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sfBSE/output/H2/BSE/h2_bse_13.out

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BSE output H2
2021-01-18 09:35:59 +01:00
210 significant shell pairs computed in 0.000116 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.618540 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 2.0786987380
------------------
Nuclear repulsion energy = 0.4810701915
------------------
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 = 1.230 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0365231397 | -0.6525601547 | 1.000000 |
| 2 | -1.0804995126 | -0.5776914973 | 0.018402 |
| 3 | -1.0824238542 | -0.5620026060 | 0.006285 |
| 4 | -1.0826400201 | -0.5582358233 | 0.004351 |
| 5 | -1.0827534812 | -0.5570140702 | 0.003766 |
| 6 | -1.0828443592 | -0.5564064220 | 0.003398 |
| 7 | -1.0829201754 | -0.5559895451 | 0.003101 |
| 8 | -1.0829838039 | -0.5556598813 | 0.002840 |
| 9 | -1.0830373586 | -0.5553863258 | 0.002606 |
| 10 | -1.0830825377 | -0.5551557882 | 0.002395 |
| 11 | -1.0831207247 | -0.5549604559 | 0.002202 |
| 12 | -1.0831530544 | -0.5547945783 | 0.002027 |
| 13 | -1.0831804634 | -0.5546535400 | 0.001867 |
| 14 | -1.0832037280 | -0.5545335204 | 0.001720 |
| 15 | -1.0832234947 | -0.5544313200 | 0.001586 |
| 16 | -1.0832403039 | -0.5543442464 | 0.001462 |
| 17 | -1.0832546084 | -0.5542700270 | 0.001349 |
| 18 | -1.0832667891 | -0.5542067397 | 0.001245 |
| 19 | -1.0832771668 | -0.5541527567 | 0.001149 |
| 20 | -1.0832860123 | -0.5541066972 | 0.001061 |
| 21 | -1.0832935549 | -0.5540673888 | 0.000980 |
| 22 | -1.0832999884 | -0.5540338351 | 0.000905 |
| 23 | -1.0833054776 | -0.5540051888 | 0.000836 |
| 24 | -1.0833101622 | -0.5539807283 | 0.000772 |
| 25 | -1.0833141609 | -0.5539598396 | 0.000713 |
| 26 | -1.0833175748 | -0.5539419990 | 0.000659 |
| 27 | -1.0833204898 | -0.5539267603 | 0.000609 |
| 28 | -1.0833229792 | -0.5539137432 | 0.000563 |
| 29 | -1.0833251052 | -0.5539026229 | 0.000520 |
| 30 | -1.0833269212 | -0.5538931225 | 0.000481 |
| 31 | -1.0833284725 | -0.5538850056 | 0.000444 |
| 32 | -1.0833297977 | -0.5538780705 | 0.000411 |
| 33 | -1.0833309298 | -0.5538721449 | 0.000379 |
| 34 | -1.0833318971 | -0.5538670817 | 0.000351 |
| 35 | -1.0833327236 | -0.5538627552 | 0.000324 |
| 36 | -1.0833334297 | -0.5538590583 | 0.000300 |
| 37 | -1.0833340331 | -0.5538558991 | 0.000277 |
| 38 | -1.0833345486 | -0.5538531995 | 0.000256 |
| 39 | -1.0833349892 | -0.5538508926 | 0.000237 |
| 40 | -1.0833353657 | -0.5538489212 | 0.000219 |
| 41 | -1.0833356874 | -0.5538472365 | 0.000202 |
| 42 | -1.0833359623 | -0.5538457968 | 0.000187 |
| 43 | -1.0833361972 | -0.5538445664 | 0.000173 |
| 44 | -1.0833363980 | -0.5538435150 | 0.000160 |
| 45 | -1.0833365695 | -0.5538426165 | 0.000148 |
| 46 | -1.0833367162 | -0.5538418486 | 0.000137 |
| 47 | -1.0833368415 | -0.5538411923 | 0.000126 |
| 48 | -1.0833369485 | -0.5538406315 | 0.000117 |
| 49 | -1.0833370400 | -0.5538401522 | 0.000108 |
| 50 | -1.0833371182 | -0.5538397426 | 0.000100 |
| 51 | -1.0833371851 | -0.5538393926 | 0.000092 |
| 52 | -1.0833372422 | -0.5538390934 | 0.000085 |
| 53 | -1.0833372910 | -0.5538388378 | 0.000079 |
| 54 | -1.0833373327 | -0.5538386193 | 0.000073 |
| 55 | -1.0833373684 | -0.5538384326 | 0.000067 |
| 56 | -1.0833373988 | -0.5538382730 | 0.000062 |
| 57 | -1.0833374249 | -0.5538381366 | 0.000058 |
| 58 | -1.0833374471 | -0.5538380201 | 0.000053 |
| 59 | -1.0833374661 | -0.5538379205 | 0.000049 |
| 60 | -1.0833374824 | -0.5538378354 | 0.000045 |
| 61 | -1.0833374963 | -0.5538377626 | 0.000042 |
| 62 | -1.0833375081 | -0.5538377004 | 0.000039 |
| 63 | -1.0833375183 | -0.5538376473 | 0.000036 |
| 64 | -1.0833375270 | -0.5538376019 | 0.000033 |
| 65 | -1.0833375344 | -0.5538375631 | 0.000031 |
| 66 | -1.0833375407 | -0.5538375299 | 0.000028 |
| 67 | -1.0833375461 | -0.5538375016 | 0.000026 |
| 68 | -1.0833375507 | -0.5538374774 | 0.000024 |
| 69 | -1.0833375547 | -0.5538374567 | 0.000022 |
| 70 | -1.0833375581 | -0.5538374390 | 0.000021 |
| 71 | -1.0833375609 | -0.5538374239 | 0.000019 |
| 72 | -1.0833375634 | -0.5538374109 | 0.000018 |
| 73 | -1.0833375655 | -0.5538373999 | 0.000016 |
| 74 | -1.0833375673 | -0.5538373905 | 0.000015 |
| 75 | -1.0833375689 | -0.5538373824 | 0.000014 |
| 76 | -1.0833375702 | -0.5538373755 | 0.000013 |
| 77 | -1.0833375713 | -0.5538373696 | 0.000012 |
| 78 | -1.0833375723 | -0.5538373646 | 0.000011 |
| 79 | -1.0833375731 | -0.5538373603 | 0.000010 |
| 80 | -1.0833375738 | -0.5538373566 | 0.000009 |
| 81 | -1.0833375744 | -0.5538373534 | 0.000009 |
| 82 | -1.0833375749 | -0.5538373508 | 0.000008 |
| 83 | -1.0833375753 | -0.5538373485 | 0.000007 |
| 84 | -1.0833375757 | -0.5538373465 | 0.000007 |
| 85 | -1.0833375760 | -0.5538373448 | 0.000006 |
| 86 | -1.0833375763 | -0.5538373434 | 0.000006 |
| 87 | -1.0833375765 | -0.5538373422 | 0.000005 |
| 88 | -1.0833375767 | -0.5538373411 | 0.000005 |
| 89 | -1.0833375769 | -0.5538373402 | 0.000005 |
| 90 | -1.0833375771 | -0.5538373395 | 0.000004 |
| 91 | -1.0833375772 | -0.5538373388 | 0.000004 |
| 92 | -1.0833375773 | -0.5538373383 | 0.000004 |
| 93 | -1.0833375774 | -0.5538373378 | 0.000003 |
| 94 | -1.0833375775 | -0.5538373374 | 0.000003 |
| 95 | -1.0833375775 | -0.5538373370 | 0.000003 |
| 96 | -1.0833375776 | -0.5538373367 | 0.000003 |
| 97 | -1.0833375776 | -0.5538373365 | 0.000002 |
| 98 | -1.0833375777 | -0.5538373363 | 0.000002 |
| 99 | -1.0833375777 | -0.5538373361 | 0.000002 |
| 100 | -1.0833375777 | -0.5538373359 | 0.000002 |
| 101 | -1.0833375778 | -0.5538373358 | 0.000002 |
| 102 | -1.0833375778 | -0.5538373357 | 0.000002 |
| 103 | -1.0833375778 | -0.5538373356 | 0.000002 |
| 104 | -1.0833375778 | -0.5538373355 | 0.000001 |
| 105 | -1.0833375778 | -0.5538373354 | 0.000001 |
| 106 | -1.0833375778 | -0.5538373353 | 0.000001 |
| 107 | -1.0833375779 | -0.5538373353 | 0.000001 |
| 108 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 109 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 110 | -1.0833375779 | -0.5538373352 | 0.000001 |
| 111 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 112 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 113 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 114 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 115 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 116 | -1.0833375779 | -0.5538373351 | 0.000001 |
| 117 | -1.0833375779 | -0.5538373350 | 0.000001 |
