 -0.24720925 -1.12965431 0.00000000
62 -0.00436895 0.04475953 -0.50519677 0.11055534 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 -0.41311323
64 0.04475953 0.00436895 -0.11055534 -0.50519677 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.04482045 0.00437490 -0.11055452 -0.50519304 0.00000000
67 -0.00976927 0.10008535 -1.12965431 0.24720925 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 -0.41311323
69 -0.00437490 0.04482045 -0.50519304 0.11055452 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.92329163
11 12 13 14 15
1 -2.90689860 0.07120034 0.05009153 0.00000000 0.00000000
2 -1.32225924 -0.00514614 -0.00542537 0.00000000 0.00000000
3 6.83761055 -0.05617559 -0.10977164 0.00000000 0.00000000
4 -0.76551539 -0.11722841 0.02880356 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -2.23688728 -0.11605094
6 0.00000000 0.00000000 0.00000000 0.11605094 -2.23688728
7 0.02488314 -0.03081038 -1.89148699 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 8.49374092 0.44065993
9 0.00000000 0.00000000 0.00000000 -0.44065993 8.49374092
10 -0.09373917 0.10754035 7.17143287 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -1.62078535 -0.08408723
12 0.00000000 0.00000000 0.00000000 0.08408723 -1.62078535
13 -0.01282131 -0.10367372 -1.34521837 0.00000000 0.00000000
14 -0.06038632 0.00388995 0.00090795 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00015970 0.00000829
17 -0.06038632 0.00388995 0.00090795 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00000829 0.00015970
19 -0.06163855 -0.00013183 0.00581975 0.00000000 0.00000000
20 -0.97856769 0.00753390 0.02797637 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.00103055 -0.00005347
23 -0.97856769 0.00753390 0.02797637 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00005347 -0.00103055
25 -0.97198503 0.03211142 -0.00229078 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -3.30576003 -0.17150464
27 0.00000000 0.00000000 0.00000000 0.07669921 -1.47838083
28 0.01716838 -0.01986793 -1.25150000 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -1.47838083 -0.07669921
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -1.47839342 -0.07669986
32 0.00000000 0.00000000 0.00000000 0.17150464 -3.30576003
33 0.01716838 -0.01986793 -1.25150000 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.07669986 -1.47839342
35 0.03860038 -0.04413603 -2.79896187 0.00000000 0.00000000
36 0.01287136 3.00068989 0.10701194 0.00000000 0.00000000
37 0.04251807 1.29606649 0.04379837 0.00000000 0.00000000
38 -0.14419279 -6.74140793 -0.33876340 0.00000000 0.00000000
39 0.14996685 0.62264757 0.12801293 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -0.25213130 -0.01308071
41 0.00000000 0.00000000 0.00000000 0.01308071 -0.25213130
42 -0.05686725 0.02312323 1.22540375 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 0.94899825 0.04923455
44 0.00000000 0.00000000 0.00000000 -0.04923455 0.94899825
45 0.20560319 -0.08588551 -4.60827356 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -0.16632028 -0.00862879
47 0.00000000 0.00000000 0.00000000 0.00862879 -0.16632028
48 -0.14174380 -0.00842971 0.78653602 0.00000000 0.00000000
49 -0.00187646 0.06294974 -0.00012262 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.00130187 -0.00006754
52 -0.00187646 0.06294974 -0.00012262 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00006754 -0.00130187
54 0.00155156 0.06400158 0.01128402 0.00000000 0.00000000
55 0.01973514 1.00874619 0.06770400 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00798897 0.00041447
58 0.01973514 1.00874619 0.06770400 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.00041447 0.00798897
60 -0.00028437 1.00331602 -0.00149207 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -0.37346896 -0.01937577
62 0.00000000 0.00000000 0.00000000 0.00866511 -0.16702040
63 -0.03697677 0.01588568 0.81226521 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -0.16702040 -0.00866511
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -0.16713613 -0.00867111
67 0.00000000 0.00000000 0.00000000 0.01937577 -0.37346896
68 -0.03697677 0.01588568 0.81226521 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00867111 -0.16713613
70 -0.08244177 0.03569480 1.81740809 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09918566 0.00000000 0.00000000
2 0.00000000 0.00000000 0.08889012 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.42363583 0.00000000 0.00000000
4 0.00000000 0.00000000 0.20029794 0.00000000 0.00000000
5 -0.05740620 0.24020540 0.00000000 0.00000000 0.00000000
6 0.24020540 0.05740620 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.19544701 0.00000000 0.00000000
