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sfBSE/output/H2/CIS/h2_cis_quack_37.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000155 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 5.185307 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 4.3463700886
------------------
Nuclear repulsion energy = 0.2300770481
------------------
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 = 1.154 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8714858351 | -0.4464701442 | 1.000000 |
| 2 | -0.9068659630 | -0.4250279273 | 0.045424 |
| 3 | -0.9351815202 | -0.4569941594 | 0.059230 |
| 4 | -0.9698067609 | -0.5149303050 | 0.053827 |
| 5 | -0.9913328606 | -0.5646188549 | 0.033816 |
| 6 | -0.9989147251 | -0.5932934854 | 0.017204 |
| 7 | -1.0008829147 | -0.6074914245 | 0.008039 |
| 8 | -1.0013312280 | -0.6142150864 | 0.003652 |
| 9 | -1.0014281343 | -0.6173543501 | 0.001647 |
| 10 | -1.0014486464 | -0.6188100675 | 0.000743 |
| 11 | -1.0014529513 | -0.6194820981 | 0.000336 |
| 12 | -1.0014538517 | -0.6197913640 | 0.000152 |
| 13 | -1.0014540397 | -0.6199333689 | 0.000069 |
| 14 | -1.0014540789 | -0.6199984703 | 0.000031 |
| 15 | -1.0014540871 | -0.6200282828 | 0.000014 |
| 16 | -1.0014540888 | -0.6200419244 | 0.000007 |
| 17 | -1.0014540892 | -0.6200481633 | 0.000003 |
| 18 | -1.0014540892 | -0.6200510154 | 0.000001 |
| 19 | -1.0014540893 | -0.6200523190 | 0.000001 |
| 20 | -1.0014540893 | -0.6200529146 | 0.000000 |
| 21 | -1.0014540893 | -0.6200531868 | 0.000000 |
| 22 | -1.0014540893 | -0.6200533111 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4640789823 au
One-electron a energy: -0.7320394911 au
One-electron b energy: -0.7320394911 au
Kinetic energy: 0.9893321923 au
Kinetic a energy: 0.4946660961 au
Kinetic b energy: 0.4946660961 au
Potential energy: -2.4534111746 au
Potential a energy: -1.2267055873 au
Potential b energy: -1.2267055873 au
-------------------------------------------------
Two-electron energy: 0.2325478449 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2325478449 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8526011560 au
Hartree aa energy: 0.3100266556 au
Hartree ab energy: 0.2325478449 au
Hartree bb energy: 0.3100266556 au
Exchange energy: -0.6200533111 au
Exchange a energy: -0.3100266556 au
Exchange b energy: -0.3100266556 au
-------------------------------------------------
Electronic energy: -1.2315311374 au
Nuclear repulsion: 0.2300770481 au
UHF energy: -1.0014540893 au
-------------------------------------------------
UHF HOMO a energy: -13.591859 eV
UHF LUMO a energy: 1.464666 eV
UHF HOMOa-LUMOa gap: 15.056526 eV
-------------------------------------------------
UHF HOMO b energy: -13.591859 eV
UHF LUMO b energy: 1.464666 eV
UHF HOMOb-LUMOb gap : 15.056526 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.199577
<S**2> (exact) : 0.000000
<S**2> : 0.959535
-------------------------------------------------
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 1.00536355 0.15740706 -0.10234679 -0.08194375 0.00000000
2 -0.00580598 0.00209381 -0.25309650 0.02308939 0.00000000
3 -0.00592539 0.03660913 2.67809788 -0.16977255 0.00000000
4 -0.00202182 0.14416381 -2.17880890 0.52424474 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.43359450
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.44901214
7 0.00063421 -0.00290783 0.04282668 0.10522573 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -1.56536162
9 0.00000000 0.00000000 0.00000000 0.00000000 1.62102233
10 -0.00227061 0.00272523 -0.14921945 -0.38289894 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.88066351
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.91197791
13 0.00222955 -0.01585699 0.10452714 0.25708251 0.00000000
14 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00100924
17 0.00075569 -0.00043249 -0.02452894 0.00044471 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00104513
19 0.00065235 -0.00061881 -0.02288321 -0.00036050 0.00000000
20 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00587174
23 0.00048705 -0.00297747 -0.27816608 0.01107233 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00608053
25 0.00104663 -0.00258202 -0.28208544 0.02509703 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.63126800
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.29234999
28 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.28231163