| 118 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 119 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 120 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 121 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 122 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 123 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 124 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 125 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 126 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 127 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 128 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 129 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 130 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 131 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 132 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 133 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 134 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 135 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 136 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 137 | -1.0833375779 | -0.5538373350 | 0.000000 |
| 138 | -1.0833375779 | -0.5538373350 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1182451044 au
One-electron a energy: -1.0591225522 au
One-electron b energy: -1.0591225522 au
Kinetic energy: 0.8657414080 au
Kinetic a energy: 0.4328707040 au
Kinetic b energy: 0.4328707040 au
Potential energy: -2.9839865124 au
Potential a energy: -1.4919932562 au
Potential b energy: -1.4919932562 au
-------------------------------------------------
Two-electron energy: 0.5538373350 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.5538373350 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 1.1076746700 au
Hartree aa energy: 0.2769186675 au
Hartree ab energy: 0.5538373350 au
Hartree bb energy: 0.2769186675 au
Exchange energy: -0.5538373350 au
Exchange a energy: -0.2769186675 au
Exchange b energy: -0.2769186675 au
-------------------------------------------------
Electronic energy: -1.5644077694 au
Nuclear repulsion: 0.4810701915 au
UHF energy: -1.0833375779 au
-------------------------------------------------
UHF HOMO a energy: -13.749511 eV
UHF LUMO a energy: 2.560041 eV
UHF HOMOa-LUMOa gap: 16.309553 eV
-------------------------------------------------
UHF HOMO b energy: -13.749511 eV
UHF LUMO b energy: 2.560041 eV
UHF HOMOb-LUMOb gap : 16.309553 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 -0.69626721 -0.51521485 -0.10229806 -0.21462811 0.00000000
2 0.02784803 -0.05944994 -0.19778269 0.30363374 0.00000000
3 0.07273066 0.52610789 1.73061338 -1.95823446 0.00000000
4 0.05744619 -1.54889554 -1.13318449 2.60403596 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.06454942
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46824084
7 -0.00590519 -0.02576265 0.02185311 0.12558990 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.23189000
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.68212772
10 0.00313690 0.10699264 -0.06192120 -0.41982664 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.11904829
12 0.00000000 0.00000000 0.00000000 0.00000000 0.86357513
13 -0.02559573 -0.05125876 0.02805502 0.45415961 0.00000000
14 -0.00104821 -0.00479834 -0.01639331 0.01257806 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00070366
17 -0.00104821 -0.00479834 -0.01639331 0.01257806 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00510433
19 -0.00189588 -0.00630778 -0.01676947 0.01840383 0.00000000
20 0.00037415 -0.05869667 -0.20497520 0.20578767 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00120896
23 0.00037415 -0.05869667 -0.20497520 0.20578767 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00876979
25 -0.00449484 -0.08425316 -0.18240726 0.31012131 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.09363110
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30374704
28 -0.00225306 -0.01815671 0.01137847 0.07835839 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.04187310
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.04260714
32 0.00000000 0.00000000 0.00000000 0.00000000 0.67919903
33 -0.00225306 -0.01815671 0.01137847 0.07835839 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30907175
35 -0.00567197 -0.05292288 0.03064732 0.21987030 0.00000000
36 -0.69626377 0.51521689 -0.10229818 0.21462828 0.00000000
37 0.02784818 0.05945000 -0.19778215 -0.30363479 0.00000000
38 0.07273121 -0.52611102 1.73060841 1.95824033 0.00000000
39 0.05744666 1.54889785 -1.13317518 -2.60403881 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.06454935
41 0.00000000 0.00000000 0.00000000 0.00000000 0.46824037
42 0.00590521 -0.02576278 -0.02185339 0.12558959 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.23188977
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.68212611
45 -0.00313691 0.10699302 0.06192216 -0.41982566 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.11904809
47 0.00000000 0.00000000 0.00000000 0.00000000 0.86357369
48 0.02559577 -0.05125922 -0.02805579 0.45415887 0.00000000
49 -0.00104821 0.00479837 -0.01639327 -0.01257812 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00070366
52 -0.00104821 0.00479837 -0.01639327 -0.01257812 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00510434
54 -0.00189589 0.00630781 -0.01676942 -0.01840389 0.00000000
55 0.00037415 0.05869697 -0.20497470 -0.20578845 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00120896
58 0.00037415 0.05869697 -0.20497470 -0.20578845 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00876981
60 -0.00449484 0.08425346 -0.18240654 -0.31012198 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.09363100
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30374675
63 0.00225306 -0.01815679 -0.01137865 0.07835820 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.04187306
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.04260710
67 0.00000000 0.00000000 0.00000000 0.00000000 0.67919837
68 0.00225306 -0.01815679 -0.01137865 0.07835820 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30907146
70 0.00567198 -0.05292305 -0.03064782 0.21986986 0.00000000
6 7 8 9 10
1 0.00000000 -0.16789000 0.00000000 0.00000000 0.35996464
2 0.00000000 -0.10563398 0.00000000 0.00000000 -0.04787704
3 0.00000000 1.14944151 0.00000000 0.00000000 5.17605937
4 0.00000000 -0.41567886 0.00000000 0.00000000 1.03391921
5 0.46824084 0.00000000 -0.00235720 -0.64855404 0.00000000
6 -0.06454942 0.00000000 0.64855404 -0.00235720 0.00000000
7 0.00000000 -0.63521322 0.00000000 0.00000000 0.48865419
8 -1.68212772 0.00000000 0.00865073 2.38014021 0.00000000
9 0.23189000 0.00000000 -2.38014021 0.00865073 0.00000000
10 0.00000000 2.26580472 0.00000000 0.00000000 -1.73997089
11 0.86357513 0.00000000 -0.00583842 -1.60636955 0.00000000
12 -0.11904829 0.00000000 1.60636955 -0.00583842 0.00000000
13 0.00000000 -1.28963623 0.00000000 0.00000000 4.57910238
14 0.00000000 -0.00538970 0.00000000 0.00000000 0.01232525
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00510433 0.00000000 0.00002719 0.00748075 0.00000000
17 0.00000000 -0.00538970 0.00000000 0.00000000 0.01232525
18 -0.00070366 0.00000000 -0.00748075 0.00002719 0.00000000
