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sfBSE/output/H2/CIS/h2_cis_quack_61.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
209 significant shell pairs computed in 0.000093 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 2.835058 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 1
Number of spin-down electron 1
Total number of electron 2
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 6.6140414391
------------------
Nuclear repulsion energy = 0.1511934888
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 6
Exponents Contraction
82.6400000000 0.0020060000
12.4100000000 0.0153430000
2.8240000000 0.0755790000
0.7977000000 0.2568750000
0.2581000000 0.4973680000
0.0898900000 0.2961330000
s-type shell with K = 1
Exponents Contraction
0.7977000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.2581000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0898900000 1.0000000000
p-type shell with K = 1
Exponents Contraction
2.2920000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.8380000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.2920000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
2.0620000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.6620000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
1.3970000000 1.0000000000
------------------
Number of shells 20
------------------
------------------
Number of basis functions 70
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 0.820 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.7910097241 | -0.3920801822 | 1.000000 |
| 2 | -0.8678791838 | -0.4135342894 | 0.089783 |
| 3 | -0.9643714468 | -0.5307120571 | 0.068671 |
| 4 | -0.9951347944 | -0.5914677452 | 0.023890 |
| 5 | -0.9993233248 | -0.6121396688 | 0.007889 |
| 6 | -0.9998405272 | -0.6198422620 | 0.003241 |
| 7 | -0.9999087921 | -0.6228665168 | 0.001311 |
| 8 | -0.9999184330 | -0.6240685889 | 0.000527 |
| 9 | -0.9999198566 | -0.6245468183 | 0.000211 |
| 10 | -0.9999200722 | -0.6247367984 | 0.000084 |
| 11 | -0.9999201053 | -0.6248121466 | 0.000033 |
| 12 | -0.9999201104 | -0.6248419903 | 0.000013 |
| 13 | -0.9999201112 | -0.6248537986 | 0.000005 |
| 14 | -0.9999201113 | -0.6248584672 | 0.000002 |
| 15 | -0.9999201113 | -0.6248603121 | 0.000001 |
| 16 | -0.9999201113 | -0.6248610408 | 0.000000 |
| 17 | -0.9999201113 | -0.6248613285 | 0.000000 |
| 18 | -0.9999201113 | -0.6248614421 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.3023544091 au
One-electron a energy: -0.6511772046 au
One-electron b energy: -0.6511772046 au
Kinetic energy: 0.9995705440 au
Kinetic a energy: 0.4997852720 au
Kinetic b energy: 0.4997852720 au
Potential energy: -2.3019249531 au
Potential a energy: -1.1509624765 au
Potential b energy: -1.1509624765 au
-------------------------------------------------
Two-electron energy: 0.1512408090 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.1512408090 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.7761022512 au
Hartree aa energy: 0.3124307211 au
Hartree ab energy: 0.1512408090 au
Hartree bb energy: 0.3124307211 au
Exchange energy: -0.6248614421 au
Exchange a energy: -0.3124307211 au
Exchange b energy: -0.3124307211 au
-------------------------------------------------
Electronic energy: -1.1511136001 au
Nuclear repulsion: 0.1511934888 au
UHF energy: -0.9999201113 au
-------------------------------------------------
UHF HOMO a energy: -13.603962 eV
UHF LUMO a energy: 1.257173 eV
UHF HOMOa-LUMOa gap: 14.861135 eV
-------------------------------------------------
UHF HOMO b energy: -13.603962 eV
UHF LUMO b energy: 1.257173 eV
UHF HOMOb-LUMOb gap : 14.861135 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.235019
<S**2> (exact) : 0.000000
<S**2> : 0.998827
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000000 -0.000000 -0.000000 0.000000
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -1.01076236 -0.05017301 -0.05831042 0.05855263 -0.03438465
2 0.00495942 0.00499143 -0.23534379 0.05604983 -0.00182867
3 0.00766385 -0.09909293 2.54008736 -0.47292638 0.15407572
4 0.00267370 0.05626591 -1.98527390 0.40073814 -0.06702953
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000951 0.01640001 0.00884011 -0.16439487 0.64020536
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 -0.00003620 -0.05781127 -0.03177236 0.59154848 -2.31354458
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00000318 0.03699428 0.01652487 -0.34255021 1.25871182
14 -0.00072130 0.00121264 -0.02326495 0.00335056 -0.00224013
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00072130 0.00121264 -0.02326495 0.00335056 -0.00224013
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00072106 0.00117850 -0.02326793 0.00380379 -0.00344700
20 -0.00094952 0.01061374 -0.26819430 0.05039757 -0.02145992
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00094952 0.01061374 -0.26819430 0.05039757 -0.02145992
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00095228 0.01156832 -0.26804659 0.04659758 -0.01707226
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
29 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
34 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00001495 0.02357552 0.01294896 -0.23865608 0.93428745
36 -0.00511280 0.72217201 0.11589215 0.04981015 -0.05089433
37 0.00020253 0.02010112 -0.00463626 -0.35211695 -0.09918973
38 0.00333646 -0.77323284 0.02618407 2.87724821 0.94269712
39 -0.00061707 0.86831507 0.10627426 -1.77769128 -0.61112018
40 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000226 0.00010011 0.05444792 0.01729349 -0.46974185
