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sfBSE/output/H2/CIS/h2_cis_quack_18.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000118 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.424570 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 2.5511302694
------------------
Nuclear repulsion energy = 0.3919831190
------------------
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 = 1.144 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9954617686 | -0.5879842662 | 1.000000 |
| 2 | -1.0327202109 | -0.5267063136 | 0.015695 |
| 3 | -1.0346104206 | -0.5144277509 | 0.006288 |
| 4 | -1.0348968544 | -0.5127664681 | 0.005315 |
| 5 | -1.0351137144 | -0.5135627362 | 0.005256 |
| 6 | -1.0353397164 | -0.5150396377 | 0.005428 |
| 7 | -1.0355769293 | -0.5167916525 | 0.005555 |
| 8 | -1.0358221037 | -0.5187147525 | 0.005625 |
| 9 | -1.0360709954 | -0.5207705966 | 0.005641 |
| 10 | -1.0363188630 | -0.5229324859 | 0.005600 |
| 11 | -1.0365607985 | -0.5251729724 | 0.005502 |
| 12 | -1.0367920871 | -0.5274617363 | 0.005348 |
| 13 | -1.0370085629 | -0.5297662974 | 0.005144 |
| 14 | -1.0372069077 | -0.5320536096 | 0.004895 |
| 15 | -1.0373848487 | -0.5342918717 | 0.004609 |
| 16 | -1.0375412311 | -0.5364522162 | 0.004297 |
| 17 | -1.0376759666 | -0.5385100599 | 0.003966 |
| 18 | -1.0377898817 | -0.5404459889 | 0.003628 |
| 19 | -1.0378845014 | -0.5422461417 | 0.003290 |
| 20 | -1.0379618110 | -0.5439021296 | 0.002961 |
| 21 | -1.0380240288 | -0.5454105857 | 0.002645 |
| 22 | -1.0380734166 | -0.5467724635 | 0.002348 |
| 23 | -1.0381121363 | -0.5479922036 | 0.002072 |
| 24 | -1.0381421570 | -0.5490768728 | 0.001819 |
| 25 | -1.0381652042 | -0.5500353521 | 0.001589 |
| 26 | -1.0381827444 | -0.5508776233 | 0.001383 |
| 27 | -1.0381959914 | -0.5516141776 | 0.001200 |
| 28 | -1.0382059294 | -0.5522555528 | 0.001037 |
| 29 | -1.0382133417 | -0.5528119907 | 0.000894 |
| 30 | -1.0382188422 | -0.5532931998 | 0.000769 |
| 31 | -1.0382229063 | -0.5537082047 | 0.000660 |
| 32 | -1.0382258978 | -0.5540652651 | 0.000566 |
| 33 | -1.0382280926 | -0.5543718453 | 0.000484 |
| 34 | -1.0382296985 | -0.5546346220 | 0.000414 |
| 35 | -1.0382308706 | -0.5548595167 | 0.000354 |
| 36 | -1.0382317244 | -0.5550517441 | 0.000302 |
| 37 | -1.0382323453 | -0.5552158698 | 0.000257 |
| 38 | -1.0382327961 | -0.5553558712 | 0.000219 |
| 39 | -1.0382331230 | -0.5554751993 | 0.000186 |
| 40 | -1.0382333598 | -0.5555768379 | 0.000159 |
| 41 | -1.0382335312 | -0.5556633594 | 0.000135 |
| 42 | -1.0382336551 | -0.5557369761 | 0.000115 |
| 43 | -1.0382337446 | -0.5557995866 | 0.000097 |
| 44 | -1.0382338093 | -0.5558528174 | 0.000083 |
| 45 | -1.0382338560 | -0.5558980602 | 0.000070 |
| 46 | -1.0382338897 | -0.5559365037 | 0.000060 |
| 47 | -1.0382339140 | -0.5559691626 | 0.000051 |
| 48 | -1.0382339315 | -0.5559969022 | 0.000043 |
| 49 | -1.0382339442 | -0.5560204599 | 0.000037 |
| 50 | -1.0382339533 | -0.5560404633 | 0.000031 |
| 51 | -1.0382339598 | -0.5560574468 | 0.000026 |
| 52 | -1.0382339646 | -0.5560718650 | 0.000022 |
| 53 | -1.0382339680 | -0.5560841042 | 0.000019 |
| 54 | -1.0382339704 | -0.5560944932 | 0.000016 |
| 55 | -1.0382339722 | -0.5561033110 | 0.000014 |
| 56 | -1.0382339735 | -0.5561107949 | 0.000012 |
| 57 | -1.0382339744 | -0.5561171465 | 0.000010 |
| 58 | -1.0382339751 | -0.5561225369 | 0.000008 |
| 59 | -1.0382339755 | -0.5561271113 | 0.000007 |
| 60 | -1.0382339759 | -0.5561309932 | 0.000006 |
| 61 | -1.0382339761 | -0.5561342874 | 0.000005 |
| 62 | -1.0382339763 | -0.5561370828 | 0.000004 |
| 63 | -1.0382339764 | -0.5561394548 | 0.000004 |
| 64 | -1.0382339765 | -0.5561414677 | 0.000003 |
| 65 | -1.0382339766 | -0.5561431756 | 0.000003 |
| 66 | -1.0382339766 | -0.5561446249 | 0.000002 |
| 67 | -1.0382339767 | -0.5561458547 | 0.000002 |
| 68 | -1.0382339767 | -0.5561468981 | 0.000002 |
| 69 | -1.0382339767 | -0.5561477836 | 0.000001 |
| 70 | -1.0382339767 | -0.5561485348 | 0.000001 |