19 0.00000000 0.00118564 0.00000000 0.00000000 -0.01305723
20 0.00000000 -0.06195801 0.00000000 0.00000000 -0.15395622
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00876979 0.00000000 -0.00009148 -0.02517091 0.00000000
23 0.00000000 -0.06195801 0.00000000 0.00000000 -0.15395622
24 0.00120896 0.00000000 0.02517091 -0.00009148 0.00000000
25 0.00000000 -0.09711117 0.00000000 0.00000000 0.57858849
26 0.67919903 0.00000000 -0.00341509 -0.93961850 0.00000000
27 -0.04187310 0.00000000 0.42021017 -0.00152727 0.00000000
28 0.00000000 -0.41279378 0.00000000 0.00000000 0.30420549
29 0.30374704 0.00000000 -0.00152727 -0.42021017 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.30907175 0.00000000 -0.00153483 -0.42229008 0.00000000
32 -0.09363110 0.00000000 0.93961850 -0.00341509 0.00000000
33 0.00000000 -0.41279378 0.00000000 0.00000000 0.30420549
34 -0.04260714 0.00000000 0.42229008 -0.00153483 0.00000000
35 0.00000000 -0.90553599 0.00000000 0.00000000 0.85408911
36 0.00000000 -0.16788957 0.00000000 0.00000000 -0.35996190
37 0.00000000 -0.10563417 0.00000000 0.00000000 0.04787856
38 0.00000000 1.14944412 0.00000000 0.00000000 -5.17606598
39 0.00000000 -0.41567929 0.00000000 0.00000000 -1.03391868
40 0.46824037 0.00000000 0.00235720 0.64855476 0.00000000
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33 -2.51124762 -1.66032871 0.00000000 0.00000000 0.53648682
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36 0.40265899 -3.40170651 0.00000000 0.00000000 -8.34791448
37 -3.27910455 -0.03786861 0.00000000 0.00000000 1.47642027
38 -3.36602151 2.65713885 0.00000000 0.00000000 6.85571468
39 -0.31666295 0.87307308 0.00000000 0.00000000 1.93109097
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60 -5.37789158 0.83244632 0.00000000 0.00000000 -0.71959968
61 0.00000000 0.00000000 2.49481690 0.27096093 0.00000000
62 0.00000000 0.00000000 -0.12117741 1.11571604 0.00000000
63 -2.51124739 1.66032875 0.00000000 0.00000000 0.53648835
64 0.00000000 0.00000000 1.11571604 0.12117741 0.00000000
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67 0.00000000 0.00000000 -0.27096093 2.49481690 0.00000000
68 -2.51124739 1.66032875 0.00000000 0.00000000 0.53648835
69 0.00000000 0.00000000 -0.00168516 0.01551580 0.00000000
70 -3.56398338 2.12480938 0.00000000 0.00000000 1.31756477
61 62 63 64 65
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2 0.00000000 0.00000000 2.21352016 -3.04430800 0.00000000
3 0.00000000 0.00000000 5.42088204 0.77702677 0.00000000
4 0.00000000 0.00000000 2.32774411 0.58204785 0.00000000
5 -0.87672924 -0.18334014 0.00000000 0.00000000 -0.88190776
6 0.18334014 -0.87672924 0.00000000 0.00000000 -0.03124232
7 0.00000000 0.00000000 1.02480731 5.58816250 0.00000000
8 5.99062435 1.25274926 0.00000000 0.00000000 5.96368556
9 -1.25274926 5.99062435 0.00000000 0.00000000 0.21126857
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12 0.08490128 -0.40599638 0.00000000 0.00000000 -0.02035807
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16 0.06972287 0.01458033 0.00000000 0.00000000 -0.19948480
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18 -0.01458033 0.06972287 0.00000000 0.00000000 -0.00706692
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20 0.00000000 0.00000000 -0.49433542 -0.39848691 0.00000000
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22 -0.04531633 -0.00947647 0.00000000 0.00000000 -0.16660635
23 0.00000000 0.00000000 -0.49433542 -0.39848691 0.00000000
24 0.00947647 -0.04531633 0.00000000 0.00000000 -0.00590217
25 0.00000000 0.00000000 -0.81542637 -4.83722405 0.00000000
26 -3.41626319 -0.71440320 0.00000000 0.00000000 -3.21634167
27 0.31949082 -1.52779934 0.00000000 0.00000000 -0.05095624
28 0.00000000 0.00000000 1.33661300 4.63612605 0.00000000
29 -1.52779934 -0.31949082 0.00000000 0.00000000 -1.43839172
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.48034373 -0.30956698 0.00000000 0.00000000 -1.91299238
32 0.71440320 -3.41626319 0.00000000 0.00000000 -0.11394161
33 0.00000000 0.00000000 1.33661300 4.63612605 0.00000000
34 0.30956698 -1.48034373 0.00000000 0.00000000 -0.06776936
35 0.00000000 0.00000000 2.29784611 8.39101789 0.00000000
36 0.00000000 0.00000000 -8.51533773 1.90560157 0.00000000
37 0.00000000 0.00000000 2.21352545 3.04430503 0.00000000
38 0.00000000 0.00000000 5.42088658 -0.77703390 0.00000000
39 0.00000000 0.00000000 2.32774491 -0.58205093 0.00000000
40 -0.87672859 -0.18334000 0.00000000 0.00000000 0.88190843
41 0.18334000 -0.87672859 0.00000000 0.00000000 0.03124235
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43 5.99061991 1.25274833 0.00000000 0.00000000 -5.96369040
44 -1.25274833 5.99061991 0.00000000 0.00000000 -0.21126875
45 0.00000000 0.00000000 4.72746026 -23.76091989 0.00000000
46 -0.40599594 -0.08490119 0.00000000 0.00000000 0.57466747
47 0.08490119 -0.40599594 0.00000000 0.00000000 0.02035808
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49 0.00000000 0.00000000 0.39243541 -0.24935774 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.06972311 -0.01458038 0.00000000 0.00000000 -0.19948477
52 0.00000000 0.00000000 0.39243541 -0.24935774 0.00000000
53 0.01458038 -0.06972311 0.00000000 0.00000000 -0.00706692
54 0.00000000 0.00000000 0.38430510 -0.18290978 0.00000000
55 0.00000000 0.00000000 -0.49433555 0.39848753 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.04531615 0.00947644 0.00000000 0.00000000 -0.16660638
58 0.00000000 0.00000000 -0.49433555 0.39848753 0.00000000
59 -0.00947644 0.04531615 0.00000000 0.00000000 -0.00590217
60 0.00000000 0.00000000 -0.81542050 4.83722518 0.00000000
61 -3.41626082 -0.71440270 0.00000000 0.00000000 3.21634445
62 0.31949060 -1.52779829 0.00000000 0.00000000 0.05095628
63 0.00000000 0.00000000 -1.33660635 4.63612783 0.00000000
64 -1.52779829 -0.31949060 0.00000000 0.00000000 1.43839296
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.48034215 -0.30956665 0.00000000 0.00000000 1.91299358
67 0.71440270 -3.41626082 0.00000000 0.00000000 0.11394171
68 0.00000000 0.00000000 -1.33660635 4.63612783 0.00000000
69 0.30956665 -1.48034215 0.00000000 0.00000000 0.06776941
70 0.00000000 0.00000000 -2.29783368 8.39102084 0.00000000
66 67 68 69 70
1 0.00000000 4.50313507 0.03303869 -54.60129506 -59.80976045
2 0.00000000 -1.42534007 1.04473769 26.73898439 28.50181898
3 0.00000000 -2.89526996 0.85512503 31.86599862 37.34408617
4 0.00000000 -1.19358702 0.32770153 15.49024136 16.62574719
5 -0.03124232 0.00000000 0.00000000 0.00000000 0.00000000
6 0.88190776 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.06054692 -1.94391542 0.02371725 0.89974858
8 0.21126857 0.00000000 0.00000000 0.00000000 0.00000000
9 -5.96368556 0.00000000 0.00000000 0.00000000 0.00000000
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11 -0.02035807 0.00000000 0.00000000 0.00000000 0.00000000