43 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00022777 -0.00037829 -0.19712539 -0.06326378 1.71133308
46 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
47 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
48 -0.00005822 -0.00038195 0.11061003 0.01874723 -0.82412290
49 -0.00002669 0.00882163 -0.00080356 -0.02426008 -0.00791378
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00002669 0.00882163 -0.00080356 -0.02426008 -0.00791378
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00006799 0.00881411 -0.00069276 -0.02384772 -0.01044673
55 -0.00032427 0.07822913 -0.00491841 -0.31182993 -0.10609513
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00032427 0.07822913 -0.00491841 -0.31182993 -0.10609513
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00022566 0.07828102 -0.00674144 -0.31317515 -0.09561091
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
64 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
67 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
68 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.00002577 0.00019099 0.07883935 0.02604954 -0.68976905
6 7 8 9 10
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.04373806
2 0.00000000 0.00000000 0.00000000 0.00000000 0.02522597
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.38204031
4 0.00000000 0.00000000 0.00000000 0.00000000 0.44882767
5 0.67405606 -0.27825878 -0.02909884 -0.04201049 0.00000000
6 -0.27825878 -0.67405606 0.04201049 -0.02909884 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.28568692
8 -2.43322850 1.00446720 0.10469572 0.15115101 0.00000000
9 1.00446720 2.43322850 -0.15115101 0.10469572 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -1.02574625
11 1.37941731 -0.56944074 -0.07035180 -0.10156811 0.00000000
12 -0.56944074 -1.37941731 0.10156811 -0.07035180 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.73266566
14 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00002371 0.00000979 -0.00017772 -0.00025657 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
18 0.00000979 0.00002371 0.00025657 -0.00017772 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.00527944
20 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00009858 -0.00004069 0.00076029 0.00109764 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
24 -0.00004069 -0.00009858 -0.00109764 0.00076029 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.02079264
26 0.98100407 -0.40497077 -0.04184594 -0.06041370 0.00000000
27 -0.18110843 -0.43871836 0.02701783 -0.01871407 0.00000000
28 0.00000000 0.00000000 0.00000000 0.00000000 0.18330293
29 0.43871836 -0.18110843 -0.01871407 -0.02701783 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.43872529 -0.18111130 -0.01866574 -0.02694805 0.00000000
32 -0.40497077 -0.98100407 0.06041370 -0.04184594 0.00000000
33 0.00000000 0.00000000 0.00000000 0.00000000 0.18330293
34 -0.18111130 -0.43872529 0.02694805 -0.01866574 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.40896216
36 0.00000000 0.00000000 0.00000000 0.00000000 0.02868003
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.05690235
38 0.00000000 0.00000000 0.00000000 0.00000000 0.48440506
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.43399660
40 0.07240623 -0.02989020 0.45088086 0.65094443 0.00000000
41 -0.02989020 -0.07240623 -0.65094443 0.45088086 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.62418181
43 -0.26369313 0.10885583 -1.64223835 -2.37092765 0.00000000
44 0.10885583 0.26369313 2.37092765 -1.64223835 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -2.27310755
46 0.12671531 -0.05230967 0.87940886 1.26961765 0.00000000
47 -0.05230967 -0.12671531 -1.26961765 0.87940886 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 1.30640376
49 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224784
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00026172 -0.00010804 -0.00001337 -0.00001930 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 -0.00224784
53 -0.00010804 -0.00026172 0.00001930 -0.00001337 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 -0.00460935
55 0.00000000 0.00000000 0.00000000 0.00000000 -0.04794036
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00107470 0.00044365 0.00005645 0.00008150 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 -0.04794036
59 0.00044365 0.00107470 -0.00008150 0.00005645 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.03735423
61 0.10632875 -0.04389384 0.65767915 0.94950266 0.00000000
62 -0.01962992 -0.04755166 -0.42463050 0.29412306 0.00000000
63 0.00000000 0.00000000 0.00000000 0.00000000 0.40552607
64 0.04755166 -0.01962992 0.29412306 0.42463050 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.04762292 -0.01965934 0.29411982 0.42462583 0.00000000
67 -0.04389384 -0.10632875 -0.94950266 0.65767915 0.00000000
68 0.00000000 0.00000000 0.00000000 0.00000000 0.40552607
69 -0.01965934 -0.04762292 -0.42462583 0.29411982 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.90623889
11 12 13 14 15
1 2.90997767 0.04514709 0.04845305 0.00000000 0.00000000
2 1.32295051 -0.02279947 -0.01459664 0.00000000 0.00000000
3 -6.84542599 0.00924891 -0.09577097 0.00000000 0.00000000
4 0.76755199 -0.12718201 0.02562207 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 1.42544245 -1.72245882
6 0.00000000 0.00000000 0.00000000 -1.72245882 -1.42544245
7 -0.02717971 -0.04443779 -1.86859481 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -5.41251453 6.54030854
9 0.00000000 0.00000000 0.00000000 6.54030854 5.41251453
10 0.10232379 0.15844836 7.08392528 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 1.03264129 -1.24781053