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.28271518
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.65371446
33 0.00036701 -0.00093341 0.02808801 0.07001579 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.29276790
35 0.00090069 -0.00290752 0.06148712 0.15372405 0.00000000
36 0.04823763 -0.73891679 0.00504405 -0.00089312 0.00000000
37 -0.00444922 -0.02104073 -0.00979214 -0.36787050 0.00000000
38 -0.01445554 0.77673571 0.14103107 3.05204596 0.00000000
39 -0.00742685 -0.92542641 0.30833373 -2.05479901 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.26462345
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.27403286
42 -0.00048357 0.00414570 -0.06141915 -0.06454524 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.96381440
44 0.00000000 0.00000000 0.00000000 0.00000000 0.99808546
45 -0.00038934 -0.01624616 0.22803004 0.23050181 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.49602377
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.51366125
48 -0.00397560 0.00607105 -0.14690610 -0.13485875 0.00000000
49 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00190441
52 0.00023438 -0.00880924 -0.00199404 -0.02606331 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00197212
54 0.00019049 -0.00834534 -0.00265289 -0.02382579 0.00000000
55 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.01039303
58 0.00013163 -0.07700707 -0.01928749 -0.32425112 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.01076259
60 0.00143080 -0.07867705 -0.00943641 -0.33085375 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.38682635
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.17914528
63 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.17299400
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.17367620
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.40058102
68 -0.00010858 0.00275437 -0.04179470 -0.04257625 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.17985174
70 -0.00029380 0.00633058 -0.09061020 -0.09348866 0.00000000
6 7 8 9 10
1 0.00000000 0.07257275 0.00000000 0.00000000 0.31405279
2 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
3 0.00000000 0.29781763 0.00000000 0.00000000 -0.84762384
4 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
5 0.44901214 0.00000000 0.03783054 0.36033174 0.00000000
6 0.43359450 0.00000000 -0.36033174 0.03783054 0.00000000
7 0.00000000 -0.44386688 0.00000000 0.00000000 0.56698231
8 -1.62102233 0.00000000 -0.13637697 -1.29897574 0.00000000
9 -1.56536162 0.00000000 1.29897574 -0.13637697 0.00000000
10 0.00000000 1.58842639 0.00000000 0.00000000 -2.06243939
11 0.91197791 0.00000000 0.08277846 0.78845580 0.00000000
12 0.88066351 0.00000000 -0.78845580 0.08277846 0.00000000
13 0.00000000 -0.96667766 0.00000000 0.00000000 1.37865316
14 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00104513 0.00000000 0.00040834 0.00388943 0.00000000
17 0.00000000 0.00053983 0.00000000 0.00000000 0.00634745
18 -0.00100924 0.00000000 -0.00388943 0.00040834 0.00000000
19 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
20 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00608053 0.00000000 -0.00229016 -0.02181350 0.00000000
23 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
24 0.00587174 0.00000000 0.02181350 -0.00229016 0.00000000
25 0.00000000 -0.01728515 0.00000000 0.00000000 0.05433017
26 0.65371446 0.00000000 0.05485445 0.52248263 0.00000000
27 0.28231163 0.00000000 -0.23366133 0.02453165 0.00000000
28 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
29 0.29234999 0.00000000 0.02453165 0.23366133 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29276790 0.00000000 0.02438445 0.23225921 0.00000000
32 0.63126800 0.00000000 -0.52248263 0.05485445 0.00000000
33 0.00000000 -0.29036500 0.00000000 0.00000000 0.36098167
34 0.28271518 0.00000000 -0.23225921 0.02438445 0.00000000
35 0.00000000 -0.64354857 0.00000000 0.00000000 0.81370454
36 0.00000000 0.13636703 0.00000000 0.00000000 -0.21505691
37 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
38 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
39 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
40 0.27403286 0.00000000 -0.07183822 -0.68425123 0.00000000
41 0.26462345 0.00000000 0.68425123 -0.07183822 0.00000000
42 0.00000000 0.37758497 0.00000000 0.00000000 0.68562795
43 -0.99808546 0.00000000 0.26161787 2.49188169 0.00000000
44 -0.96381440 0.00000000 -2.49188169 0.26161787 0.00000000