| 71 | -1.0382339767 | -0.5561491723 | 0.000001 |
| 72 | -1.0382339767 | -0.5561497132 | 0.000001 |
| 73 | -1.0382339767 | -0.5561501722 | 0.000001 |
| 74 | -1.0382339767 | -0.5561505616 | 0.000001 |
| 75 | -1.0382339767 | -0.5561508920 | 0.000001 |
| 76 | -1.0382339767 | -0.5561511724 | 0.000000 |
| 77 | -1.0382339768 | -0.5561514103 | 0.000000 |
| 78 | -1.0382339768 | -0.5561516121 | 0.000000 |
| 79 | -1.0382339768 | -0.5561517834 | 0.000000 |
| 80 | -1.0382339768 | -0.5561519287 | 0.000000 |
| 81 | -1.0382339768 | -0.5561520520 | 0.000000 |
| 82 | -1.0382339768 | -0.5561521567 | 0.000000 |
| 83 | -1.0382339768 | -0.5561522454 | 0.000000 |
| 84 | -1.0382339768 | -0.5561523208 | 0.000000 |
| 85 | -1.0382339768 | -0.5561523847 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.8817344759 au
One-electron a energy: -0.9408672380 au
One-electron b energy: -0.9408672380 au
Kinetic energy: 0.8640592089 au
Kinetic a energy: 0.4320296044 au
Kinetic b energy: 0.4320296044 au
Potential energy: -2.7457936848 au
Potential a energy: -1.3728968424 au
Potential b energy: -1.3728968424 au
-------------------------------------------------
Two-electron energy: 0.4515173802 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.4515173802 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.0076697648 au
Hartree aa energy: 0.2780761923 au
Hartree ab energy: 0.4515173802 au
Hartree bb energy: 0.2780761923 au
Exchange energy: -0.5561523847 au
Exchange a energy: -0.2780761923 au
Exchange b energy: -0.2780761923 au
-------------------------------------------------
Electronic energy: -1.4302170958 au
Nuclear repulsion: 0.3919831190 au
UHF energy: -1.0382339768 au
-------------------------------------------------
UHF HOMO a energy: -13.315887 eV
UHF LUMO a energy: 1.956878 eV
UHF HOMOa-LUMOa gap: 15.272765 eV
-------------------------------------------------
UHF HOMO b energy: -13.315887 eV
UHF LUMO b energy: 1.956878 eV
UHF HOMOb-LUMOb gap : 15.272765 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.529867
<S**2> (exact) : 0.000000
<S**2> : 0.335123
-------------------------------------------------
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 -0.38271046 -0.68991316 0.10063846 -0.15945178 0.00000000
2 0.02499824 -0.03146830 0.15206509 0.31202475 0.00000000
3 0.06712811 0.67086180 -1.28963485 -2.48105221 0.00000000
4 0.04583643 -1.25674166 0.45710557 2.50520203 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.25365665
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.35900008
7 -0.00521135 -0.03096514 -0.07523777 0.10663842 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.91842307
9 0.00000000 0.00000000 0.00000000 0.00000000 1.29984353
10 0.00458039 0.12431731 0.27221369 -0.39230681 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.46426869
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.65707915
13 -0.02284423 -0.03675047 -0.11178800 0.21080354 0.00000000
14 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00198352
17 -0.00087543 -0.00698557 0.01307930 0.01845619 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00280727
19 -0.00165352 -0.00685820 0.01058071 0.01736034 0.00000000
20 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00834869
23 -0.00035840 -0.06944507 0.14860017 0.26120190 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.01181590
25 -0.00474111 -0.06601660 0.14611421 0.25253791 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.36929510
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.23374204
28 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.16515379
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.16800308
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.52266310
33 -0.00200785 -0.02144787 -0.04467369 0.07040371 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.23777464
35 -0.00539680 -0.04791729 -0.11402742 0.15545570 0.00000000
36 -0.88122639 0.39977956 0.09500408 0.16600352 0.00000000
37 0.01482103 0.02551060 0.23127388 -0.15247815 0.00000000