8 0.21890760 -0.91597752 0.00000000 0.00000000 0.00000000
9 -0.91597752 -0.21890760 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.57146467 0.00000000 0.00000000
11 -0.04381267 0.18332587 0.00000000 0.00000000 0.00000000
12 0.18332587 0.04381267 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.95903237 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01211199 -0.12726090 -0.00001858
15 0.00000000 0.00000000 0.00000000 -0.00002145 0.14694824
16 -0.00047512 0.00198804 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01211199 0.12726090 0.00001858
18 0.00198804 0.00047512 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.03056236 0.00000000 0.00000000
20 0.00000000 0.00000000 0.14534896 0.93425046 0.00013638
21 0.00000000 0.00000000 0.00000000 0.00015747 -1.07877951
22 0.00315090 -0.01318434 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.14534896 -0.93425046 -0.00013638
24 -0.01318434 -0.00315090 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.14909463 0.00000000 0.00000000
26 -0.08454685 0.35377032 0.00000000 0.00000000 0.00000000
27 0.15821090 0.03781050 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.78582853 -0.00000218 -0.00000000
29 -0.03781050 0.15821090 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000252
31 -0.03778201 0.15809169 0.00000000 0.00000000 0.00000000
32 0.35377032 0.08454685 0.00000000 0.00000000 0.00000000
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46 -0.08631003 -0.66018811 0.00000000 0.00000000 0.00000000
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51 -0.00001379 -0.00010549 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.07455499 -3.40382587 -3.61613836
53 0.00010549 -0.00001379 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.08830301 -3.41083218 -3.60656255
55 0.00000000 0.00000000 0.12679103 -3.17544825 -3.37836463
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57 0.00001103 0.00008433 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.12679103 -3.17544825 -3.37836463
59 -0.00008433 0.00001103 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.13854496 -3.16174977 -3.39619499
61 -0.65436429 -5.00525268 0.00000000 0.00000000 0.00000000
62 2.23841705 -0.29264061 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -2.00075723 -0.01010806 0.05094921
64 -0.29264061 -2.23841705 0.00000000 0.00000000 0.00000000
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66 -0.29264250 -2.23843149 0.00000000 0.00000000 0.00000000
67 5.00525268 -0.65436429 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -2.00075723 -0.01010806 0.05094921
69 2.23843149 -0.29264250 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.47583871 -0.02454596 0.11652868
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.00473469 -0.72204999 -0.11834556 -0.04555565 -0.03293245
2 -0.00017505 -0.02026655 0.00788453 0.35212172 -0.09735654
3 -0.00322170 0.77452955 -0.04618634 -2.88062851 0.91487387
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00002545 -0.00883591 0.00095000 0.02431864 -0.00753808
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00006946 -0.00882498 0.00062866 0.02401290 -0.00972969
20 0.00033452 -0.07838357 0.00641070 0.31275987 -0.10099521
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28 -0.00003735 -0.00010508 0.03899781 0.00912715 0.29848957
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35 0.00000000 0.00000000 0.00000000 0.00000000 -0.02203704
36 0.00000000 0.00000000 0.00000000 0.00000000 -0.03715988
37 0.00000000 0.00000000 0.00000000 0.00000000 0.01843888
38 0.00000000 0.00000000 0.00000000 0.00000000 0.00421599
39 0.00000000 0.00000000 0.00000000 0.00000000 0.02163364
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45 0.00000000 0.00000000 0.00000000 0.00000000 0.02946576
46 0.00000000 0.00000000 -0.00000450 0.00000877 0.00000000
47 0.00000000 0.00000000 -0.00000877 -0.00000450 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834863
49 -0.00745240 -1.05982187 -0.00000000 0.00000000 0.61127845
50 -1.22377689 0.00860529 -0.00000000 -0.00000000 0.00000000
51 -0.00000000 0.00000000 -0.55891043 1.08872409 0.00000000
52 0.00745240 1.05982187 0.00000000 -0.00000000 0.61127845
53 0.00000000 0.00000000 -1.08872409 -0.55891043 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -1.22410810
55 0.00363097 0.51636822 0.00000000 -0.00000000 -0.29749888
56 0.59625066 -0.00419268 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.00000000 0.27231361 -0.53045063 0.00000000
58 -0.00363097 -0.51636822 -0.00000000 0.00000000 -0.29749888