12 0.57466714 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.47457638 1.57041468 -0.05031534 1.46384726
14 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00706692 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.02996470 0.22737191 -3.52522740 -3.80518537
18 0.19948480 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00590217 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.09055318 0.35324520 -3.25308083 -3.74750015
24 0.16660635 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.90320771 3.81039022 -3.35098560 -3.06575765
26 -0.11394161 0.00000000 0.00000000 0.00000000 0.00000000
27 1.43839172 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
29 -0.05095624 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.06776936 0.00000000 0.00000000 0.00000000 0.00000000
32 3.21634167 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.48182395 -1.19164028 0.11038994 0.59147325
34 1.91299238 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.11807962 -0.14727013 0.05506256 2.23240619
36 0.00000000 4.50313604 -0.03303831 -54.60129400 59.80976144
37 0.00000000 -1.42534017 -1.04473778 26.73898388 -28.50181946
38 0.00000000 -2.89527056 -0.85512525 31.86599796 -37.34408675
39 0.00000000 -1.19358723 -0.32770163 15.49024107 -16.62574747
40 0.03124235 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.88190843 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.06054693 -1.94391540 -0.02371724 0.89974858
43 -0.21126875 0.00000000 0.00000000 0.00000000 0.00000000
44 5.96369040 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.88003597 7.47281609 0.14730238 -3.16259988
46 0.02035808 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.57466747 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47457649 1.57041468 0.05031537 1.46384726
49 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00706692 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.02996475 -0.22737192 -3.52522733 3.80518543
53 0.19948477 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.63815233 -1.43033591 -3.61109768 3.31973725
55 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00590217 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.09055325 -0.35324519 -3.25308077 3.74750021
59 0.16660638 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.90320791 -3.81039020 -3.35098554 3.06575771
61 0.11394171 0.00000000 0.00000000 0.00000000 0.00000000
62 -1.43839296 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
64 0.05095628 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.06776941 0.00000000 0.00000000 0.00000000 0.00000000
67 -3.21634445 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.48182406 -1.19164024 -0.11038993 0.59147325
69 -1.91299358 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.11807994 -0.14727005 -0.05506252 2.23240619
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.69626377 0.51521689 -0.10229818 -0.21462828 0.00000000
2 0.02784818 0.05945000 -0.19778215 0.30363479 0.00000000
3 0.07273121 -0.52611102 1.73060841 -1.95824033 0.00000000
4 0.05744666 1.54889785 -1.13317518 2.60403881 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.34631238
6 0.00000000 0.00000000 0.00000000 0.00000000 0.32168836
7 -0.00590521 0.02576278 0.02185339 0.12558959 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.24410695
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.15564659
10 0.00313691 -0.10699302 -0.06192216 -0.41982566 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.63870243
12 0.00000000 0.00000000 0.00000000 0.00000000 0.59328845
13 -0.02559577 0.05125922 0.02805579 0.45415887 0.00000000
14 -0.00104821 0.00479837 -0.01639327 0.01257812 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00377519
17 -0.00104821 0.00479837 -0.01639327 0.01257812 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00350676
19 -0.00189589 0.00630781 -0.01676942 0.01840389 0.00000000
20 0.00037415 0.05869697 -0.20497470 0.20578845 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00648619
23 0.00037415 0.05869697 -0.20497470 0.20578845 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00602500
25 -0.00449484 0.08425346 -0.18240654 0.31012198 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.50233773
27 0.00000000 0.00000000 0.00000000 0.00000000 0.20867870
28 -0.00225306 0.01815679 0.01137865 0.07835820 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.22465226
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.22859044
32 0.00000000 0.00000000 0.00000000 0.00000000 0.46661976
33 -0.00225306 0.01815679 0.01137865 0.07835820 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.21233686
35 -0.00567198 0.05292305 0.03064782 0.21986986 0.00000000
36 -0.69626721 -0.51521485 -0.10229806 0.21462811 0.00000000
37 0.02784803 -0.05944994 -0.19778269 -0.30363374 0.00000000
38 0.07273066 0.52610789 1.73061338 1.95823446 0.00000000
39 0.05744619 -1.54889554 -1.13318449 -2.60403596 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.34631272
41 0.00000000 0.00000000 0.00000000 0.00000000 0.32168868
42 0.00590519 0.02576265 -0.02185311 0.12558990 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.24410814
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.15564769
45 -0.00313690 -0.10699264 0.06192120 -0.41982664 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.63870349
47 0.00000000 0.00000000 0.00000000 0.00000000 0.59328944
48 0.02559573 0.05125876 -0.02805502 0.45415961 0.00000000
49 -0.00104821 -0.00479834 -0.01639331 -0.01257806 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00377518
52 -0.00104821 -0.00479834 -0.01639331 -0.01257806 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00350675
54 -0.00189588 -0.00630778 -0.01676947 -0.01840383 0.00000000
55 0.00037415 -0.05869667 -0.20497520 -0.20578767 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00648617
58 0.00037415 -0.05869667 -0.20497520 -0.20578767 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00602498
60 -0.00449484 -0.08425316 -0.18240726 -0.31012131 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.50233822
62 0.00000000 0.00000000 0.00000000 0.00000000 0.20867890
63 0.00225306 0.01815671 -0.01137847 0.07835839 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.22465248
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.22859066
67 0.00000000 0.00000000 0.00000000 0.00000000 0.46662021
68 0.00225306 0.01815671 -0.01137847 0.07835839 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.21233706
70 0.00567197 0.05292288 -0.03064732 0.21987030 0.00000000
6 7 8 9 10
1 0.00000000 0.16788957 0.00000000 0.00000000 -0.35996190
2 0.00000000 0.10563417 0.00000000 0.00000000 0.04787856
3 0.00000000 -1.14944412 0.00000000 0.00000000 -5.17606598
4 0.00000000 0.41567929 0.00000000 0.00000000 -1.03391868