12 0.00000000 0.00000000 0.00000000 -1.24781053 -1.03264129
13 0.01258818 -0.11147368 -1.32437548 0.00000000 0.00000000
14 0.06046587 0.00342983 0.00063898 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00014208 0.00017168
17 0.06046587 0.00342983 0.00063898 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00017168 0.00014208
19 0.06181198 -0.00003612 0.00717048 0.00000000 0.00000000
20 0.97983642 -0.00028706 0.03078324 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00091577 -0.00110658
23 0.97983642 -0.00028706 0.03078324 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00110658 -0.00091577
25 0.97280776 0.02168341 -0.00973407 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 2.10659726 -2.54554440
27 0.00000000 0.00000000 0.00000000 -1.13840206 -0.94209893
28 -0.01872556 -0.02895617 -1.23643234 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.94209893 -1.13840206
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.94211052 -1.13841607
32 0.00000000 0.00000000 0.00000000 -2.54554440 -2.10659726
33 -0.01872556 -0.02895617 -1.23643234 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 -1.13841607 -0.94211052
35 -0.04210803 -0.06465517 -2.76545395 0.00000000 0.00000000
36 0.03343639 3.00294052 0.09874131 0.00000000 0.00000000
37 -0.02787190 1.29747784 0.02777111 0.00000000 0.00000000
38 0.04305339 -6.75055358 -0.30248328 0.00000000 0.00000000
39 -0.14287877 0.62816003 0.12039888 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.18288520 -0.22099260
41 0.00000000 0.00000000 0.00000000 -0.22099260 -0.18288520
42 0.06697161 0.02469667 1.24769874 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.68838920 0.83182738
44 0.00000000 0.00000000 0.00000000 0.83182738 0.68838920
45 -0.24308742 -0.09182662 -4.69211509 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.12057356 -0.14569721
47 0.00000000 0.00000000 0.00000000 -0.14569721 -0.12057356
48 0.14516747 -0.01102012 0.79657900 0.00000000 0.00000000
49 0.00292717 0.06295220 -0.00054420 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00102352 -0.00123679
52 0.00292717 0.06295220 -0.00054420 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00123679 -0.00102352
54 0.00004220 0.06419403 0.01277996 0.00000000 0.00000000
55 -0.00341218 1.01018031 0.06809263 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00628599 0.00759579
58 -0.00341218 1.01018031 0.06809263 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00759579 0.00628599
60 0.01416486 1.00374171 -0.01275506 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.27088448 -0.32732809
62 0.00000000 0.00000000 0.00000000 -0.14638557 -0.12114322
63 0.04375089 0.01698259 0.82701165 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.12114322 -0.14638557
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.12123748 -0.14649947
67 0.00000000 0.00000000 0.00000000 -0.32732809 -0.27088448
68 0.04375089 0.01698259 0.82701165 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 -0.14649947 -0.12123748
70 0.09778485 0.03817891 1.85063160 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.09803705 0.00000000 0.00000000
2 0.00000000 0.00000000 0.07855281 0.00000000 0.00000000
3 0.00000000 0.00000000 -0.41076024 0.00000000 0.00000000
4 0.00000000 0.00000000 0.19829011 0.00000000 0.00000000
5 -0.08559639 0.26785726 0.00000000 0.00000000 0.00000000
6 0.26785726 0.08559639 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.21559287 0.00000000 0.00000000
8 0.32638964 -1.02137296 0.00000000 0.00000000 0.00000000
9 -1.02137296 -0.32638964 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -4.64895627 0.00000000 0.00000000
11 -0.06534856 0.20449561 0.00000000 0.00000000 0.00000000
12 0.20449561 0.06534856 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.97978811 0.00000000 0.00000000
14 0.00000000 0.00000000 -0.01463253 -0.12726071 -0.00003653
15 0.00000000 0.00000000 0.00000000 -0.00004218 0.14694801
16 -0.00076752 0.00240182 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.01463253 0.12726071 0.00003653
18 0.00240182 0.00076752 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 0.03661410 0.00000000 0.00000000
20 0.00000000 0.00000000 0.16561566 0.93425034 0.00026819
21 0.00000000 0.00000000 0.00000000 0.00030968 -1.07877937
22 0.00509343 -0.01593891 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.16561566 -0.93425034 -0.00026819
24 -0.01593891 -0.00509343 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 -0.18910716 0.00000000 0.00000000
26 -0.12607216 0.39451832 0.00000000 0.00000000 0.00000000
27 0.17643396 0.05638118 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 0.79907568 -0.00000247 -0.00000000
29 -0.05638118 0.17643396 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000285
31 -0.05633367 0.17628528 0.00000000 0.00000000 0.00000000
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39 0.00000000 0.00000000 0.34355954 14.87007348 15.56142566
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41 -0.92515825 0.98601943 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 1.25378091 -0.00686126 0.06460015
43 -6.55589168 -6.15123509 0.00000000 0.00000000 0.00000000
44 6.15123509 -6.55589168 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -8.03927077 0.02300320 -0.23944969
46 0.48512795 0.45518386 0.00000000 0.00000000 0.00000000
47 -0.45518386 0.48512795 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.63217539 -0.03164038 0.07232181
49 0.00000000 0.00000000 0.06352254 -3.41854105 -3.60238136