59 -0.00000000 0.00000000 0.53045063 0.27231361 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59788297
61 0.00000000 0.00000000 0.00000053 -0.00000104 0.00000000
62 0.00000000 0.00000000 0.00000046 0.00000024 0.00000000
63 0.00000001 0.00000199 0.00000000 0.00000000 -0.00459238
64 0.00000000 0.00000000 0.00000024 -0.00000046 0.00000000
65 0.00000230 -0.00000002 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000190 -0.00000370 0.00000000
67 0.00000000 0.00000000 0.00000104 0.00000053 0.00000000
68 -0.00000001 -0.00000199 0.00000000 0.00000000 -0.00459238
69 0.00000000 0.00000000 0.00000370 0.00000190 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01085144
56 57 58 59 60
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2 0.00000000 0.00000000 0.00000000 0.00000000 0.02277607
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00536090
4 0.00000000 0.00000000 0.00000000 0.00000000 0.02594614
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14 -0.00237690 1.05949779 -0.00000000 0.00000000 0.61095692
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16 -0.00000000 -0.00000000 0.40286290 1.15517097 0.00000000
17 0.00237690 -1.05949779 0.00000000 -0.00000000 0.61095692
18 -0.00000000 -0.00000000 -1.15517097 0.40286290 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22381608
20 0.00115279 -0.51385422 0.00000000 -0.00000000 -0.29573271
21 0.59334774 0.00133113 -0.00000000 0.00000000 0.00000000
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23 -0.00115279 0.51385422 -0.00000000 0.00000000 -0.29573271
24 0.00000000 0.00000000 0.56025577 -0.19538776 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59527745
26 0.00000000 0.00000000 0.00000010 0.00000030 0.00000000
27 0.00000000 0.00000000 -0.00000013 0.00000005 0.00000000
28 -0.00000000 0.00000220 0.00000000 0.00000000 0.00500672
29 0.00000000 0.00000000 0.00000005 0.00000013 0.00000000
30 -0.00000254 -0.00000001 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000151 0.00000433 0.00000000
32 0.00000000 0.00000000 -0.00000030 0.00000010 0.00000000
33 0.00000000 -0.00000220 0.00000000 0.00000000 0.00500672
34 0.00000000 0.00000000 -0.00000433 0.00000151 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01177192
36 0.00000000 0.00000000 0.00000000 0.00000000 0.20085412
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.09639391
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.03224131
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09794241
40 0.00000000 0.00000000 0.00087083 0.00249702 0.00000000
41 0.00000000 0.00000000 -0.00249702 0.00087083 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.02765276
43 0.00000000 0.00000000 -0.00180834 -0.00518523 0.00000000
44 0.00000000 0.00000000 0.00518523 -0.00180834 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.05971901
46 0.00000000 0.00000000 0.00049093 0.00140769 0.00000000
47 0.00000000 0.00000000 -0.00140769 0.00049093 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01631604
49 0.00000011 -0.00004870 0.00000000 0.00000000 -0.01294406
50 0.00005623 0.00000013 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00048789 0.00139898 0.00000000
52 -0.00000011 0.00004870 0.00000000 0.00000000 -0.01294406
53 0.00000000 0.00000000 -0.00139898 0.00048789 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.03156963
55 -0.00000005 0.00002432 0.00000000 0.00000000 0.00199025
56 -0.00002808 -0.00000006 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00024324 -0.00069747 0.00000000
58 0.00000005 -0.00002432 0.00000000 0.00000000 0.00199025
59 0.00000000 0.00000000 0.00069747 -0.00024324 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02030910
61 0.00000000 0.00000000 0.00055608 0.00159449 0.00000000
62 0.00000000 0.00000000 -0.00071308 0.00024868 0.00000000
63 0.00000000 -0.00000012 0.00000000 0.00000000 0.00841460
64 0.00000000 0.00000000 0.00024868 0.00071308 0.00000000
65 0.00000014 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00024945 0.00071528 0.00000000
67 0.00000000 0.00000000 -0.00159449 0.00055608 0.00000000
68 -0.00000000 0.00000012 0.00000000 0.00000000 0.00841460
69 0.00000000 0.00000000 -0.00071528 0.00024945 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.01905114
61 62 63 64 65
1 1.27116383 -1.19457071 0.00000000 -0.00000000 -14.66700546
2 -0.31353330 0.27989714 -0.00000000 0.00000000 3.30302257
3 -0.81346396 0.73198194 -0.00000000 0.00000000 9.69394758
4 -0.36812699 0.35641737 -0.00000000 0.00000000 3.87305480
5 0.00000000 0.00000000 -0.01623405 -0.10980886 0.00000000
6 0.00000000 0.00000000 0.10980886 -0.01623405 0.00000000
7 -0.01425530 -0.58844268 0.00000000 0.00000000 0.18211484