5 0.32168836 0.00000000 -0.01500539 0.64838544 0.00000000
6 0.34631238 0.00000000 -0.64838544 -0.01500539 0.00000000
7 0.00000000 0.63521317 0.00000000 0.00000000 -0.48865486
8 -1.15564659 0.00000000 0.05506855 -2.37952147 0.00000000
9 -1.24410695 0.00000000 2.37952147 0.05506855 0.00000000
10 0.00000000 -2.26580460 0.00000000 0.00000000 1.73997337
11 0.59328845 0.00000000 -0.03716605 1.60595124 0.00000000
12 0.63870243 0.00000000 -1.60595124 -0.03716605 0.00000000
13 0.00000000 1.28963502 0.00000000 0.00000000 -4.57910344
14 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232519
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00350676 0.00000000 0.00017308 -0.00747880 0.00000000
17 0.00000000 0.00538970 0.00000000 0.00000000 -0.01232519
18 0.00377519 0.00000000 0.00747880 0.00017308 0.00000000
19 0.00000000 -0.00118563 0.00000000 0.00000000 0.01305731
20 0.00000000 0.06195815 0.00000000 0.00000000 0.15395732
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00602500 0.00000000 -0.00058237 0.02516437 0.00000000
23 0.00000000 0.06195815 0.00000000 0.00000000 0.15395732
24 -0.00648619 0.00000000 -0.02516437 -0.00058237 0.00000000
25 0.00000000 0.09711122 0.00000000 0.00000000 -0.57858759
26 0.46661976 0.00000000 -0.02173966 0.93937423 0.00000000
27 0.22465226 0.00000000 -0.42010093 -0.00972227 0.00000000
28 0.00000000 0.41279375 0.00000000 0.00000000 -0.30420593
29 0.20867870 0.00000000 -0.00972227 0.42010093 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.21233686 0.00000000 -0.00977039 0.42218030 0.00000000
32 0.50233773 0.00000000 -0.93937423 -0.02173966 0.00000000
33 0.00000000 0.41279375 0.00000000 0.00000000 -0.30420593
34 0.22859044 0.00000000 -0.42218030 -0.00977039 0.00000000
35 0.00000000 0.90553592 0.00000000 0.00000000 -0.85409009
36 0.00000000 0.16789000 0.00000000 0.00000000 0.35996464
37 0.00000000 0.10563398 0.00000000 0.00000000 -0.04787704
38 0.00000000 -1.14944151 0.00000000 0.00000000 5.17605937
39 0.00000000 0.41567886 0.00000000 0.00000000 1.03391921
40 0.32168868 0.00000000 0.01500537 -0.64838472 0.00000000
41 0.34631272 0.00000000 0.64838472 0.01500537 0.00000000
42 0.00000000 -0.63521322 0.00000000 0.00000000 -0.48865419
43 -1.15564769 0.00000000 -0.05506849 2.37951880 0.00000000
44 -1.24410814 0.00000000 -2.37951880 -0.05506849 0.00000000
45 0.00000000 2.26580472 0.00000000 0.00000000 1.73997089
46 0.59328944 0.00000000 0.03716603 -1.60595016 0.00000000
47 0.63870349 0.00000000 1.60595016 0.03716603 0.00000000
48 0.00000000 -1.28963623 0.00000000 0.00000000 -4.57910238
49 0.00000000 0.00538970 0.00000000 0.00000000 0.01232525
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00350675 0.00000000 0.00017308 -0.00747880 0.00000000
52 0.00000000 0.00538970 0.00000000 0.00000000 0.01232525
53 -0.00377518 0.00000000 0.00747880 0.00017308 0.00000000
54 0.00000000 -0.00118564 0.00000000 0.00000000 -0.01305723
55 0.00000000 0.06195801 0.00000000 0.00000000 -0.15395622
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00602498 0.00000000 -0.00058237 0.02516434 0.00000000
58 0.00000000 0.06195801 0.00000000 0.00000000 -0.15395622
59 0.00648617 0.00000000 -0.02516434 -0.00058237 0.00000000
60 0.00000000 0.09711117 0.00000000 0.00000000 0.57858849
61 0.46662021 0.00000000 0.02173963 -0.93937318 0.00000000
62 0.22465248 0.00000000 0.42010046 0.00972226 0.00000000
63 0.00000000 -0.41279378 0.00000000 0.00000000 -0.30420549
64 0.20867890 0.00000000 0.00972226 -0.42010046 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.21233706 0.00000000 0.00977038 -0.42217983 0.00000000
67 0.50233822 0.00000000 0.93937318 0.02173963 0.00000000
68 0.00000000 -0.41279378 0.00000000 0.00000000 -0.30420549
69 0.22859066 0.00000000 0.42217983 0.00977038 0.00000000
70 0.00000000 -0.90553599 0.00000000 0.00000000 -0.85408911
11 12 13 14 15
1 -1.95553252 -1.90856701 0.00000000 0.00000000 0.41483837
2 -0.94139200 -1.32897841 0.00000000 0.00000000 0.27627933
3 4.38258304 7.93216937 0.00000000 0.00000000 -1.23201144
4 -0.28376876 -1.02428341 0.00000000 0.00000000 0.16954767
5 0.00000000 0.00000000 -1.41396311 0.26740648 0.00000000
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63 2.51124762 -1.66032871 0.00000000 0.00000000 0.53648682
64 0.00000000 0.00000000 -1.11223058 -0.14983293 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.01546754 -0.00208369 0.00000000
67 0.00000000 0.00000000 0.33503662 -2.48702318 0.00000000
68 2.51124762 -1.66032871 0.00000000 0.00000000 0.53648682
69 0.00000000 0.00000000 0.00208369 -0.01546754 0.00000000
70 3.56398351 -2.12480964 0.00000000 0.00000000 1.31756254
61 62 63 64 65
1 0.00000000 0.00000000 -8.51533773 -1.90560157 0.00000000
2 0.00000000 0.00000000 2.21352545 -3.04430503 0.00000000
3 0.00000000 0.00000000 5.42088658 0.77703390 0.00000000
4 0.00000000 0.00000000 2.32774491 0.58205093 0.00000000
5 0.87863476 -0.17397564 0.00000000 0.00000000 0.88135988
6 -0.17397564 -0.87863476 0.00000000 0.00000000 0.04408329
7 0.00000000 0.00000000 1.02479962 5.58816388 0.00000000
8 -6.00364468 1.18876235 0.00000000 0.00000000 -5.95998092
9 1.18876235 6.00364468 0.00000000 0.00000000 -0.29810245
10 0.00000000 0.00000000 -4.72746025 -23.76091989 0.00000000
11 0.40687865 -0.08056473 0.00000000 0.00000000 0.57431002
12 -0.08056473 -0.40687865 0.00000000 0.00000000 0.02872547
13 0.00000000 0.00000000 0.28192785 -0.33378031 0.00000000
14 0.00000000 0.00000000 0.39243541 0.24935774 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.06987470 0.01383566 0.00000000 0.00000000 0.19936069
17 0.00000000 0.00000000 0.39243541 0.24935774 0.00000000
18 0.01383566 0.06987470 0.00000000 0.00000000 0.00997149
19 0.00000000 0.00000000 0.38430510 0.18290978 0.00000000
20 0.00000000 0.00000000 -0.49433555 -0.39848753 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.04541468 -0.00899241 0.00000000 0.00000000 0.16650275
23 0.00000000 0.00000000 -0.49433555 -0.39848753 0.00000000
24 -0.00899241 -0.04541468 0.00000000 0.00000000 0.00832803
25 0.00000000 0.00000000 -0.81542050 -4.83722518 0.00000000
26 3.42368843 -0.67791352 0.00000000 0.00000000 3.21434385
27 -0.30317214 -1.53112001 0.00000000 0.00000000 0.07189985
28 0.00000000 0.00000000 1.33660635 4.63612783 0.00000000
29 1.53112001 -0.30317214 0.00000000 0.00000000 1.43749827
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.48356070 -0.29375508 0.00000000 0.00000000 1.91180368
32 -0.67791352 -3.42368843 0.00000000 0.00000000 0.16077296
33 0.00000000 0.00000000 1.33660635 4.63612783 0.00000000
34 -0.29375508 -1.48356070 0.00000000 0.00000000 0.09562335
35 0.00000000 0.00000000 2.29783368 8.39102084 0.00000000
36 0.00000000 0.00000000 -8.51533343 1.90559033 0.00000000
37 0.00000000 0.00000000 2.21352016 3.04430800 0.00000000
38 0.00000000 0.00000000 5.42088204 -0.77702677 0.00000000