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00010995 0.00010316 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.06352254 -3.41854105 -3.60238136
53 -0.00010316 0.00010995 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.07928935 -3.42465651 -3.59333947
55 0.00000000 0.00000000 -0.11083150 -3.18638618 -3.36821552
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00008809 -0.00008265 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.11083150 -3.18638618 -3.36821552
59 0.00008265 -0.00008809 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.12426999 -3.17378788 -3.38555659
61 3.67728270 3.45030568 0.00000000 0.00000000 0.00000000
62 -1.54302361 1.64453082 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.99886351 -0.00115638 0.04486651
64 1.64453082 1.54302361 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.64454648 1.54303830 0.00000000 0.00000000 0.00000000
67 -3.45030568 3.67728270 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.99886351 -0.00115638 0.04486651
69 -1.54303830 1.64454648 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.47194439 -0.00417120 0.10266932
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.00511280 -0.72217201 -0.11589215 -0.04981015 0.05089433
2 -0.00020253 -0.02010112 0.00463626 0.35211695 0.09918973
3 -0.00333646 0.77323284 -0.02618407 -2.87724821 -0.94269712
4 0.00061707 -0.86831507 -0.10627426 1.77769128 0.61112018
5 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000226 0.00010011 0.05444792 0.01729349 -0.46974185
8 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
9 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00022777 -0.00037829 -0.19712539 -0.06326378 1.71133308
11 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
12 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13 -0.00005822 -0.00038195 0.11061003 0.01874723 -0.82412290
14 0.00002669 -0.00882163 0.00080356 0.02426008 0.00791378
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00002669 -0.00882163 0.00080356 0.02426008 0.00791378
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00006799 -0.00881411 0.00069276 0.02384772 0.01044673
20 0.00032427 -0.07822913 0.00491841 0.31182993 0.10609513
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23 0.00032427 -0.07822913 0.00491841 0.31182993 0.10609513
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00022566 -0.07828102 0.00674144 0.31317515 0.09561091
26 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
27 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
28 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
33 -0.00001216 0.00008598 0.03533501 0.01157096 -0.30814901
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35 -0.00002577 0.00019099 0.07883935 0.02604954 -0.68976905
36 1.01076236 0.05017301 0.05831042 -0.05855263 0.03438465
37 -0.00495942 -0.00499143 0.23534379 -0.05604983 0.00182867
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51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00072130 -0.00121264 0.02326495 -0.00335056 0.00224013
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00072106 -0.00117850 0.02326793 -0.00380379 0.00344700
55 0.00094952 -0.01061374 0.26819430 -0.05039757 0.02145992
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00094952 -0.01061374 0.26819430 -0.05039757 0.02145992
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00095228 -0.01156832 0.26804659 -0.04659758 0.01707226
61 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
62 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 0.00000689 0.01055808 0.00579801 -0.10676999 0.41762440
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00001495 0.02357552 0.01294896 -0.23865608 0.93428745
6 7 8 9 10
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5 -0.04441359 0.06452534 -0.62497737 -0.48623604 0.00000000
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7 0.00000000 0.00000000 0.00000000 0.00000000 -0.62418181
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26 -0.06522149 0.09475564 -0.91162571 -0.70925011 0.00000000
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29 -0.02916794 0.04237601 -0.40769141 -0.31718629 0.00000000
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31 -0.02921164 0.04243951 -0.40768693 -0.31718281 0.00000000
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.02522597
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43 1.49252933 -2.16838915 -0.14512139 -0.11290529 0.00000000
44 -2.16838915 -1.49252933 0.11290529 -0.14512139 0.00000000
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46 -0.84612719 1.22927770 0.09751642 0.07586834 0.00000000
47 1.22927770 0.84612719 -0.07586834 0.09751642 0.00000000
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49 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
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51 -0.00001454 0.00002113 -0.00024634 -0.00019165 0.00000000
52 0.00000000 0.00000000 0.00000000 0.00000000 0.00161104
53 0.00002113 0.00001454 0.00019165 -0.00024634 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00527944
55 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
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57 0.00006047 -0.00008785 0.00105386 0.00081991 0.00000000
58 0.00000000 0.00000000 0.00000000 0.00000000 0.03747723
59 -0.00008785 -0.00006047 -0.00081991 0.00105386 0.00000000
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61 -0.60174264 0.87422886 0.05800371 0.04512723 0.00000000
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69 0.39097321 0.26911174 -0.02012939 0.02587306 0.00000000