8 0.00000000 0.00000000 0.11298919 0.76427087 0.00000000
9 0.00000000 0.00000000 -0.76427087 0.11298919 0.00000000
10 0.01804133 4.17123630 0.00000000 0.00000000 -1.27565938
11 0.00000000 0.00000000 -0.00783230 -0.05297849 0.00000000
12 0.00000000 0.00000000 0.05297849 -0.00783230 0.00000000
13 -0.02713508 -0.27871629 0.00000000 0.00000000 0.08504161
14 -0.04621952 0.05415217 0.00000000 0.00000000 0.58374787
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00015830 -0.00107078 0.00000000
17 -0.04621952 0.05415217 0.00000000 0.00000000 0.58374787
18 0.00000000 0.00000000 0.00107078 -0.00015830 0.00000000
19 -0.02990093 0.04162441 0.00000000 0.00000000 0.58774566
20 0.08464154 -0.07373478 0.00000000 0.00000000 -0.95303470
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00012577 0.00085073 0.00000000
23 0.08464154 -0.07373478 0.00000000 0.00000000 -0.95303470
24 0.00000000 0.00000000 -0.00085073 0.00012577 0.00000000
25 0.06903182 -0.06357406 0.00000000 0.00000000 -0.95659983
26 0.00000000 0.00000000 -0.06400498 -0.43293643 0.00000000
27 0.00000000 0.00000000 0.19361506 -0.02862390 0.00000000
28 0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
29 0.00000000 0.00000000 -0.02862390 -0.19361506 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.02860248 -0.19347023 0.00000000
32 0.00000000 0.00000000 0.43293643 -0.06400498 0.00000000
33 0.00247108 -1.06145094 0.00000000 0.00000000 0.32402122
34 0.00000000 0.00000000 0.19347023 -0.02860248 0.00000000
35 0.00305693 -2.37172534 0.00000000 0.00000000 0.72394836
36 14.79262288 -0.98954760 0.00000000 0.00000000 1.06446532
37 -3.34117085 0.20975302 0.00000000 0.00000000 -0.21402478
38 -9.79417586 0.65640410 0.00000000 0.00000000 -0.72740824
39 -3.90725703 0.26752350 0.00000000 0.00000000 -0.25179036
40 0.00000000 0.00000000 -0.20028093 -1.35472139 0.00000000
41 0.00000000 0.00000000 1.35472139 -0.20028093 0.00000000
42 0.11243870 1.15965922 0.00000000 0.00000000 -0.02596947
43 0.00000000 0.00000000 1.32301816 8.94903487 0.00000000
44 0.00000000 0.00000000 -8.94903487 1.32301816 -0.00000000
45 -0.79070751 -7.74656277 0.00000000 0.00000000 0.10482691
46 0.00000000 0.00000000 -0.09792102 -0.66234814 0.00000000
47 0.00000000 0.00000000 0.66234814 -0.09792102 0.00000000
48 0.05359136 0.56344214 0.00000000 0.00000000 -0.03240395
49 -0.58644274 0.04664888 0.00000000 0.00000000 -0.04730924
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00001221 0.00008262 0.00000000
52 -0.58644274 0.04664888 0.00000000 0.00000000 -0.04730924
53 0.00000000 0.00000000 -0.00008262 0.00001221 0.00000000
54 -0.58786095 0.04219597 0.00000000 0.00000000 -0.06222326
55 0.97054761 -0.06767031 0.00000000 0.00000000 0.06770314
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00000982 -0.00006644 0.00000000
58 0.97054761 -0.06767031 0.00000000 0.00000000 0.06770314
59 0.00000000 0.00000000 0.00006644 -0.00000982 0.00000000
60 0.97163738 -0.06409049 0.00000000 0.00000000 0.08243284
61 0.00000000 0.00000000 -0.74177627 -5.01745321 0.00000000
62 0.00000000 0.00000000 2.24387329 -0.33173243 0.00000000
63 0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
64 0.00000000 0.00000000 -0.33173243 -2.24387329 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.33173074 -2.24386186 0.00000000
67 0.00000000 0.00000000 5.01745321 -0.74177627 0.00000000
68 0.20095876 1.94745656 0.00000000 0.00000000 -0.01985571
69 0.00000000 0.00000000 2.24386186 -0.33173074 0.00000000
70 0.44916824 4.35401382 0.00000000 0.00000000 -0.04674470
66 67 68 69 70
1 0.00000000 0.00000000 -1.76724115 -52.52245879 55.81821958
2 0.00000000 0.00000000 0.34985364 25.46743411 -27.03056521
3 0.00000000 0.00000000 1.27017076 30.93391234 -32.97517845
4 0.00000000 0.00000000 0.40680060 14.81118888 -15.61913196
5 1.34944034 0.10241358 0.00000000 0.00000000 0.00000000
6 -0.10241358 1.34944034 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 -1.24972411 0.01877117 0.07259345
8 -8.97329554 -0.68101364 0.00000000 0.00000000 0.00000000
9 0.68101364 -8.97329554 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 8.03994854 -0.06734567 -0.26918930
11 0.66389689 0.05038537 0.00000000 0.00000000 0.00000000
12 -0.05038537 0.66389689 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 -0.62862521 0.03846150 0.07587272
14 0.00000000 0.00000000 0.07455499 -3.40382587 3.61613836
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00010608 -0.00000805 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 0.07455499 -3.40382587 3.61613836
18 0.00000805 -0.00010608 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.08830301 -3.41083218 3.60656255