39 0.00000000 0.00000000 2.32774411 -0.58204785 0.00000000
40 0.87863542 -0.17397577 0.00000000 0.00000000 -0.88135920
41 -0.17397577 -0.87863542 0.00000000 0.00000000 -0.04408325
42 0.00000000 0.00000000 -1.02480731 5.58816250 0.00000000
43 -6.00364912 1.18876323 0.00000000 0.00000000 5.95997608
44 1.18876323 6.00364912 0.00000000 0.00000000 0.29810221
45 0.00000000 0.00000000 4.72749354 -23.76091371 0.00000000
46 0.40687910 -0.08056482 0.00000000 0.00000000 -0.57430969
47 -0.08056482 -0.40687910 0.00000000 0.00000000 -0.02872545
48 0.00000000 0.00000000 -0.28192718 -0.33378064 0.00000000
49 0.00000000 0.00000000 0.39243528 -0.24935724 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.06987446 -0.01383562 0.00000000 0.00000000 0.19936072
52 0.00000000 0.00000000 0.39243528 -0.24935724 0.00000000
53 -0.01383562 -0.06987446 0.00000000 0.00000000 0.00997149
54 0.00000000 0.00000000 0.38430550 -0.18290922 0.00000000
55 0.00000000 0.00000000 -0.49433542 0.39848691 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.04541486 0.00899245 0.00000000 0.00000000 0.16650272
58 0.00000000 0.00000000 -0.49433542 0.39848691 0.00000000
59 0.00899245 0.04541486 0.00000000 0.00000000 0.00832803
60 0.00000000 0.00000000 -0.81542637 4.83722405 0.00000000
61 3.42369080 -0.67791399 0.00000000 0.00000000 -3.21434108
62 -0.30317235 -1.53112107 0.00000000 0.00000000 -0.07189979
63 0.00000000 0.00000000 -1.33661300 4.63612605 0.00000000
64 1.53112107 -0.30317235 0.00000000 0.00000000 -1.43749703
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.48356228 -0.29375539 0.00000000 0.00000000 -1.91180248
67 -0.67791399 -3.42369080 0.00000000 0.00000000 -0.16077282
68 0.00000000 0.00000000 -1.33661300 4.63612605 0.00000000
69 -0.29375539 -1.48356228 0.00000000 0.00000000 -0.09562329
70 0.00000000 0.00000000 -2.29784611 8.39101789 0.00000000
66 67 68 69 70
1 0.00000000 4.50313604 0.03303831 -54.60129400 -59.80976144
2 0.00000000 -1.42534017 1.04473778 26.73898388 28.50181946
3 0.00000000 -2.89527056 0.85512525 31.86599795 37.34408675
4 0.00000000 -1.19358723 0.32770163 15.49024107 16.62574747
5 0.04408329 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.88135988 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 -0.06054693 -1.94391540 0.02371724 0.89974858
8 -0.29810245 0.00000000 0.00000000 0.00000000 0.00000000
9 5.95998092 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 -2.88003597 7.47281609 -0.14730238 -3.16259988
11 0.02872547 0.00000000 0.00000000 0.00000000 0.00000000
12 -0.57431002 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 0.47457649 1.57041468 -0.05031537 1.46384726
14 0.00000000 -0.02996475 0.22737192 -3.52522733 -3.80518543
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00997149 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 -0.02996475 0.22737192 -3.52522733 -3.80518543
18 -0.19936069 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 -0.63815233 1.43033591 -3.61109768 -3.31973725
20 0.00000000 0.09055325 0.35324519 -3.25308076 -3.74750021
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00832803 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 0.09055325 0.35324519 -3.25308076 -3.74750021
24 -0.16650275 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 0.90320791 3.81039020 -3.35098554 -3.06575771
26 0.16077296 0.00000000 0.00000000 0.00000000 0.00000000
27 -1.43749827 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325
29 0.07189985 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.09562335 0.00000000 0.00000000 0.00000000 0.00000000
32 -3.21434385 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 0.48182406 -1.19164024 0.11038993 0.59147325
34 -1.91180368 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 2.11807993 -0.14727005 0.05506252 2.23240619
36 0.00000000 4.50313507 -0.03303869 -54.60129506 59.80976044
37 0.00000000 -1.42534007 -1.04473769 26.73898439 -28.50181898
38 0.00000000 -2.89526996 -0.85512503 31.86599862 -37.34408617
39 0.00000000 -1.19358702 -0.32770153 15.49024136 -16.62574719
40 -0.04408325 0.00000000 0.00000000 0.00000000 0.00000000
41 0.88135920 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 0.06054692 -1.94391542 -0.02371725 0.89974858
43 0.29810221 0.00000000 0.00000000 0.00000000 0.00000000
44 -5.95997608 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 2.88003565 7.47281622 0.14730244 -3.16259988
46 -0.02872545 0.00000000 0.00000000 0.00000000 0.00000000
47 0.57430969 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 -0.47457638 1.57041468 0.05031534 1.46384726
49 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00997149 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 -0.02996470 -0.22737191 -3.52522740 3.80518537
53 -0.19936072 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 -0.63815230 -1.43033588 -3.61109774 3.31973719
55 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00832803 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 0.09055318 -0.35324520 -3.25308083 3.74750015
59 -0.16650272 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 0.90320771 -3.81039022 -3.35098560 3.06575765
61 -0.16077282 0.00000000 0.00000000 0.00000000 0.00000000
62 1.43749703 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
64 -0.07189979 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.09562329 0.00000000 0.00000000 0.00000000 0.00000000
67 3.21434108 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 -0.48182395 -1.19164028 -0.11038994 0.59147325
69 1.91180248 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.11807962 -0.14727013 -0.05506256 2.23240619
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.50528522
2 0.09407979
3 0.22948663
4 0.38693830
5 0.44051552
6 0.44051552
7 0.67709347
8 0.70932028
9 0.70932028
10 1.01548358
11 1.12087362
12 1.25758235
13 1.71587057
14 1.71587057
15 1.85241090
16 1.92048249
17 1.92048249
18 2.06990858
19 2.06990858
20 2.20919713
21 2.20919713
22 2.38561847
23 2.38561847
24 2.43791268
25 2.93289831
26 3.07415610
27 3.07415610
28 3.18408567
29 3.21132706
30 4.33469504
31 4.40475284
32 4.40475284
33 4.41817845
34 4.61846568
35 4.61846568
36 5.58100382
37 5.63664323
38 5.63664323
39 5.88790003
40 5.88790003
41 6.16522092
42 6.16522092
43 6.29657372
44 6.29657372
45 7.19186886
46 7.19186886
47 7.27176874
48 8.10350533
49 8.10350533
50 8.27949749
51 8.27949749
52 8.28238288
53 8.28238288
54 8.42223041
55 8.42223041
56 8.66239787
57 8.98967263
58 9.07947101
59 9.07947101
60 9.54404598
61 9.71297786
62 9.71297786
63 9.75518668
64 9.86423713
65 9.94905082
66 9.94905082
67 10.59460310
68 12.40482248
69 22.55429701
70 25.81276220
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.50528522
2 0.09407979
3 0.22948663
4 0.38693830
5 0.44051552
6 0.44051552
7 0.67709347
8 0.70932028
9 0.70932028
10 1.01548358
11 1.12087362
12 1.25758235