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11 12 13 14 15
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2 -0.02787190 1.29747784 -0.02777111 0.00000000 0.00000000
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28 -0.04375089 -0.01698259 0.82701165 0.00000000 0.00000000
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33 -0.04375089 -0.01698259 0.82701165 0.00000000 0.00000000
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35 -0.09778485 -0.03817891 1.85063160 0.00000000 0.00000000
36 2.90997767 0.04514709 -0.04845305 0.00000000 0.00000000
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38 -6.84542599 0.00924891 0.09577097 0.00000000 0.00000000
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58 0.97983642 -0.00028706 -0.03078324 0.00000000 0.00000000
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16 17 18 19 20
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37 0.00000000 0.00000000 0.00000000 0.00000000 0.01982117
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48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00932052
49 0.00873576 -1.05981209 0.00000000 0.00000000 0.61112541
50 -1.22376559 -0.01008719 0.00000000 0.00000000 0.00000000
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52 -0.00873576 1.05981209 -0.00000000 -0.00000000 0.61112541
53 -0.00000000 -0.00000000 0.00751110 -1.22378183 0.00000000
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55 -0.00425626 0.51636361 -0.00000000 -0.00000000 -0.29742558
56 0.59624533 0.00491470 -0.00000000 -0.00000000 0.00000000
57 -0.00000000 -0.00000000 -0.59625438 -0.00365958 0.00000000
58 0.00425626 -0.51636361 0.00000000 0.00000000 -0.29742558
59 0.00000000 0.00000000 -0.00365958 0.59625438 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.59794329
61 0.00000000 0.00000000 0.00000337 0.00000002 0.00000000
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63 -0.00000002 0.00000229 0.00000000 0.00000000 -0.00512311
64 0.00000000 0.00000000 0.00000151 0.00000001 0.00000000
65 0.00000264 0.00000002 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -0.00000243 -0.00000001 0.00000000
67 0.00000000 0.00000000 0.00000002 -0.00000337 0.00000000
68 0.00000002 -0.00000229 0.00000000 0.00000000 -0.00512311
69 0.00000000 0.00000000 -0.00000001 0.00000243 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 -0.01210938
56 57 58 59 60
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3 0.00000000 0.00000000 0.00000000 0.00000000 0.00502204
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19 0.00000000 0.00000000 0.00000000 0.00000000 -1.22363338
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21 0.59334805 -0.00132201 -0.00000000 -0.00000000 0.00000000
22 -0.00000000 0.00000000 -0.58844518 0.07612686 0.00000000
23 -0.00114489 -0.51385448 -0.00000000 0.00000000 -0.29551971
24 -0.00000000 -0.00000000 -0.07612686 -0.58844518 0.00000000
25 0.00000000 0.00000000 0.00000000 0.00000000 0.59549524
26 0.00000000 0.00000000 -0.00000710 0.00000092 0.00000000
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28 -0.00000001 -0.00000252 0.00000000 0.00000000 0.00577787
29 0.00000000 0.00000000 -0.00000317 0.00000041 0.00000000
30 -0.00000291 0.00000001 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000168 -0.00000022 0.00000000
32 0.00000000 0.00000000 -0.00000092 -0.00000710 0.00000000
33 0.00000001 0.00000252 0.00000000 0.00000000 0.00577787
34 0.00000000 0.00000000 0.00000022 0.00000168 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00000000 0.01357180
36 0.00000000 0.00000000 0.00000000 0.00000000 0.17618790
37 0.00000000 0.00000000 0.00000000 0.00000000 -0.08686660
38 0.00000000 0.00000000 0.00000000 0.00000000 -0.01709677
39 0.00000000 0.00000000 0.00000000 0.00000000 -0.09255194
40 0.00000000 0.00000000 0.00327948 -0.00042427 0.00000000
41 0.00000000 0.00000000 0.00042427 0.00327948 0.00000000
42 0.00000000 0.00000000 0.00000000 0.00000000 0.03334287
43 0.00000000 0.00000000 -0.00682256 0.00088263 0.00000000
44 0.00000000 0.00000000 -0.00088263 -0.00682256 0.00000000
45 0.00000000 0.00000000 0.00000000 0.00000000 -0.07224592
46 0.00000000 0.00000000 0.00185032 -0.00023937 0.00000000
47 0.00000000 0.00000000 0.00023937 0.00185032 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.01972106
49 0.00000016 0.00007151 0.00000000 0.00000000 -0.01783224
50 0.00008258 -0.00000018 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00211189 -0.00027321 0.00000000
52 -0.00000016 -0.00007151 0.00000000 0.00000000 -0.01783224
53 0.00000000 0.00000000 0.00027321 0.00211189 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.03940574
55 -0.00000008 -0.00003569 0.00000000 0.00000000 0.00304991
56 -0.00004121 0.00000009 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00105269 0.00013619 0.00000000
58 0.00000008 0.00003569 0.00000000 0.00000000 0.00304991
59 0.00000000 0.00000000 -0.00013619 -0.00105269 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 -0.02562098
61 0.00000000 0.00000000 0.00210142 -0.00027186 0.00000000
62 0.00000000 0.00000000 0.00012158 0.00093978 0.00000000
63 0.00000000 0.00000016 0.00000000 0.00000000 0.01020560
64 0.00000000 0.00000000 0.00093978 -0.00012158 0.00000000
65 0.00000019 -0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00094315 -0.00012201 0.00000000
67 0.00000000 0.00000000 0.00027186 0.00210142 0.00000000
68 -0.00000000 -0.00000016 0.00000000 0.00000000 0.01020560
69 0.00000000 0.00000000 0.00012201 0.00094315 0.00000000
70 0.00000000 0.00000000 0.00000000 0.00000000 0.02311573
61 62 63 64 65