38 0.02518653 -0.25426270 -2.18850108 1.44721475 0.00000000
39 0.00430420 0.91998259 1.78783383 -1.97861592 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.29425582
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.41646006
42 0.00352779 -0.01937569 0.02040646 0.16081930 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.06007947
44 0.00000000 0.00000000 0.00000000 0.00000000 1.50032973
45 -0.00614978 0.09252671 -0.06598658 -0.57947939 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.57671647
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.81622641
48 0.01735431 0.01218642 0.03069947 0.31813900 0.00000000
49 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00178757
52 -0.00085464 0.00235561 0.02010199 -0.00933415 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00252994
54 -0.00121129 0.00213649 0.01779104 -0.01021025 0.00000000
55 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00745508
58 -0.00025716 0.02937652 0.23845489 -0.13904473 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.01055117
60 -0.00371588 0.02413726 0.23135455 -0.13510680 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.42746064
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.27055740
63 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.19116621
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.19393991
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.60498474
68 0.00168522 -0.01408769 0.00874665 0.10208300 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.27448301
70 0.00462737 -0.03307180 0.03237788 0.23584155 0.00000000
6 7 8 9 10
1 0.00000000 0.12148169 0.00000000 0.00000000 0.37742840
2 0.00000000 0.10122634 0.00000000 0.00000000 -0.24830923
3 0.00000000 -1.23301436 0.00000000 0.00000000 1.95136083
4 0.00000000 0.40774882 0.00000000 0.00000000 0.99184360
5 -0.35900008 0.00000000 0.05230859 0.66848395 0.00000000
6 -0.25365665 0.00000000 -0.66848395 0.05230859 0.00000000
7 0.00000000 0.55112897 0.00000000 0.00000000 0.77787734
8 1.29984353 0.00000000 -0.19104518 -2.44148508 0.00000000
9 0.91842307 0.00000000 2.44148508 -0.19104518 0.00000000
10 0.00000000 -1.99232475 0.00000000 0.00000000 -2.91746145
11 -0.65707915 0.00000000 0.11619855 1.48497354 0.00000000
12 -0.46426869 0.00000000 -1.48497354 0.11619855 0.00000000
13 0.00000000 1.04369923 0.00000000 0.00000000 3.08118208
14 0.00000000 0.00618722 0.00000000 0.00000000 0.01196090
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00280727 0.00000000 -0.00017012 -0.00217408 0.00000000
17 0.00000000 0.00618722 0.00000000 0.00000000 0.01196090
18 -0.00198352 0.00000000 0.00217408 -0.00017012 0.00000000
19 0.00000000 0.01939367 0.00000000 0.00000000 -0.02729413
20 0.00000000 0.10639414 0.00000000 0.00000000 -0.12155570
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01181590 0.00000000 0.00065580 0.00838087 0.00000000
23 0.00000000 0.10639414 0.00000000 0.00000000 -0.12155570
24 0.00834869 0.00000000 -0.00838087 0.00065580 0.00000000
25 0.00000000 0.09955382 0.00000000 0.00000000 0.08235831
26 -0.52266310 0.00000000 0.07588519 0.96978406 0.00000000
27 -0.16515379 0.00000000 -0.43370062 0.03393689 0.00000000
28 0.00000000 0.35160457 0.00000000 0.00000000 0.49616540
29 -0.23374204 0.00000000 0.03393689 0.43370062 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.23777464 0.00000000 0.03390333 0.43327168 0.00000000
32 -0.36929510 0.00000000 -0.96978406 0.07588519 0.00000000
33 0.00000000 0.35160457 0.00000000 0.00000000 0.49616540
34 -0.16800308 0.00000000 -0.43327168 0.03390333 0.00000000
35 0.00000000 0.80599859 0.00000000 0.00000000 1.13229835
36 0.00000000 0.17856138 0.00000000 0.00000000 -0.58587652
37 0.00000000 0.06940590 0.00000000 0.00000000 0.12477388
38 0.00000000 -0.99339520 0.00000000 0.00000000 -1.42925545
39 0.00000000 0.36835059 0.00000000 0.00000000 -1.04291941
40 -0.41646006 0.00000000 -0.04420041 -0.56486447 0.00000000