13 1.71587057
14 1.71587057
15 1.85241090
16 1.92048249
17 1.92048249
18 2.06990858
19 2.06990858
20 2.20919713
21 2.20919713
22 2.38561847
23 2.38561847
24 2.43791268
25 2.93289831
26 3.07415610
27 3.07415610
28 3.18408567
29 3.21132706
30 4.33469504
31 4.40475284
32 4.40475284
33 4.41817845
34 4.61846568
35 4.61846568
36 5.58100382
37 5.63664323
38 5.63664323
39 5.88790003
40 5.88790003
41 6.16522092
42 6.16522092
43 6.29657372
44 6.29657372
45 7.19186886
46 7.19186886
47 7.27176874
48 8.10350533
49 8.10350533
50 8.27949749
51 8.27949749
52 8.28238288
53 8.28238288
54 8.42223041
55 8.42223041
56 8.66239787
57 8.98967263
58 9.07947101
59 9.07947101
60 9.54404598
61 9.71297786
62 9.71297786
63 9.75518668
64 9.86423713
65 9.94905082
66 9.94905082
67 10.59460310
68 12.40482248
69 22.55429701
70 25.81276220
Total CPU time for UHF = 11.703 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.756 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 | 0.599365 | 16.309553 |
| 2 | 0.674343 | 18.349803 |
| 3 | 0.734772 | 19.994160 |
| 4 | 0.795542 | 21.647807 |
| 5 | 0.892224 | 24.278638 |
| 6 | 0.945801 | 25.736549 |
| 7 | 0.945801 | 25.736549 |
| 8 | 1.037352 | 28.227776 |
| 9 | 1.049261 | 28.551839 |
| 10 | 1.049261 | 28.551839 |
| 11 | 1.182379 | 32.174163 |
| 12 | 1.214605 | 33.051099 |
| 13 | 1.214605 | 33.051099 |
| 14 | 1.240684 | 33.760725 |
| 15 | 1.254401 | 34.133995 |
| 16 | 1.254401 | 34.133995 |
| 17 | 1.520769 | 41.382227 |
| 18 | 1.558266 | 42.402573 |
| 19 | 1.626159 | 44.250036 |
| 20 | 1.722164 | 46.862477 |
-------------------------------------------------------------
*** 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| -13.749511 -13.749511| -0.647323 -0.647323| 0.951712 0.951712| -14.365577 -14.365577|
| 2| 2.560041 2.560041| -0.399785 -0.399785| 0.981235 0.981235| 2.167759 2.167759|
| 3| 6.244649 6.244649| -0.327415 -0.327415| 0.989894 0.989894| 5.920543 5.920543|
| 4| 10.529127 10.529127| -0.814301 -0.814301| 0.966331 0.966331| 9.742244 9.742244|
| 5| 11.987038 11.987038| -0.663095 -0.663095| 0.980242 0.980242| 11.337044 11.337044|
| 6| 11.987038 11.987038| -0.663095 -0.663095| 0.980242 0.980242| 11.337044 11.337044|
| 7| 18.424652 18.424652| -1.454831 -1.454831| 0.785695 0.785695| 17.281598 17.281598|
| 8| 19.301588 19.301588| -0.885650 -0.885650| 0.956637 0.956637| 18.454343 18.454343|
| 9| 19.301588 19.301588| -0.885650 -0.885650| 0.956637 0.956637| 18.454343 18.454343|
| 10| 27.632716 27.632716| -1.003907 -1.003907| 0.905371 0.905371| 26.723807 26.723807|
| 11| 30.500525 30.500525| -2.038771 -2.038771| 0.288983 0.288983| 29.911354 29.911354|
| 12| 34.220559 34.220559| -5.367187 -5.367187| 0.057855 0.057855| 33.910039 33.910039|
| 13| 46.691216 46.691216| -1.327082 -1.327082| 0.446455 0.446455| 46.098734 46.098734|
| 14| 46.691216 46.691216| -1.327082 -1.327082| 0.446455 0.446455| 46.098734 46.098734|
| 15| 50.406668 50.406668| -1.705245 -1.705245| 0.719815 0.719815| 49.179207 49.179207|
| 16| 52.258990 52.258990| -1.495815 -1.495815| 0.619723 0.619723| 51.331999 51.331999|
| 17| 52.258990 52.258990| -1.495815 -1.495815| 0.619723 0.619723| 51.331999 51.331999|
| 18| 56.325081 56.325081| -0.931817 -0.931817| 0.195958 0.195958| 56.142484 56.142484|
| 19| 56.325081 56.325081| -0.931817 -0.931817| 0.195958 0.195958| 56.142484 56.142484|
| 20| 60.115316 60.115316| -0.902044 -0.902044| 0.788392 0.788392| 59.404151 59.404151|
| 21| 60.115316 60.115316| -0.902044 -0.902044| 0.788392 0.788392| 59.404151 59.404151|
| 22| 64.915985 64.915985| -1.861453 -1.861453| 0.848851 0.848851| 63.335889 63.335889|
| 23| 64.915985 64.915985| -1.861453 -1.861453| 0.848851 0.848851| 63.335889 63.335889|
| 24| 66.338983 66.338983| -3.448905 -3.448905| 0.518292 0.518292| 64.551442 64.551442|
| 25| 79.808228 79.808228| -0.409171 -0.409171| 0.644370 0.644370| 79.544570 79.544570|
| 26| 83.652048 83.652048| -2.710904 -2.710904| 0.526624 0.526624| 82.224421 82.224421|
| 27| 83.652048 83.652048| -2.710904 -2.710904| 0.526624 0.526624| 82.224421 82.224421|
| 28| 86.643384 86.643384| 1.472759 1.472759| 0.356249 0.356249| 87.168053 87.168053|
| 29| 87.384660 87.384660| 0.493836 0.493836| 0.183700 0.183700| 87.475378 87.475378|
| 30| 117.953060 117.953060| -0.185304 -0.185304| 0.320501 0.320501| 117.893670 117.893670|
| 31| 119.859430 119.859430| -1.154956 -1.154956| 0.713739 0.713739| 119.035093 119.035093|
| 32| 119.859430 119.859430| -1.154956 -1.154956| 0.713739 0.713739| 119.035093 119.035093|
| 33| 120.224759 120.224759| 0.293450 0.293450| 0.583769 0.583769| 120.396067 120.396067|
| 34| 125.674853 125.674853| -1.754452 -1.754452| 0.784102 0.784102| 124.299184 124.299184|
| 35| 125.674853 125.674853| -1.754452 -1.754452| 0.784102 0.784102| 124.299184 124.299184|
| 36| 151.866849 151.866849| -0.234973 -0.234973| 0.424149 0.424149| 151.767186 151.767186|
| 37| 153.380875 153.380875| -1.747430 -1.747430| 0.640986 0.640986| 152.260797 152.260797|
| 38| 153.380875 153.380875| -1.747430 -1.747430| 0.640986 0.640986| 152.260797 152.260797|
| 39| 160.217921 160.217921| -1.274721 -1.274721| 0.906788 0.906788| 159.062019 159.062019|
| 40| 160.217921 160.217921| -1.274721 -1.274721| 0.906788 0.906788| 159.062019 159.062019|
| 41| 167.764206 167.764206| -1.150434 -1.150434| 0.594451 0.594451| 167.080330 167.080330|
| 42| 167.764206 167.764206| -1.150434 -1.150434| 0.594451 0.594451| 167.080330 167.080330|
| 43| 171.338498 171.338498| -2.241181 -2.241181| 0.852343 0.852343| 169.428244 169.428244|
| 44| 171.338498 171.338498| -2.241181 -2.241181| 0.852343 0.852343| 169.428244 169.428244|
| 45| 195.700720 195.700720| -6.967912 -6.967912| 0.030495 0.030495| 195.488233 195.488233|
| 46| 195.700720 195.700720| -6.967912 -6.967912| 0.030495 0.030495| 195.488233 195.488233|
| 47| 197.874906 197.874906| 0.036806 0.036806| 0.301249 0.301249| 197.885994 197.885994|
| 48| 220.507612 220.507612| -0.706030 -0.706030| 0.111503 0.111503| 220.428888 220.428888|
| 49| 220.507612 220.507612| -0.706030 -0.706030| 0.111503 0.111503| 220.428888 220.428888|
| 50| 225.296602 225.296602| -0.193006 -0.193006| 0.111563 0.111563| 225.275070 225.275070|
| 51| 225.296602 225.296602| -0.193006 -0.193006| 0.111563 0.111563| 225.275070 225.275070|
| 52| 225.375118 225.375118| -3.691865 -3.691865| 0.791771 0.791771| 222.452004 222.452004|
| 53| 225.375118 225.375118| -3.691865 -3.691865| 0.791771 0.791771| 222.452004 222.452004|
| 54| 229.180563 229.180563| -2.697384 -2.697384| 0.433303 0.433303| 228.011777 228.011777|
| 55| 229.180563 229.180563| -2.697384 -2.697384| 0.433303 0.433303| 228.011777 228.011777|
| 56| 235.715852 235.715852| -1.914211 -1.914211| 0.818459 0.818459| 234.149150 234.149150|
| 57| 244.621452 244.621452| -2.512716 -2.512716| 0.302790 0.302790| 243.860626 243.860626|
| 58| 247.064991 247.064991| -2.167047 -2.167047| 0.090424 0.090424| 246.869038 246.869038|