20 0.00000000 0.00000000 -0.12679103 -3.17544826 3.37836463
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00008481 0.00000644 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 -0.12679103 -3.17544826 3.37836463
24 -0.00000644 0.00008481 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.13854496 -3.16174977 3.39619499
26 5.03337098 0.38199949 0.00000000 0.00000000 0.00000000
27 -0.17083536 2.25099193 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 -2.00075723 0.01010806 0.05094921
29 2.25099193 0.17083536 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 2.25100646 0.17083647 0.00000000 0.00000000 0.00000000
32 -0.38199949 5.03337098 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 -2.00075723 0.01010806 0.05094921
34 -0.17083647 2.25100646 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 -4.47583871 0.02454596 0.11652868
36 0.00000000 0.00000000 0.89446296 -55.48428564 -52.87146807
37 0.00000000 0.00000000 -0.15392394 26.90233644 25.60243090
38 0.00000000 0.00000000 -0.71001286 32.68454602 31.24017713
39 0.00000000 0.00000000 -0.16291259 15.63964673 14.78821326
40 -0.13345389 -0.01012827 0.00000000 0.00000000 0.00000000
41 0.01012827 -0.13345389 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 -0.79646549 -0.01478215 0.07350571
43 0.84816488 0.06437009 0.00000000 0.00000000 0.00000000
44 -0.06437009 0.84816488 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 4.90149194 0.05256401 -0.27243817
46 -0.06633720 -0.00503455 0.00000000 0.00000000 0.00000000
47 0.00503455 -0.06633720 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 -0.40785503 -0.03426291 0.07785273
49 0.00000000 0.00000000 -0.03624508 -3.59591553 -3.42537663
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00102845 -0.00007805 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 -0.03624508 -3.59591553 -3.42537663
53 0.00007805 -0.00102845 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 -0.05418910 -3.60237966 -3.41544426
55 0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00083275 0.00006320 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.07094400 -3.35507691 -3.20053873
59 -0.00006320 0.00083275 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.08633339 -3.34238020 -3.21908132
61 -0.47132801 -0.03577067 0.00000000 0.00000000 0.00000000
62 0.01599713 -0.21078429 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026
64 -0.21078429 -0.01599713 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.21092881 -0.01600810 0.00000000 0.00000000 0.00000000
67 0.03577067 -0.47132801 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.20734002 -0.00731597 0.05142026
69 0.01600810 -0.21092881 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -2.70235812 -0.01815413 0.11768102
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993707
2 0.04607793
3 0.24613559
4 0.35124755
5 0.47121947
6 0.47797374
7 0.47797374
8 0.54501773
9 0.54501773
10 0.58941467
11 1.12864805
12 1.22291169
13 1.79638246
14 1.82472387
15 1.82472387
16 1.89528536
17 1.89528536
18 1.95641874
19 2.06813424
20 2.06813424
21 2.06816367
22 2.06816367
23 2.07502391
24 2.11291439
25 2.11291439
26 2.11292593
27 2.11292593
28 2.11877090
29 3.05729370
30 3.13524408
31 4.39746321
32 4.42960640
33 4.42960640
34 4.48030319
35 4.48030319
36 4.55388785
37 6.05499430
38 6.05499430
39 6.05499545
40 6.05499545
41 6.05499584
42 6.05499584
43 6.05511101
44 6.08669532
45 6.08669532
46 6.08669562
47 6.08669562
48 6.08669603
49 6.08669603
50 6.08680813
51 8.12082873
52 8.12082873
53 8.12083212
54 8.12083212
55 8.12263599
56 8.16496819
57 8.16496819
58 8.16497040
59 8.16497040
60 8.16678858
61 9.64015522
62 9.68938614
63 9.69984185
64 9.69984185
65 9.70256586
66 9.74358317
67 9.74358317
68 9.77566733
69 22.32924836
70 22.54942608
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993707
2 0.04607793
3 0.24613559
4 0.35124755
5 0.47121947
6 0.47797374
7 0.47797374
8 0.54501773
9 0.54501773
10 0.58941467
11 1.12864805
12 1.22291169
13 1.79638246
14 1.82472387
15 1.82472387
16 1.89528536
17 1.89528536
18 1.95641874
19 2.06813424
20 2.06813424
21 2.06816367
22 2.06816367
23 2.07502391
24 2.11291439
25 2.11291439
26 2.11292593
27 2.11292593
28 2.11877090
29 3.05729370
30 3.13524408
31 4.39746321
32 4.42960640
33 4.42960640
34 4.48030319
35 4.48030319
36 4.55388785
37 6.05499430
38 6.05499430
39 6.05499545
40 6.05499545
41 6.05499584
42 6.05499584
43 6.05511101
44 6.08669532
45 6.08669532
46 6.08669562
47 6.08669562
48 6.08669603
49 6.08669603
50 6.08680813
51 8.12082873
52 8.12082873
53 8.12083212
54 8.12083212
55 8.12263599
56 8.16496819
57 8.16496819