45 0.00000000 -1.36398617 0.00000000 0.00000000 -2.51088082
46 0.51366125 0.00000000 -0.14341938 -1.36605392 0.00000000
47 0.49602377 0.00000000 1.36605392 -0.14341938 0.00000000
48 0.00000000 0.75801034 0.00000000 0.00000000 1.57177648
49 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00197212 0.00000000 0.00022809 0.00217251 0.00000000
52 0.00000000 -0.00173456 0.00000000 0.00000000 -0.00445574
53 0.00190441 0.00000000 -0.00217251 0.00022809 0.00000000
54 0.00000000 -0.00825193 0.00000000 0.00000000 -0.00815155
55 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01076259 0.00000000 -0.00122748 -0.01169164 0.00000000
58 0.00000000 -0.07759951 0.00000000 0.00000000 -0.07084838
59 -0.01039303 0.00000000 0.01169164 -0.00122748 0.00000000
60 0.00000000 -0.05909381 0.00000000 0.00000000 -0.03366948
61 0.40058102 0.00000000 -0.10465009 -0.99678072 0.00000000
62 0.17299400 0.00000000 0.44577389 -0.04680094 0.00000000
63 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
64 0.17914528 0.00000000 -0.04680094 -0.44577389 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.17985174 0.00000000 -0.04672744 -0.44507375 0.00000000
67 0.38682635 0.00000000 0.99678072 -0.10465009 0.00000000
68 0.00000000 0.24909236 0.00000000 0.00000000 0.43960438
69 0.17367620 0.00000000 0.44507375 -0.04672744 0.00000000
70 0.00000000 0.55026160 0.00000000 0.00000000 0.98847916
11 12 13 14 15
1 -2.64180868 1.01720432 0.00000000 0.00000000 0.00000000
2 -1.22397977 0.56159135 0.00000000 0.00000000 0.00000000
3 6.19604271 -2.66689286 0.00000000 0.00000000 0.00000000
4 -0.61629437 0.43085121 0.00000000 0.00000000 0.00000000
5 0.00000000 0.00000000 2.02384669 0.06472020 0.22489755
6 0.00000000 0.00000000 -0.06472020 2.02384669 0.82085059
7 -0.07075161 -0.23663217 0.00000000 0.00000000 0.00000000
8 0.00000000 0.00000000 -7.68531723 -0.24576728 -0.85464699
9 0.00000000 0.00000000 0.24576728 -7.68531723 -3.11936473
10 0.25827235 0.87724955 0.00000000 0.00000000 0.00000000
11 0.00000000 0.00000000 1.43757494 0.04597193 0.18192465
12 0.00000000 0.00000000 -0.04597193 1.43757494 0.66400436
13 -0.03963832 -0.32155331 0.00000000 0.00000000 0.00000000
14 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.01612921 -0.00051579 0.01215534
17 -0.05240862 0.02576675 0.00000000 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00051579 -0.01612921 0.04436563
19 -0.05653950 0.01047185 0.00000000 0.00000000 0.00000000
20 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.10820546 0.00346028 -0.08502742
23 -0.89207184 0.35120710 0.00000000 0.00000000 0.00000000
24 0.00000000 0.00000000 -0.00346028 0.10820546 -0.31034044
25 -0.86709451 0.47092761 0.00000000 0.00000000 0.00000000
26 0.00000000 0.00000000 2.99120209 0.09565508 0.33160251
27 0.00000000 0.00000000 -0.04277825 1.33770624 0.54126781
28 -0.04832021 -0.15259946 0.00000000 0.00000000 0.00000000
29 0.00000000 0.00000000 1.33770624 0.04277825 0.14829715
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 1.33992629 0.04284925 0.14727253
32 0.00000000 0.00000000 -0.09565508 2.99120209 1.21031162
33 -0.04832021 -0.15259946 0.00000000 0.00000000 0.00000000
34 0.00000000 0.00000000 -0.04284925 1.33992629 0.53752804
35 -0.10608417 -0.34362437 0.00000000 0.00000000 0.00000000
36 -1.01509010 -2.73893374 0.00000000 0.00000000 0.00000000
37 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
38 2.01694125 6.34297872 0.00000000 0.00000000 0.00000000
39 -0.02547723 -0.64039554 0.00000000 0.00000000 0.00000000
40 0.00000000 0.00000000 0.69747396 0.02230439 -0.53300681
41 0.00000000 0.00000000 -0.02230439 0.69747396 -1.94541449
42 0.22788292 -0.08470943 0.00000000 0.00000000 0.00000000
43 0.00000000 0.00000000 -2.63286012 -0.08419573 2.01365684
44 0.00000000 0.00000000 0.08419573 -2.63286012 7.34961941
45 -0.83845451 0.31830603 0.00000000 0.00000000 0.00000000
46 0.00000000 0.00000000 0.40392650 0.01291709 -0.37652249
47 0.00000000 0.00000000 -0.01291709 0.40392650 -1.37426446
48 0.31332832 -0.15914192 0.00000000 0.00000000 0.00000000
49 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.03149395 0.00100714 0.00083612
52 -0.01662341 -0.05767830 0.00000000 0.00000000 0.00000000
53 0.00000000 0.00000000 -0.00100714 0.03149395 0.00305175
54 -0.02871025 -0.05357059 0.00000000 0.00000000 0.00000000
55 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.20778595 -0.00664475 -0.00694679