| 59| 247.064991 247.064991| -2.167047 -2.167047| 0.090424 0.090424| 246.869038 246.869038|
| 60| 259.706719 259.706719| -5.808117 -5.808117| 0.424745 0.424745| 257.239753 257.239753|
| 61| 264.303590 264.303590| -3.243987 -3.243987| 0.470409 0.470409| 262.777588 262.777588|
| 62| 264.303590 264.303590| -3.243987 -3.243987| 0.470409 0.470409| 262.777588 262.777588|
| 63| 265.452150 265.452150| -2.950282 -2.950282| 0.487445 0.487445| 264.014049 264.014049|
| 64| 268.419564 268.419564| -2.771648 -2.771648| 0.526065 0.526065| 266.961497 266.961497|
| 65| 270.727463 270.727463| -3.514712 -3.514712| 0.131256 0.131256| 270.266136 270.266136|
| 66| 270.727463 270.727463| -3.514712 -3.514712| 0.131256 0.131256| 270.266136 270.266136|
| 67| 288.293835 288.293835| 26.107293 26.107293| 0.015850 0.015850| 288.707639 288.707639|
| 68| 337.552413 337.552413| 0.053801 0.053801| 0.525950 0.525950| 337.580710 337.580710|
| 69| 613.733682 613.733682| -0.760951 -0.760951| 0.836148 0.836148| 613.097414 613.097414|
| 70| 702.401036 702.401036| -0.402489 -0.402489| 0.901736 0.901736| 702.038098 702.038098|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -14.365577 eV
UG0W0 LUMO energy: 2.167759 eV
UG0W0 HOMO-LUMO gap : 16.533335 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -1.141725 au
RPA@UG0W0 correlation energy: -0.058387 au
GM@UG0W0 total energy : -1.190836 au
GM@UG0W0 correlation energy: -0.107498 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.230691 | 6.277424 |
| 2 | 0.406731 | 11.067720 |
| 3 | 0.456053 | 12.409825 |
| 4 | 0.538530 | 14.654160 |
| 5 | 0.551754 | 15.013981 |
| 6 | 0.551754 | 15.013981 |
| 7 | 0.570928 | 15.535744 |
| 8 | 0.672330 | 18.295028 |
| 9 | 0.672330 | 18.295028 |
| 10 | 0.685198 | 18.645184 |
| 11 | 0.805213 | 21.910954 |
| 12 | 0.854415 | 23.249817 |
| 13 | 0.854415 | 23.249817 |
| 14 | 0.869668 | 23.664868 |
| 15 | 0.898911 | 24.460607 |
| 16 | 0.898911 | 24.460607 |
| 17 | 1.174791 | 31.967696 |
| 18 | 1.213831 | 33.030022 |
| 19 | 1.234893 | 33.603137 |
| 20 | 1.331818 | 36.240602 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.632179 2.664008 0.722357
3 0.000000 -0.000000 -0.000002 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 -0.049452 1.330809 -0.000000 1.773499 0.794918
9 1.330809 0.049452 0.000000 1.773499 0.794918
10 -0.000000 0.000000 0.714993 0.511216 0.233523
11 -0.000000 0.000000 0.000003 0.000000 0.000000
12 0.000001 -0.000001 -0.000000 0.000000 0.000000
13 0.000001 0.000001 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 -0.009086 0.000083 0.000067
19 -0.000000 0.000000 -0.000000 0.000000 0.000000
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 6.277424 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.655989
1A -> 4A = -0.259853
1B -> 2B = -0.655989
1B -> 4B = 0.259853
-------------------------------------------------------------
Excitation n. 2: 11.067720 eV f = 0.7224 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.705319
1B -> 2B = 0.705319
-------------------------------------------------------------
Excitation n. 3: 12.409825 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.701763
1B -> 3B = 0.701763
-------------------------------------------------------------
Excitation n. 4: 14.654160 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706950
1B -> 3B = 0.706950
-------------------------------------------------------------
Excitation n. 5: 15.013981 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = 0.585442
1A -> 6A = -0.394088
1B -> 5B = -0.658790
1B -> 6B = -0.253068
-------------------------------------------------------------
Excitation n. 6: 15.013981 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.394088
1A -> 6A = -0.585442
1B -> 5B = -0.253068
1B -> 6B = 0.658790
-------------------------------------------------------------
Excitation n. 7: 15.535744 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.263698
1A -> 4A = 0.650640
1B -> 2B = -0.263698
1B -> 4B = -0.650640
-------------------------------------------------------------
Excitation n. 8: 18.295028 eV f = 0.7949 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.696395
1A -> 6A = 0.122507
1B -> 5B = -0.500135
1B -> 6B = -0.499838
-------------------------------------------------------------
Excitation n. 9: 18.295028 eV f = 0.7949 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.122507
1A -> 6A = -0.696395
1B -> 5B = 0.499838
1B -> 6B = -0.500135
-------------------------------------------------------------
Excitation n. 10: 18.645184 eV f = 0.2335 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.705951
1B -> 4B = -0.705951
-------------------------------------------------------------
Excitation n. 11: 21.910954 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = 0.702893
1B -> 7B = 0.702893
-------------------------------------------------------------
Excitation n. 12: 23.249817 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.665298
1A -> 9A = 0.236951
1B -> 8B = 0.658717
1B -> 9B = 0.254676
-------------------------------------------------------------
Excitation n. 13: 23.249817 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.236951
1A -> 9A = 0.665298
1B -> 8B = -0.254676
1B -> 9B = 0.658717
-------------------------------------------------------------
Excitation n. 14: 23.664868 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = -0.705574
1B -> 7B = 0.705574
-------------------------------------------------------------
Excitation n. 15: 24.460607 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.705836
1B -> 8B = -0.706647
-------------------------------------------------------------
Excitation n. 16: 24.460607 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 9A = -0.705836
1B -> 9B = 0.706647
-------------------------------------------------------------
Excitation n. 17: 31.967696 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = -0.701284
1B -> 10B = -0.701284
-------------------------------------------------------------
Excitation n. 18: 33.030022 eV f = 0.0001 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = 0.704914
1B -> 10B = -0.704914
-------------------------------------------------------------
Excitation n. 19: 33.603137 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = 0.702457
1B -> 11B = -0.702457
-------------------------------------------------------------
Excitation n. 20: 36.240602 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.705697
1B -> 11B = -0.705697
Thomas-Reiche-Kuhn sum rule = 2.545782
-------------------------------------------------------------------------------
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 = -1.0833375779
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 0.539 seconds
Total CPU time for QuAcK = 29.230 seconds
Reference in New Issue Copy Permalink