58 8.16497040
59 8.16497040
60 8.16678858
61 9.64015522
62 9.68938614
63 9.69984185
64 9.69984185
65 9.70256586
66 9.74358317
67 9.74358317
68 9.77566733
69 22.32924836
70 22.54942608
Total CPU time for UHF = 1.449 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.841 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 | 0.547541 | 14.899355 |
| 2 | 0.547688 | 14.903346 |
| 3 | 0.789967 | 21.496108 |
| 4 | 0.790089 | 21.499406 |
| 5 | 0.855692 | 23.284554 |
| 6 | 0.856500 | 23.306565 |
| 7 | 1.004113 | 27.323298 |
| 8 | 1.012521 | 27.552086 |
| 9 | 1.035276 | 28.171284 |
| 10 | 1.035276 | 28.171284 |
| 11 | 1.040462 | 28.312413 |
| 12 | 1.040462 | 28.312413 |
| 13 | 1.048469 | 28.530293 |
| 14 | 1.048469 | 28.530293 |
| 15 | 1.048759 | 28.538195 |
| 16 | 1.048759 | 28.538195 |
| 17 | 1.112914 | 30.283936 |
| 18 | 1.114191 | 30.318689 |
| 19 | 1.705224 | 46.401503 |
| 20 | 1.705353 | 46.405011 |
-------------------------------------------------------------
*** 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| -13.603981 -13.603981| 0.016985 0.016985| 0.964187 0.964187| -13.587604 -13.587604|
| 2| 1.253844 1.253844| -0.745168 -0.745168| 0.982589 0.982589| 0.521650 0.521650|
| 3| 6.697690 6.697690| -0.189868 -0.189868| 0.993209 0.993209| 6.509112 6.509112|
| 4| 9.557933 9.557933| -0.928375 -0.928375| 0.970948 0.970948| 8.656529 8.656529|
| 5| 12.822535 12.822535| -0.376779 -0.376779| 0.986655 0.986655| 12.450784 12.450784|
| 6| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682|
| 7| 13.006328 13.006328| -0.288373 -0.288373| 0.990543 0.990543| 12.720682 12.720682|
| 8| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330|
| 9| 14.830688 14.830688| -0.569568 -0.569568| 0.978562 0.978562| 14.273330 14.273330|
| 10| 16.038790 16.038790| -0.654094 -0.654094| 0.703723 0.703723| 15.578489 15.578489|
| 11| 30.712078 30.712078| -0.521038 -0.521038| 0.765991 0.765991| 30.312967 30.312967|
| 12| 33.277122 33.277122| -0.531896 -0.531896| 0.550921 0.550921| 32.984090 32.984090|
| 13| 48.882056 48.882056| -0.765595 -0.765595| 0.929213 0.929213| 48.170656 48.170656|
| 14| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467|
| 15| 49.653265 49.653265| -0.844109 -0.844109| 0.947506 0.947506| 48.853467 48.853467|
| 16| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707|
| 17| 51.573342 51.573342| -1.041112 -1.041112| 0.932306 0.932306| 50.602707 50.602707|
| 18| 53.236866 53.236866| -1.085674 -1.085674| 0.730852 0.730852| 52.443399 52.443399|
| 19| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760|
| 20| 56.276799 56.276799| -0.561041 -0.561041| 0.955437 0.955437| 55.740760 55.740760|
| 21| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842|
| 22| 56.277600 56.277600| -0.548765 -0.548765| 0.952609 0.952609| 55.754842 55.754842|
| 23| 56.464277 56.464277| -0.582812 -0.582812| 0.911731 0.911731| 55.932909 55.932909|
| 24| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993|
| 25| 57.495329 57.495329| -0.660930 -0.660930| 0.950684 0.950684| 56.866993 56.866993|
| 26| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619|
| 27| 57.495643 57.495643| -0.653710 -0.653710| 0.945411 0.945411| 56.877619 56.877619|
| 28| 57.654693 57.654693| -0.689540 -0.689540| 0.895368 0.895368| 57.037301 57.037301|
| 29| 83.193199 83.193199| -0.123533 -0.123533| 0.360250 0.360250| 83.148696 83.148696|
| 30| 85.314337 85.314337| 0.426232 0.426232| 0.625980 0.625980| 85.581150 85.581150|
| 31| 119.661069 119.661069| -0.592385 -0.592385| 0.878564 0.878564| 119.140621 119.140621|
| 32| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340|
| 33| 120.535730 120.535730| -0.742875 -0.742875| 0.687046 0.687046| 120.025340 120.025340|
| 34| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480|
| 35| 121.915260 121.915260| -0.755270 -0.755270| 0.851059 0.851059| 121.272480 121.272480|
| 36| 123.917600 123.917600| -0.820189 -0.820189| 0.896824 0.896824| 123.182035 123.182035|
| 37| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900|
| 38| 164.764787 164.764787| -0.767876 -0.767876| 0.959643 0.959643| 164.027900 164.027900|
| 39| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510|
| 40| 164.764818 164.764818| -0.767288 -0.767288| 0.959624 0.959624| 164.028510 164.028510|
| 41| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286|
| 42| 164.764829 164.764829| -0.766527 -0.766527| 0.959579 0.959579| 164.029286 164.029286|
| 43| 164.767963 164.767963| -0.766244 -0.766244| 0.959502 0.959502| 164.032751 164.032751|
| 44| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404|
| 45| 165.627416 165.627416| -0.806255 -0.806255| 0.957528 0.957528| 164.855404 164.855404|