41 -0.29425582 0.00000000 0.56486447 -0.04420041 0.00000000
42 0.00000000 -0.56855306 0.00000000 0.00000000 0.70457707
43 1.50032973 0.00000000 0.16086888 2.05584339 0.00000000
44 1.06007947 0.00000000 -2.05584339 0.16086888 0.00000000
45 0.00000000 2.04898260 0.00000000 0.00000000 -2.64187940
46 -0.81622641 0.00000000 -0.10342657 -1.32175242 0.00000000
47 -0.57671647 0.00000000 1.32175242 -0.10342657 0.00000000
48 0.00000000 -1.18029781 0.00000000 0.00000000 2.97621205
49 0.00000000 0.00585602 0.00000000 0.00000000 -0.01652505
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00252994 0.00000000 -0.00018081 -0.00231067 0.00000000
52 0.00000000 0.00585602 0.00000000 0.00000000 -0.01652505
53 0.00178757 0.00000000 0.00231067 -0.00018081 0.00000000
54 0.00000000 0.01736773 0.00000000 0.00000000 0.02395722
55 0.00000000 0.08672277 0.00000000 0.00000000 0.04182918
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01055117 0.00000000 0.00052318 0.00668610 0.00000000
58 0.00000000 0.08672277 0.00000000 0.00000000 0.04182918
59 -0.00745508 0.00000000 -0.00668610 0.00052318 0.00000000
60 0.00000000 0.08660399 0.00000000 0.00000000 -0.15566286
61 -0.60498474 0.00000000 -0.06399570 -0.81784082 0.00000000
62 -0.19116621 0.00000000 0.36574953 -0.02861975 0.00000000
63 0.00000000 -0.36229764 0.00000000 0.00000000 0.45020298
64 -0.27055740 0.00000000 -0.02861975 -0.36574953 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.27448301 0.00000000 -0.02851247 -0.36437852 0.00000000
67 -0.42746064 0.00000000 0.81784082 -0.06399570 0.00000000
68 0.00000000 -0.36229764 0.00000000 0.00000000 0.45020298
69 -0.19393991 0.00000000 0.36437852 -0.02851247 0.00000000
70 0.00000000 -0.83012491 0.00000000 0.00000000 1.02305790
11 12 13 14 15
1 1.39311212 2.45645881 0.49538587 0.00000000 0.00000000
2 0.53788465 1.48732983 0.14105042 0.00000000 0.00000000
3 -2.26434883 -7.64367616 -1.08345718 0.00000000 0.00000000
4 0.10154976 0.81137588 0.04382604 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.84005401 0.99623255
6 0.00000000 0.00000000 0.00000000 -0.99623255 0.84005401
7 -0.14327379 -0.13257975 1.41492226 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -3.17678006 -3.76739074
9 0.00000000 0.00000000 0.00000000 3.76739074 -3.17678006
10 0.54952025 0.51817992 -5.37802163 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.56768866 0.67323042
12 0.00000000 0.00000000 0.00000000 -0.67323042 0.56768866
13 0.38699640 -1.31936939 1.12203925 0.00000000 0.00000000
14 0.03546438 0.04218540 0.00230390 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.02028827 0.02406016
17 0.03546438 0.04218540 0.00230390 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.02406016 0.02028827
19 0.01868890 0.06370697 0.03592585 0.00000000 0.00000000
20 0.42388309 1.00464535 0.13408810 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.14979913 -0.17764901
23 0.42388309 1.00464535 0.13408810 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.17764901 -0.14979913
25 0.51130553 0.83145879 0.09511854 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.23945213 1.46988472
27 0.00000000 0.00000000 0.00000000 -0.65735243 0.55429984
28 -0.08394755 -0.07752922 0.91667946 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.55429984 0.65735243
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61 0.00000000 -3.15240890 -2.39807764 0.07772382 -3.34611793
62 0.00000000 1.07245292 -1.40980012 1.49642943 0.03475915
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64 0.00000000 -1.40980012 -1.07245292 0.03475915 -1.49642943
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68 -1.79132728 0.00000000 0.00000000 0.00000000 0.00000000
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66 67 68 69 70
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2 -1.26168388 -2.41033907 -0.47597551 26.39956729 27.35463709
3 -5.41625367 -6.53498499 -0.37426699 31.77344896 34.51660525
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28 -1.64792778 -0.57814223 0.09719155 0.13600307 0.48898207