1 1.72283360 0.91319722 -0.00000000 -0.00000000 14.66774963
2 -0.42228471 -0.20199800 0.00000000 0.00000000 -3.30162847
3 -1.10819913 -0.65163677 0.00000000 0.00000000 -9.69020200
4 -0.48786197 -0.20151445 0.00000000 0.00000000 -3.87666940
5 0.00000000 0.00000000 -0.09385077 0.08363139 0.00000000
6 0.00000000 0.00000000 0.08363139 0.09385077 0.00000000
7 -0.04689991 -0.61284041 0.00000000 0.00000000 -0.07130561
8 0.00000000 0.00000000 0.65358631 -0.58241749 0.00000000
9 0.00000000 0.00000000 -0.58241749 -0.65358631 0.00000000
10 0.26717455 4.35831318 0.00000000 0.00000000 0.50470025
11 0.00000000 0.00000000 -0.04523845 0.04031245 0.00000000
12 0.00000000 0.00000000 0.04031245 0.04523845 0.00000000
13 -0.04276911 -0.28807655 0.00000000 0.00000000 -0.03132951
14 -0.06089299 -0.02698755 0.00000000 0.00000000 -0.58550293
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00100825 0.00089846 0.00000000
17 -0.06089299 -0.02698755 0.00000000 0.00000000 -0.58550293
18 0.00000000 0.00000000 0.00089846 0.00100825 0.00000000
19 -0.04661536 -0.04268490 0.00000000 0.00000000 -0.58807217
20 0.11234922 0.06034821 0.00000000 0.00000000 0.95308625
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00080252 -0.00071513 0.00000000
23 0.11234922 0.06034821 0.00000000 0.00000000 0.95308625
24 0.00000000 0.00000000 -0.00071513 -0.00080252 0.00000000
25 0.09819063 0.07324664 0.00000000 0.00000000 0.95559649
26 0.00000000 0.00000000 -0.37030214 0.32998005 0.00000000
27 0.00000000 0.00000000 0.14757156 0.16560415 0.00000000
28 -0.06189131 -1.11014933 0.00000000 0.00000000 -0.12869797
29 0.00000000 0.00000000 -0.16560415 0.14757156 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 -0.16546205 0.14744494 0.00000000
32 0.00000000 0.00000000 0.32998005 0.37030214 0.00000000
33 -0.06189131 -1.11014933 0.00000000 0.00000000 -0.12869797
34 0.00000000 0.00000000 0.14744494 0.16546205 0.00000000
35 -0.14044256 -2.48008853 0.00000000 0.00000000 -0.28740836
36 14.72450385 -1.64022614 0.00000000 0.00000000 -1.32236447
37 -3.32749318 0.34699556 0.00000000 0.00000000 0.26764943
38 -9.74927370 1.09780930 0.00000000 -0.00000000 0.90319145
39 -3.88892737 0.43300740 0.00000000 0.00000000 0.31729424
40 0.00000000 0.00000000 -1.02104200 0.90986104 0.00000000
41 0.00000000 0.00000000 0.90986104 1.02104200 0.00000000
42 0.13721827 1.13747844 0.00000000 0.00000000 -0.14039201
43 0.00000000 0.00000000 6.74538705 -6.01088387 -0.00000000
44 0.00000000 0.00000000 -6.01088387 -6.74538705 -0.00000000
45 -0.96489502 -7.59645672 0.00000000 -0.00000000 0.99007146
46 0.00000000 0.00000000 -0.49918431 0.44482828 0.00000000
47 0.00000000 0.00000000 0.44482828 0.49918431 0.00000000
48 0.06577304 0.55494699 0.00000000 0.00000000 -0.04831314
49 -0.58283354 0.07522704 0.00000000 0.00000000 0.05918343
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00008826 -0.00007865 0.00000000
52 -0.58283354 0.07522704 0.00000000 0.00000000 0.05918343
53 0.00000000 0.00000000 -0.00007865 -0.00008826 0.00000000
54 -0.58453765 0.07182689 0.00000000 0.00000000 0.07350892
55 0.96592608 -0.11192448 0.00000000 0.00000000 -0.08581580
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.00007110 0.00006336 0.00000000
58 0.96592608 -0.11192448 0.00000000 0.00000000 -0.08581580
59 0.00000000 0.00000000 0.00006336 0.00007110 0.00000000
60 0.96716173 -0.10958298 0.00000000 0.00000000 -0.10022645
61 0.00000000 0.00000000 -3.78200919 3.37018733 0.00000000
62 0.00000000 0.00000000 1.50719359 1.69136593 0.00000000
63 0.24519400 1.90935181 0.00000000 0.00000000 -0.25443671
64 0.00000000 0.00000000 -1.69136593 1.50719359 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 -1.69135318 1.50718223 0.00000000
67 0.00000000 0.00000000 3.37018733 3.78200919 0.00000000
68 0.24519400 1.90935181 0.00000000 0.00000000 -0.25443671
69 0.00000000 0.00000000 1.50718223 1.69135318 0.00000000
70 0.54802955 4.26892980 0.00000000 0.00000000 -0.56680727
66 67 68 69 70
1 0.00000000 0.00000000 1.53694460 -52.73205198 55.62176552
2 0.00000000 0.00000000 -0.30071590 25.57170027 -26.93214418
3 0.00000000 0.00000000 -1.11808548 31.05470574 -32.86430252
4 0.00000000 0.00000000 -0.34355954 14.87007348 -15.56142567
5 1.01551703 -0.89267982 0.00000000 0.00000000 0.00000000
6 -0.89267982 -1.01551703 0.00000000 0.00000000 0.00000000
7 0.00000000 0.00000000 1.25378091 0.00686126 0.06460015
8 -6.75201674 5.93529096 0.00000000 0.00000000 0.00000000
9 5.93529096 6.75201674 0.00000000 0.00000000 0.00000000
10 0.00000000 0.00000000 -8.03927077 -0.02300320 -0.23944969
11 0.49964097 -0.43920426 0.00000000 0.00000000 0.00000000
12 -0.43920426 -0.49964097 0.00000000 0.00000000 0.00000000
13 0.00000000 0.00000000 0.63217539 0.03164038 0.07232181
14 0.00000000 0.00000000 -0.06352254 -3.41854105 3.60238136
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00011324 0.00009954 0.00000000 0.00000000 0.00000000
17 0.00000000 0.00000000 -0.06352254 -3.41854105 3.60238136
18 0.00009954 0.00011324 0.00000000 0.00000000 0.00000000
19 0.00000000 0.00000000 -0.07928935 -3.42465651 3.59333947
20 0.00000000 0.00000000 0.11083150 -3.18638618 3.36821552
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00009072 -0.00007975 0.00000000 0.00000000 0.00000000
23 0.00000000 0.00000000 0.11083150 -3.18638618 3.36821552
24 -0.00007975 -0.00009072 0.00000000 0.00000000 0.00000000
25 0.00000000 0.00000000 0.12426999 -3.17378788 3.38555659
26 3.78729172 -3.32917989 0.00000000 0.00000000 0.00000000
27 -1.48885451 -1.69372835 0.00000000 0.00000000 0.00000000
28 0.00000000 0.00000000 1.99886351 0.00115638 0.04486651