| 46| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949|
| 47| 165.627424 165.627424| -0.805120 -0.805120| 0.956969 0.956969| 164.856949 164.856949|
| 48| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008|
| 49| 165.627435 165.627435| -0.805662 -0.805662| 0.957507 0.957507| 164.856008 164.856008|
| 50| 165.630486 165.630486| -0.804606 -0.804606| 0.957034 0.957034| 164.860451 164.860451|
| 51| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762|
| 52| 220.979005 220.979005| -2.235941 -2.235941| 0.866858 0.866858| 219.040762 219.040762|
| 53| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897|
| 54| 220.979098 220.979098| -2.226593 -2.226593| 0.865089 0.865089| 219.052897 219.052897|
| 55| 221.028183 221.028183| -2.229928 -2.229928| 0.861944 0.861944| 219.106111 219.106111|
| 56| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409|
| 57| 222.180101 222.180101| -2.330431 -2.330431| 0.860224 0.860224| 220.175409 220.175409|
| 58| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010|
| 59| 222.180161 222.180161| -2.320967 -2.320967| 0.859190 0.859190| 220.186010 220.186010|
| 60| 222.229637 222.229637| -2.325959 -2.325959| 0.854341 0.854341| 220.242476 220.242476|
| 61| 262.321985 262.321985| -2.693105 -2.693105| 0.738606 0.738606| 260.332840 260.332840|
| 62| 263.661627 263.661627| -1.677247 -1.677247| 0.929604 0.929604| 262.102451 262.102451|
| 63| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575|
| 64| 263.946141 263.946141| -1.709131 -1.709131| 0.928288 0.928288| 262.359575 262.359575|
| 65| 264.020265 264.020265| -2.887950 -2.887950| 0.877170 0.877170| 261.487041 261.487041|
| 66| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228|
| 67| 265.136403 265.136403| -1.778665 -1.778665| 0.925511 0.925511| 263.490228 263.490228|
| 68| 266.009457 266.009457| -1.850667 -1.850667| 0.919265 0.919265| 264.308204 264.308204|
| 69| 607.609797 607.609797| -0.894827 -0.894827| 0.970001 0.970001| 606.741813 606.741813|
| 70| 613.601138 613.601138| -1.144491 -1.144491| 0.949859 0.949859| 612.514033 612.514033|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -13.587604 eV
UG0W0 LUMO energy: 0.521650 eV
UG0W0 HOMO-LUMO gap : 14.109254 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.028245 au
RPA@UG0W0 correlation energy: -0.028329 au
GM@UG0W0 total energy : -1.054083 au
GM@UG0W0 correlation energy: -0.054167 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.364311 | 9.913401 |
| 2 | 0.364436 | 9.916796 |
| 3 | 0.481908 | 13.113385 |
| 4 | 0.482789 | 13.137359 |
| 5 | 0.579806 | 15.777328 |
| 6 | 0.589801 | 16.049306 |
| 7 | 0.605681 | 16.481418 |
| 8 | 0.605681 | 16.481418 |
| 9 | 0.611639 | 16.643536 |
| 10 | 0.611639 | 16.643536 |
| 11 | 0.710787 | 19.341491 |
| 12 | 0.712215 | 19.380356 |
| 13 | 0.878073 | 23.893571 |
| 14 | 0.878073 | 23.893571 |
| 15 | 0.878118 | 23.894810 |
| 16 | 0.878118 | 23.894810 |
| 17 | 0.889283 | 24.198619 |
| 18 | 0.890145 | 24.222075 |
| 19 | 1.246389 | 33.915972 |
| 20 | 1.246406 | 33.916430 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.399478 0.159583 0.038772
3 -0.000000 -0.000000 0.192246 0.036958 0.011874
4 -0.000000 -0.000000 -0.000000 0.000000 0.000000
5 0.000000 0.000000 -1.206440 1.455499 0.562605
6 -0.000000 0.000000 0.000000 0.000000 0.000000
7 0.000000 -0.000000 -0.000000 0.000000 0.000000
8 0.000000 0.000000 0.000000 0.000000 0.000000
9 0.690534 -1.143018 0.000000 1.783326 0.727167
10 -1.143018 -0.690534 -0.000000 1.783326 0.727167
11 -0.000000 -0.000000 -0.417828 0.174580 0.082726
12 0.000000 0.000000 -0.000000 0.000000 0.000000
13 0.003868 -0.015724 0.000000 0.000262 0.000153
14 -0.015724 -0.003868 0.000000 0.000262 0.000153
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 -0.084158 0.007083 0.004203
19 -0.000000 0.000000 0.000000 0.000000 0.000000
20 -0.000000 0.000000 0.008095 0.000066 0.000054
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.913401 eV f = 0.0000 <S**2> = 0.2604
-------------------------------------------------------------
1A -> 2A = 0.697686
1A -> 3A = -0.101993
1B -> 2B = -0.697686
1B -> 3B = 0.101993
-------------------------------------------------------------
Excitation n. 2: 9.916796 eV f = 0.0388 <S**2> = 0.2729
-------------------------------------------------------------
1A -> 2A = -0.698238
1B -> 2B = -0.698238
-------------------------------------------------------------
Excitation n. 3: 13.113385 eV f = 0.0119 <S**2> = 0.9594
-------------------------------------------------------------
1A -> 3A = 0.696051
1B -> 3B = 0.696051
-------------------------------------------------------------