58 -0.32473819 -0.93746970 0.00000000 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00664475 -0.20778595 -0.02535500
60 -0.23682666 -0.97806003 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 1.03239406 0.03301473 -0.78652397
62 0.00000000 0.00000000 -0.01476464 0.46170066 -1.28382654
63 0.14814743 -0.05200655 0.00000000 0.00000000 0.00000000
64 0.00000000 0.00000000 0.46170066 0.01476464 -0.35174421
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.46602406 0.01490289 -0.35179694
67 0.00000000 0.00000000 -0.03301473 1.03239406 -2.87072342
68 0.14814743 -0.05200655 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 -0.01490289 0.46602406 -1.28401898
70 0.33232999 -0.12025493 0.00000000 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 -0.13986813 0.39274415 -0.11756232 0.00000000
2 0.00000000 0.01224754 0.09791695 -0.06426530 0.00000000
3 0.00000000 0.13612544 -0.74504748 0.51983689 0.00000000
4 0.00000000 0.23053276 0.33206461 -0.02583025 0.00000000
5 -0.82085059 0.00000000 0.00000000 0.00000000 -0.29184493
6 0.22489755 0.00000000 0.00000000 0.00000000 0.04806631
7 0.00000000 2.06237817 0.53966409 -0.88828415 0.00000000
8 3.11936473 0.00000000 0.00000000 0.00000000 1.11505826
9 -0.85464699 0.00000000 0.00000000 0.00000000 -0.18364800
10 0.00000000 -7.81896545 -2.14185917 3.40065828 0.00000000
11 -0.66400436 0.00000000 0.00000000 0.00000000 -0.23379768
12 0.18192465 0.00000000 0.00000000 0.00000000 0.03850604
13 0.00000000 1.67269950 0.65960425 -0.55416111 0.00000000
14 0.00000000 -0.04311982 0.04019655 -0.03516934 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.04436563 0.00000000 0.00000000 0.00000000 -0.10774158
17 0.00000000 -0.04311982 0.04019655 -0.03516934 0.00000000
18 0.01215534 0.00000000 0.00000000 0.00000000 0.01774484
19 0.00000000 0.07079330 -0.05249065 0.05251200 0.00000000
20 0.00000000 0.22469685 -0.12461017 0.13245077 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.31034044 0.00000000 0.00000000 0.00000000 0.76886265
23 0.00000000 0.22469685 -0.12461017 0.13245077 0.00000000
24 -0.08502742 0.00000000 0.00000000 0.00000000 -0.12663023
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31 -0.04981750 0.69755101 0.00000000 0.00000000 0.00000000
32 -1.53405538 -0.10955873 0.00000000 0.00000000 0.00000000
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34 -0.69755101 -0.04981750 0.00000000 0.00000000 0.00000000
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36 0.00000000 0.00000000 0.21812854 -53.50341503 55.47668086
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38 0.00000000 0.00000000 -0.21614117 31.51106522 -32.95815973
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43 -0.62391618 8.73615400 0.00000000 0.00000000 0.00000000
44 -8.73615400 -0.62391618 0.00000000 0.00000000 0.00000000
45 0.00000000 0.00000000 7.81636650 0.22312011 -0.06576590
46 0.04739271 -0.66359875 0.00000000 0.00000000 0.00000000
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48 0.00000000 0.00000000 -0.73543630 -0.00550123 0.06586533
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51 0.00099634 -0.01395084 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02074192 -3.46269697 3.57245266
53 0.01395084 0.00099634 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00569756 -3.46250508 3.60240128
55 0.00000000 0.00000000 0.01275174 -3.22775837 3.42611741
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00096094 0.01345515 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.01275174 -3.22775837 3.42611741
59 -0.01345515 -0.00096094 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.06041859 -3.27461215 3.33204331
61 0.34881865 -4.88420325 0.00000000 0.00000000 0.00000000
62 2.18428209 0.15599644 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
64 0.15599644 -2.18428209 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.15636998 -2.18951240 0.00000000 0.00000000 0.00000000
67 4.88420325 0.34881865 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.91471951 -0.03996009 0.00947328
69 2.18951240 0.15636998 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.28353168 -0.08367350 0.04379903
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.04823763 0.73891679 0.00504405 -0.00089312 0.00000000
2 -0.00444922 0.02104073 -0.00979214 -0.36787050 0.00000000
3 -0.01445554 -0.77673571 0.14103107 3.05204596 0.00000000
4 -0.00742685 0.92542641 0.30833373 -2.05479901 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 -0.01019759