29 1.69372835 -1.48885451 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.69374448 -1.48886869 0.00000000 0.00000000 0.00000000
32 -3.32917989 -3.78729172 0.00000000 0.00000000 0.00000000
33 0.00000000 0.00000000 1.99886351 0.00115638 0.04486651
34 -1.48886869 -1.69374448 0.00000000 0.00000000 0.00000000
35 0.00000000 0.00000000 4.47194439 0.00417120 0.10266932
36 0.00000000 0.00000000 -0.71049374 -55.21114457 -53.15821265
37 0.00000000 0.00000000 0.11847647 26.77268813 25.73818083
38 0.00000000 0.00000000 0.58344110 32.52035699 31.41404876
39 0.00000000 0.00000000 0.11353449 15.56337819 14.86672606
40 -0.11409623 0.10029512 0.00000000 0.00000000 0.00000000
41 0.10029512 0.11409623 0.00000000 0.00000000 0.00000000
42 0.00000000 0.00000000 0.82078162 -0.00390889 0.06484615
43 0.72480404 -0.63713154 0.00000000 0.00000000 0.00000000
44 -0.63713154 -0.72480404 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 -5.03380364 0.01207421 -0.24024419
46 -0.05675458 0.04988953 0.00000000 0.00000000 0.00000000
47 0.04988953 0.05675458 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.42164525 -0.02830638 0.07368762
49 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00096680 0.00084985 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02607610 -3.57930658 -3.44288605
53 0.00084985 0.00096680 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.04653967 -3.58499441 -3.43358492
55 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00078421 -0.00068935 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.05676912 -3.33687696 -3.21968267
59 -0.00068935 -0.00078421 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.07428878 -3.32509193 -3.23757248
61 -0.40271294 0.35400067 0.00000000 0.00000000 0.00000000
62 0.15831391 0.18009870 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226
64 -0.18009870 0.15831391 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.18024015 0.15843825 0.00000000 0.00000000 0.00000000
67 0.35400067 0.40271294 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.23865890 0.00088547 0.04487226
69 0.15843825 0.18024015 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 2.77283619 0.00050721 0.10274871
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49993639
2 0.04620025
3 0.24686871
4 0.35158247
5 0.46762349
6 0.47785104
7 0.47785104
8 0.54513045
9 0.54513045
10 0.59516667
11 1.12861712
12 1.22293375
13 1.79245545
14 1.82447580
15 1.82447580
16 1.89554554
17 1.89554554
18 1.96206765
19 2.06813092
20 2.06813092
21 2.06817592
22 2.06817592
23 2.07674041
24 2.11290922
25 2.11290922
26 2.11292925
27 2.11292925
28 2.12043965
29 3.05641133
30 3.13582094
31 4.39510297
32 4.42927457
33 4.42927457
34 4.48068767
35 4.48068767
36 4.56171503
37 6.05498838
38 6.05498838
39 6.05498954
40 6.05498954
41 6.05499002
42 6.05499002
43 6.05512082
44 6.08668819
45 6.08668819
46 6.08668827
47 6.08668827
48 6.08668878
49 6.08668878
50 6.08681587
51 8.12082074
52 8.12082074
53 8.12082552
54 8.12082552
55 8.12285730
56 8.16495846
57 8.16495846
58 8.16496188
59 8.16496188
60 8.16703699
61 9.63970854
62 9.68886127
63 9.69974736
64 9.69974736
65 9.70308992
66 9.74369143
67 9.74369143
68 9.77874059
69 22.30807341
70 22.57120843
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49993639
2 0.04620025
3 0.24686871
4 0.35158247
5 0.46762349
6 0.47785104
7 0.47785104
8 0.54513045
9 0.54513045
10 0.59516667
11 1.12861712
12 1.22293375
13 1.79245545
14 1.82447580
15 1.82447580
16 1.89554554
17 1.89554554
18 1.96206765
19 2.06813092
20 2.06813092
21 2.06817592
22 2.06817592
23 2.07674041
24 2.11290922
25 2.11290922
26 2.11292925
27 2.11292925
28 2.12043965
29 3.05641133
30 3.13582094
31 4.39510297
32 4.42927457
33 4.42927457
34 4.48068767
35 4.48068767
36 4.56171503
37 6.05498838
38 6.05498838
39 6.05498954
40 6.05498954
41 6.05499002
42 6.05499002
43 6.05512082
44 6.08668819
45 6.08668819
46 6.08668827
47 6.08668827
48 6.08668878
49 6.08668878
50 6.08681587
51 8.12082074
52 8.12082074
53 8.12082552
54 8.12082552
55 8.12285730
56 8.16495846
57 8.16495846
58 8.16496188
59 8.16496188
60 8.16703699
61 9.63970854
62 9.68886127
63 9.69974736
64 9.69974736
65 9.70308992
66 9.74369143
67 9.74369143
68 9.77874059
69 22.30807341
70 22.57120843
Total CPU time for UHF = 1.422 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.559 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.387063 | 10.532525 |
| 2 | 0.387375 | 10.541006 |
| 3 | 0.475763 | 12.946181 |
| 4 | 0.477110 | 12.982811 |
| 5 | 0.584903 | 15.916011 |
| 6 | 0.595891 | 16.215026 |
| 7 | 0.596132 | 16.221578 |
| 8 | 0.596132 | 16.221578 |
| 9 | 0.602374 | 16.391423 |
| 10 | 0.602374 | 16.391423 |
| 11 | 0.732704 | 19.937892 |
| 12 | 0.733429 | 19.957612 |
| 13 | 0.897340 | 24.417872 |
| 14 | 0.897340 | 24.417872 |
| 15 | 0.897403 | 24.419572 |
| 16 | 0.897403 | 24.419572 |
| 17 | 0.905400 | 24.637181 |
| 18 | 0.906392 | 24.664174 |
| 19 | 1.228651 | 33.433284 |
| 20 | 1.228651 | 33.433286 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 -0.000000 0.000000 -0.000000 0.000000 0.000000
2 -0.000000 -0.000000 -0.428326 0.183463 0.047379
3 0.000000 0.000000 -0.238786 0.057019 0.018085
4 0.000000 0.000000 0.000000 0.000000 0.000000
5 -0.000000 0.000000 -1.232348 1.518681 0.592187
6 -0.000000 -0.000000 -0.000000 0.000000 0.000000
7 0.000000 0.000000 -0.000000 0.000000 0.000000
8 -0.000000 0.000000 0.000000 0.000000 0.000000
9 -0.574894 -1.206503 -0.000000 1.786152 0.717287
10 -1.206503 0.574894 0.000000 1.786152 0.717287
11 -0.000000 -0.000000 0.271686 0.073813 0.036055