Excitation n. 4: 13.137359 eV f = 0.0000 <S**2> = 0.9594
-------------------------------------------------------------
1A -> 3A = -0.695149
1B -> 3B = 0.695149
-------------------------------------------------------------
Excitation n. 5: 15.777328 eV f = 0.5626 <S**2> = 0.9100
-------------------------------------------------------------
1A -> 4A = -0.473756
1A -> 5A = -0.479196
1A -> 10A = -0.194735
1B -> 4B = 0.473756
1B -> 5B = 0.479196
1B -> 10B = -0.194735
-------------------------------------------------------------
Excitation n. 6: 16.049306 eV f = 0.0000 <S**2> = 0.9017
-------------------------------------------------------------
1A -> 4A = 0.489492
1A -> 5A = 0.465998
1A -> 10A = 0.193605
1B -> 4B = 0.489492
1B -> 5B = 0.465998
1B -> 10B = -0.193605
-------------------------------------------------------------
Excitation n. 7: 16.481418 eV f = 0.0000 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 6A = 0.705319
1B -> 7B = -0.704895
-------------------------------------------------------------
Excitation n. 8: 16.481418 eV f = 0.0000 <S**2> = 1.0011
-------------------------------------------------------------
1A -> 7A = 0.705319
1B -> 6B = -0.704895
-------------------------------------------------------------
Excitation n. 9: 16.643536 eV f = 0.7272 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 6A = -0.421549
1A -> 7A = 0.565295
1B -> 6B = 0.573546
1B -> 7B = -0.410253
-------------------------------------------------------------
Excitation n. 10: 16.643536 eV f = 0.7272 <S**2> = 0.9993
-------------------------------------------------------------
1A -> 6A = 0.565295
1A -> 7A = 0.421549
1B -> 6B = 0.410253
1B -> 7B = 0.573546
-------------------------------------------------------------
Excitation n. 11: 19.341491 eV f = 0.0827 <S**2> = 0.8857
-------------------------------------------------------------
1A -> 4A = 0.521410
1A -> 5A = -0.455844
1A -> 10A = -0.137542
1B -> 4B = -0.521410
1B -> 5B = 0.455844
1B -> 10B = -0.137542
-------------------------------------------------------------
Excitation n. 12: 19.380356 eV f = 0.0000 <S**2> = 0.8868
-------------------------------------------------------------
1A -> 4A = 0.506926
1A -> 5A = -0.469273
1A -> 10A = -0.146250
1B -> 4B = 0.506926
1B -> 5B = -0.469273
1B -> 10B = 0.146250
-------------------------------------------------------------
Excitation n. 13: 23.893571 eV f = 0.0002 <S**2> = 1.0007
-------------------------------------------------------------
1A -> 8A = -0.633325
1A -> 9A = 0.311147
1B -> 8B = 0.228760
1B -> 9B = -0.667519
-------------------------------------------------------------
Excitation n. 14: 23.893571 eV f = 0.0002 <S**2> = 1.0007
-------------------------------------------------------------
1A -> 8A = -0.311147
1A -> 9A = -0.633325
1B -> 8B = -0.667519
1B -> 9B = -0.228760
-------------------------------------------------------------
Excitation n. 15: 23.894810 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 8A = 0.638072
1A -> 9A = -0.302008
1B -> 8B = 0.219094
1B -> 9B = -0.671076
-------------------------------------------------------------
Excitation n. 16: 23.894810 eV f = 0.0000 <S**2> = 0.9989
-------------------------------------------------------------
1A -> 8A = -0.302008
1A -> 9A = -0.638072
1B -> 8B = 0.671076
1B -> 9B = 0.219094
-------------------------------------------------------------
Excitation n. 17: 24.198619 eV f = 0.0000 <S**2> = 1.0065
-------------------------------------------------------------
1A -> 5A = 0.238211
1A -> 10A = -0.662643
1B -> 5B = 0.238211
1B -> 10B = 0.662643
-------------------------------------------------------------
Excitation n. 18: 24.222075 eV f = 0.0042 <S**2> = 0.9852
-------------------------------------------------------------
1A -> 5A = 0.233584
1A -> 10A = -0.664236
1B -> 5B = -0.233584
1B -> 10B = -0.664236
-------------------------------------------------------------
Excitation n. 19: 33.915972 eV f = 0.0000 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 11A = 0.704682
1B -> 11B = 0.704682
-------------------------------------------------------------
Excitation n. 20: 33.916430 eV f = 0.0001 <S**2> = 1.0000
-------------------------------------------------------------
1A -> 11A = -0.704662
1B -> 11B = 0.704662
Thomas-Reiche-Kuhn sum rule = 2.154875
-------------------------------------------------------------------------------
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 = -0.9999158966
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.471 seconds
Total CPU time for QuAcK = 17.569 seconds
Reference in New Issue Copy Permalink