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35 -2.66327498 -0.68985343 1.96207614 0.02359194 1.24405381
36 -9.72487435 8.60551179 -1.41865145 -54.57634667 56.88394050
37 1.68003278 -2.12876345 0.47747349 26.53619148 -27.22178583
38 6.49450965 -5.40975664 0.37105847 31.94577447 -34.35643106
39 2.50971731 -2.34867952 0.12990068 15.46309477 -15.75341908
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45 7.59759408 -0.51805258 -0.36972294 0.17819287 -2.71522591
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.01721178 -0.03012665 1.14214259 0.05186083 0.48274863
49 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.46798076 -0.17647753 -0.06045576 -3.52947550 3.64853543
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.62476206 -0.73871207 -0.05429896 -3.49944106 3.60235988
55 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.59394963 0.37572148 -0.02401188 -3.27379649 3.52434694
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -2.24481376 0.64221895 -1.87214056 -3.29384249 3.76047505
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -1.70811144 0.30206937 0.07128886 -0.13841177 0.48837698
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -2.69449037 0.24875707 1.90674570 -0.03004654 1.24407802
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.88122639 -0.39977956 0.09500408 0.16600352 0.00000000
2 0.01482103 -0.02551060 0.23127388 -0.15247815 0.00000000
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4 0.00430420 -0.91998259 1.78783383 -1.97861592 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.16464489
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7 -0.00352779 -0.01937569 -0.02040646 -0.16081930 0.00000000
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14 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
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16 0.00000000 0.00000000 0.00000000 0.00000000 0.00100020
17 -0.00085464 -0.00235561 0.02010199 -0.00933415 0.00000000
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19 -0.00121129 -0.00213649 0.01779104 -0.01021025 0.00000000
20 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
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23 -0.00025716 -0.02937652 0.23845489 -0.13904473 0.00000000
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25 -0.00371588 -0.02413726 0.23135455 -0.13510680 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.31353581
28 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
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33 -0.00168522 -0.01408769 -0.00874665 -0.10208300 0.00000000
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52 -0.00087543 0.00698557 0.01307930 0.01845619 0.00000000
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54 -0.00165352 0.00685820 0.01058071 0.01736034 0.00000000
55 -0.00035840 0.06944507 0.14860017 0.26120190 0.00000000
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69 0.00000000 0.00000000 0.00000000 0.00000000 0.27554547
70 0.00539680 -0.04791729 0.11402742 -0.15545570 0.00000000
6 7 8 9 10
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3 0.00000000 0.99339520 0.00000000 0.00000000 -1.42925545
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5 -0.48261530 0.00000000 0.02376955 -0.56609236 0.00000000
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8 1.73865914 0.00000000 -0.08651007 2.06031232 0.00000000
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26 -0.70108738 0.00000000 0.03441481 -0.81961861 0.00000000
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36 0.00000000 -0.12148169 0.00000000 0.00000000 0.37742840
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39 0.00000000 -0.40774882 0.00000000 0.00000000 0.99184360
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44 -0.51388505 0.00000000 -2.44679231 -0.10273790 0.00000000
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46 -0.76145706 0.00000000 -0.06248781 1.48820153 0.00000000