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.011049 -0.009500 0.000000 0.000212 0.000127
14 -0.009500 -0.011049 -0.000000 0.000212 0.000127
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 -0.083556 0.006982 0.004219
19 -0.000000 0.000000 0.008091 0.000065 0.000054
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 10.532525 eV f = 0.0000 <S**2> = 0.2925
-------------------------------------------------------------
1A -> 2A = -0.686932
1A -> 3A = 0.154639
1B -> 2B = -0.686932
1B -> 3B = 0.154639
-------------------------------------------------------------
Excitation n. 2: 10.541006 eV f = 0.0474 <S**2> = 0.3073
-------------------------------------------------------------
1A -> 2A = 0.688794
1A -> 3A = -0.139316
1B -> 2B = -0.688794
1B -> 3B = 0.139316
-------------------------------------------------------------
Excitation n. 3: 12.946181 eV f = 0.0181 <S**2> = 0.9327
-------------------------------------------------------------
1A -> 2A = 0.131458
1A -> 3A = 0.686752
1B -> 2B = -0.131458
1B -> 3B = -0.686752
-------------------------------------------------------------
Excitation n. 4: 12.982811 eV f = 0.0000 <S**2> = 0.9319
-------------------------------------------------------------
1A -> 2A = -0.149437
1A -> 3A = -0.684171
1B -> 2B = -0.149437
1B -> 3B = -0.684171
-------------------------------------------------------------
Excitation n. 5: 15.916011 eV f = 0.5922 <S**2> = 0.9220
-------------------------------------------------------------
1A -> 4A = -0.411308
1A -> 5A = 0.520230
1A -> 10A = 0.221028
1B -> 4B = 0.411308
1B -> 5B = -0.520230
1B -> 10B = 0.221028
-------------------------------------------------------------
Excitation n. 6: 16.215026 eV f = 0.0000 <S**2> = 0.9141
-------------------------------------------------------------
1A -> 4A = -0.422958
1A -> 5A = 0.513568
1A -> 10A = 0.222312
1B -> 4B = -0.422958
1B -> 5B = 0.513568
1B -> 10B = -0.222312
-------------------------------------------------------------
Excitation n. 7: 16.221578 eV f = 0.0000 <S**2> = 1.0014
-------------------------------------------------------------
1A -> 6A = 0.574357
1A -> 7A = -0.408275
1B -> 6B = -0.259009
1B -> 7B = 0.655354
-------------------------------------------------------------
Excitation n. 8: 16.221578 eV f = 0.0000 <S**2> = 1.0014
-------------------------------------------------------------
1A -> 6A = -0.408275
1A -> 7A = -0.574357
1B -> 6B = 0.655354
1B -> 7B = 0.259009
-------------------------------------------------------------
Excitation n. 9: 16.391423 eV f = 0.7173 <S**2> = 0.9990
-------------------------------------------------------------
1A -> 7A = -0.703350
1B -> 6B = -0.351984
1B -> 7B = -0.610090
-------------------------------------------------------------
Excitation n. 10: 16.391423 eV f = 0.7173 <S**2> = 0.9990
-------------------------------------------------------------
1A -> 6A = 0.703350
1B -> 6B = 0.610090
1B -> 7B = -0.351984
-------------------------------------------------------------
Excitation n. 11: 19.937892 eV f = 0.0361 <S**2> = 0.8687
-------------------------------------------------------------
1A -> 4A = -0.571469
1A -> 5A = -0.399751
1A -> 10A = -0.110271
1B -> 4B = 0.571469
1B -> 5B = 0.399751
1B -> 10B = -0.110271
-------------------------------------------------------------
Excitation n. 12: 19.957612 eV f = 0.0000 <S**2> = 0.8705
-------------------------------------------------------------
1A -> 4A = -0.563232
1A -> 5A = -0.409363
1A -> 10A = -0.117003
1B -> 4B = -0.563232
1B -> 5B = -0.409363
1B -> 10B = 0.117003
-------------------------------------------------------------
Excitation n. 13: 24.417872 eV f = 0.0001 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 8A = -0.682450
1A -> 9A = -0.177799
1B -> 8B = -0.704385
-------------------------------------------------------------
Excitation n. 14: 24.417872 eV f = 0.0001 <S**2> = 1.0009
-------------------------------------------------------------
1A -> 8A = -0.177799
1A -> 9A = 0.682450
1B -> 9B = 0.704385
-------------------------------------------------------------
Excitation n. 15: 24.419572 eV f = 0.0000 <S**2> = 0.9986
-------------------------------------------------------------
1A -> 8A = 0.676715
1A -> 9A = 0.199728
1B -> 8B = -0.705474
-------------------------------------------------------------
Excitation n. 16: 24.419572 eV f = 0.0000 <S**2> = 0.9986
-------------------------------------------------------------
1A -> 8A = 0.199728
1A -> 9A = -0.676715
1B -> 9B = 0.705474
-------------------------------------------------------------
Excitation n. 17: 24.637181 eV f = 0.0000 <S**2> = 1.0061
-------------------------------------------------------------
1A -> 5A = -0.244888
1A -> 10A = 0.658652
1B -> 5B = -0.244888
1B -> 10B = -0.658652
-------------------------------------------------------------
Excitation n. 18: 24.664174 eV f = 0.0042 <S**2> = 0.9825
-------------------------------------------------------------
1A -> 5A = -0.240301
1A -> 10A = 0.660303
1B -> 5B = 0.240301
1B -> 10B = 0.660303
-------------------------------------------------------------
Excitation n. 19: 33.433284 eV f = 0.0001 <S**2> = 1.0002
-------------------------------------------------------------
1A -> 11A = 0.702647
1B -> 11B = 0.702646
-------------------------------------------------------------
Excitation n. 20: 33.433286 eV f = 0.0000 <S**2> = 1.0001
-------------------------------------------------------------
1A -> 11A = -0.702639
1B -> 11B = 0.702640
Thomas-Reiche-Kuhn sum rule = 2.132808
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 16.809 seconds
Reference in New Issue Copy Permalink