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48 0.00000000 1.04369923 0.00000000 0.00000000 -3.08118208
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11 12 13 14 15
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63 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00000000 -0.75159410 -1.15210326 0.40505661 1.81324534
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 -0.73756909 -1.13060463 0.40739433 1.82371021
67 0.00000000 2.57618121 -1.68061549 -4.05453985 0.90573411
68 -1.84330159 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00000000 1.13060463 -0.73756909 -1.82371021 0.40739433
70 -3.71976869 0.00000000 0.00000000 0.00000000 0.00000000
66 67 68 69 70
1 9.72487435 -8.60551179 -1.41865145 -54.57634667 -56.88394051
2 -1.68003278 2.12876345 0.47747349 26.53619148 27.22178583
3 -6.49450965 5.40975664 0.37105847 31.94577447 34.35643107
4 -2.50971731 2.34867952 0.12990068 15.46309477 15.75341908
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 -2.01732091 0.19501954 0.66701584 0.10460808 0.66252290
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 7.59759408 -0.51805258 0.36972294 -0.17819287 -2.71522591
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.01721178 -0.03012665 -1.14214259 -0.05186083 0.48274863
14 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.46798076 0.17647753 -0.06045576 -3.52947550 -3.64853543
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.62476206 0.73871207 -0.05429896 -3.49944106 -3.60235988
20 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.59394963 -0.37572148 -0.02401188 -3.27379649 -3.52434694
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 2.24481376 -0.64221895 -1.87214056 -3.29384249 -3.76047505
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
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 -1.70811144 0.30206937 -0.07128886 0.13841177 0.48837698
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 -2.69449037 0.24875707 -1.90674570 0.03004654 1.24407802
36 -8.02197602 -10.29286728 1.42002029 -54.29175641 57.15818075
37 1.26168388 2.41033907 -0.47597551 26.39956729 -27.35463709
38 5.41625367 6.53498499 -0.37426699 31.77344896 -34.51660525
39 2.04873335 2.78192684 -0.12971120 15.38432903 -15.83117294
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 -1.96272414 -0.52575550 0.65396586 -0.10137692 0.66291084
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 7.48328072 1.76552466 0.46858571 0.16467020 -2.71571355
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.03424738 0.02880112 -1.14929966 0.05441656 0.48242971
49 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.43922549 0.26239494 0.06023027 -3.51109963 3.66612220
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.46350498 0.84508222 0.05410288 -3.48130150 3.61974307
55 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.52221833 -0.47835533 0.02445840 -3.25595183 3.54058604
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -2.08037734 -1.01761433 1.87218596 -3.27510158 3.77686620
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
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 -1.64792778 -0.57814223 -0.09719155 -0.13600307 0.48898207
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -2.66327498 -0.68985343 -1.96207614 -0.02359194 1.24405381
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.48934983
2 0.07191394
3 0.23861193
4 0.35680429
5 0.43331838
6 0.43331838
7 0.62647079
8 0.67303263
9 0.67303263
10 0.97161958
11 1.15131226
12 1.23852775
13 1.73225349
14 1.73542189
15 1.73542189
16 1.94412862
17 1.94412862
18 1.98970015
19 1.98970015
20 2.04662657
21 2.04662657
22 2.27543310
23 2.27543310
24 2.35833211
25 2.72368995
26 2.85671372
27 2.85671372
28 3.08223764
29 3.13576611
30 3.93152900
31 4.43385912
32 4.43385912
33 4.45108055
34 4.55290680
35 4.55290680
36 4.98557540
37 5.68605595
38 5.68605595
39 5.72129903
40 5.72129903
41 6.00456724
42 6.00456724
43 6.13915853
44 6.13915853
45 6.30599267
46 6.55906991
47 6.55906991
48 7.63940860
49 7.63940860
50 8.09489862
51 8.09489862
52 8.24465327
53 8.24465327
54 8.29718470
55 8.29718470
56 8.60311174
57 8.60311174
58 8.62733856
59 9.07771660
60 9.21333265
61 9.64221965
62 9.68045387
63 9.68045387
64 9.79409634
65 9.79409634
66 9.80610225
67 9.97659696
68 10.75374166
69 22.61256424
70 23.99460212
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.48934983
2 0.07191394
3 0.23861193
4 0.35680429
5 0.43331838
6 0.43331838
7 0.62647079
8 0.67303263
9 0.67303263
10 0.97161958
11 1.15131226
12 1.23852775
13 1.73225349
14 1.73542189
15 1.73542189
16 1.94412862
17 1.94412862
18 1.98970015
19 1.98970015
20 2.04662657
21 2.04662657
22 2.27543310
23 2.27543310
24 2.35833211
25 2.72368995
26 2.85671372
27 2.85671372
28 3.08223764
29 3.13576611
30 3.93152900
31 4.43385912
32 4.43385912
33 4.45108055
34 4.55290680
35 4.55290680
36 4.98557540
37 5.68605595
38 5.68605595
39 5.72129903
40 5.72129903
41 6.00456724
42 6.00456724
43 6.13915853
44 6.13915853
45 6.30599267
46 6.55906991
47 6.55906991
48 7.63940860
49 7.63940860
50 8.09489862
51 8.09489862
52 8.24465327
53 8.24465327
54 8.29718470
55 8.29718470
56 8.60311174
57 8.60311174
58 8.62733856
59 9.07771660
60 9.21333265
61 9.64221965
62 9.68045387
63 9.68045387
64 9.79409634
65 9.79409634
66 9.80610225
67 9.97659696
68 10.75374166
69 22.61256424
70 23.99460212
Total CPU time for UHF = 6.848 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.070 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.192823 | 5.246980 |
| 2 | 0.339290 | 9.232554 |
| 3 | 0.433238 | 11.788998 |
| 4 | 0.489542 | 13.321124 |
| 5 | 0.523082 | 14.233798 |
| 6 | 0.523082 | 14.233798 |
| 7 | 0.560672 | 15.256657 |
| 8 | 0.617214 | 16.795251 |
| 9 | 0.623835 | 16.975415 |
| 10 | 0.623835 | 16.975415 |
| 11 | 0.748250 | 20.360911 |
| 12 | 0.808864 | 22.010299 |
| 13 | 0.818869 | 22.282573 |
| 14 | 0.818869 | 22.282573 |
| 15 | 0.856843 | 23.315892 |
| 16 | 0.856843 | 23.315892 |
| 17 | 1.125070 | 30.614726 |
| 18 | 1.157349 | 31.493062 |
| 19 | 1.232751 | 33.544861 |
| 20 | 1.281864 | 34.881283 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.708877 2.920260 0.660544
3 0.000000 -0.000000 -0.071306 0.005085 0.001469
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 0.000000 0.000000 0.376897 0.142051 0.058451
9 -0.546711 -1.247162 0.000000 1.854306 0.771187
10 1.247162 -0.546711 -0.000000 1.854306 0.771187
11 -0.000000 -0.000000 -0.314423 0.098862 0.049316
12 0.000000 -0.000000 -0.000000 0.000000 0.000000
13 -0.001639 0.072498 -0.000000 0.005259 0.002871
14 -0.072498 -0.001639 -0.000000 0.005259 0.002871
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 -0.091362 0.008347 0.006440
19 0.000000 -0.000000 0.069691 0.004857 0.003992
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.246980 eV f = 0.0000 <S**2> = 1.3187
-------------------------------------------------------------
1A -> 2A = 0.663559
1A -> 4A = 0.236335
1B -> 2B = -0.663559
1B -> 4B = 0.236335
-------------------------------------------------------------
Excitation n. 2: 9.232554 eV f = 0.6605 <S**2> = 0.0862
-------------------------------------------------------------
1A -> 2A = 0.679525
1A -> 3A = 0.181853
1B -> 2B = 0.679525
1B -> 3B = -0.181853
-------------------------------------------------------------
Excitation n. 3: 11.788998 eV f = 0.0015 <S**2> = 1.7211
-------------------------------------------------------------
1A -> 2A = 0.188664
1A -> 3A = -0.675582
1B -> 2B = 0.188664
1B -> 3B = 0.675582
-------------------------------------------------------------
Excitation n. 4: 13.321124 eV f = 0.0000 <S**2> = 0.7027
-------------------------------------------------------------
1A -> 2A = 0.100052
1A -> 3A = 0.669158
1A -> 4A = -0.198801
1B -> 2B = -0.100052
1B -> 3B = 0.669158
1B -> 4B = -0.198801
-------------------------------------------------------------
Excitation n. 5: 14.233798 eV f = 0.0000 <S**2> = 1.7728
-------------------------------------------------------------
1A -> 5A = 0.276831
1A -> 6A = 0.646206
1B -> 5B = 0.685728
1B -> 6B = -0.154902
-------------------------------------------------------------
Excitation n. 6: 14.233798 eV f = 0.0000 <S**2> = 1.7728
-------------------------------------------------------------
1A -> 5A = -0.646206
1A -> 6A = 0.276831
1B -> 5B = -0.154902
1B -> 6B = -0.685728
-------------------------------------------------------------
Excitation n. 7: 15.256657 eV f = 0.0000 <S**2> = 1.2983
-------------------------------------------------------------
1A -> 2A = -0.220818
1A -> 3A = 0.224779
1A -> 4A = 0.628634
1B -> 2B = 0.220818
1B -> 3B = 0.224779
1B -> 4B = 0.628634
-------------------------------------------------------------
Excitation n. 8: 16.795251 eV f = 0.0585 <S**2> = 0.2292
-------------------------------------------------------------
1A -> 4A = -0.701475
1B -> 4B = 0.701475
-------------------------------------------------------------
Excitation n. 9: 16.975415 eV f = 0.7712 <S**2> = 0.2655
-------------------------------------------------------------
1A -> 5A = -0.361164
1A -> 6A = -0.599054
1B -> 5B = 0.697015
-------------------------------------------------------------
Excitation n. 10: 16.975415 eV f = 0.7712 <S**2> = 0.2655
-------------------------------------------------------------
1A -> 5A = -0.599054
1A -> 6A = 0.361164
1B -> 6B = 0.697015
-------------------------------------------------------------
Excitation n. 11: 20.360911 eV f = 0.0493 <S**2> = 1.7584
-------------------------------------------------------------
1A -> 7A = -0.695020
1B -> 7B = -0.695020
-------------------------------------------------------------
Excitation n. 12: 22.010299 eV f = 0.0000 <S**2> = 0.2230
-------------------------------------------------------------
1A -> 7A = -0.701153
1B -> 7B = 0.701153
-------------------------------------------------------------
Excitation n. 13: 22.282573 eV f = 0.0029 <S**2> = 1.7332
-------------------------------------------------------------
1A -> 8A = -0.697284
1B -> 8B = 0.698228
-------------------------------------------------------------
Excitation n. 14: 22.282573 eV f = 0.0029 <S**2> = 1.7332
-------------------------------------------------------------
1A -> 9A = -0.697284
1B -> 9B = -0.698228
-------------------------------------------------------------
Excitation n. 15: 23.315892 eV f = 0.0000 <S**2> = 0.2280
-------------------------------------------------------------
1A -> 8A = -0.698472
1B -> 8B = -0.701248
-------------------------------------------------------------
Excitation n. 16: 23.315892 eV f = 0.0000 <S**2> = 0.2280
-------------------------------------------------------------
1A -> 9A = 0.698472
1B -> 9B = -0.701248
-------------------------------------------------------------
Excitation n. 17: 30.614726 eV f = 0.0000 <S**2> = 1.7611
-------------------------------------------------------------
1A -> 10A = 0.693925
1B -> 10B = 0.693925
-------------------------------------------------------------
Excitation n. 18: 31.493062 eV f = 0.0064 <S**2> = 0.2838
-------------------------------------------------------------
1A -> 10A = 0.694521
1A -> 11A = -0.109912
1B -> 10B = -0.694521
1B -> 11B = 0.109912
-------------------------------------------------------------
Excitation n. 19: 33.544861 eV f = 0.0040 <S**2> = 1.5800
-------------------------------------------------------------
1A -> 10A = -0.106614
1A -> 11A = -0.692397
1B -> 10B = 0.106614
1B -> 11B = 0.692397
-------------------------------------------------------------
Excitation n. 20: 34.881283 eV f = 0.0000 <S**2> = 0.8597
-------------------------------------------------------------
1A -> 11A = 0.649996
1A -> 12A = -0.261573
1B -> 11B = 0.649996
1B -> 12B = -0.261573
Thomas-Reiche-Kuhn sum rule = 2.328326
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 23.071 seconds
Reference in New Issue Copy Permalink