7 0.00048357 0.00414570 0.06141915 0.06454524 0.00000000
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9 0.00000000 0.00000000 0.00000000 0.00000000 0.03714178
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13 0.00397560 0.00607105 0.14690610 0.13485875 0.00000000
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15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00274055
17 0.00023438 0.00880924 -0.00199404 -0.02606331 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00007339
19 0.00019049 0.00834534 -0.00265289 -0.02382579 0.00000000
20 0.00013163 0.07700707 -0.01928749 -0.32425112 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.01495620
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26 0.00000000 0.00000000 0.00000000 0.00000000 0.55666647
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28 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.24894882
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32 0.00000000 0.00000000 0.00000000 0.00000000 -0.01490683
33 0.00010858 0.00275437 0.04179470 0.04257625 0.00000000
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58 0.00048705 0.00297747 -0.27816608 0.01107233 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00022627
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62 0.00000000 0.00000000 0.00000000 0.00000000 -0.01087923
63 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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68 -0.00036701 -0.00093341 -0.02808801 -0.07001579 0.00000000
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70 -0.00090069 -0.00290752 -0.06148712 -0.15372405 0.00000000
6 7 8 9 10
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2 0.00000000 -0.09918472 0.00000000 0.00000000 -0.05801678
3 0.00000000 0.62718667 0.00000000 0.00000000 0.63811139
4 0.00000000 -0.29028861 0.00000000 0.00000000 -0.74779270
5 0.01019759 0.00000000 -0.45925857 -0.51229097 0.00000000
6 0.38080912 0.00000000 -0.51229097 0.45925857 0.00000000
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9 -1.38698712 0.00000000 1.86564297 -1.67251147 0.00000000
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26 0.01490683 0.00000000 -0.66902341 -0.74627818 0.00000000
27 0.24894882 0.00000000 -0.33374575 0.29919636 0.00000000
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30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00669283 0.00000000 -0.29872644 -0.33322156 0.00000000
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37 0.00000000 -0.03832924 0.00000000 0.00000000 0.09715968
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39 0.00000000 -0.18445747 0.00000000 0.00000000 0.77154554
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43 -0.06032314 0.00000000 -0.87185191 -0.97252810 0.00000000
44 -2.25264989 0.00000000 -0.97252810 0.87185191 0.00000000
45 0.00000000 -1.58842639 0.00000000 0.00000000 2.06243939
46 0.03393746 0.00000000 0.52919903 0.59030773 0.00000000
47 1.26732797 0.00000000 0.59030773 -0.52919903 0.00000000
48 0.00000000 0.96667766 0.00000000 0.00000000 -1.37865316
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54 0.00000000 -0.00663914 0.00000000 0.00000000 0.01003646
55 0.00000000 -0.04171808 0.00000000 0.00000000 0.10014008
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59 -0.00844979 0.00000000 0.01633151 -0.01464088 0.00000000
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69 0.40684422 0.00000000 0.17388978 -0.15588870 0.00000000
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11 12 13 14 15
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2 -0.36750357 -1.26915393 0.00000000 0.00000000 0.00000000
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16 17 18 19 20
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21 22 23 24 25
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68 0.00000000 0.00000000 1.62271235 -0.04023325 0.00859170
69 0.69804758 0.04229388 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.62665177 -0.08478830 0.04194172
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49949163
2 0.05382550
3 0.25239122
4 0.35219241
5 0.45160312
6 0.45160312
7 0.46831534
8 0.57890535
9 0.57890535
10 0.78947633
11 1.12034444
12 1.23807611
13 1.81223015
14 1.81223015
15 1.89138521
16 1.89138521
17 1.89268541
18 1.93843925
19 2.01634765
20 2.03298696
21 2.03298696
22 2.06619429
23 2.06619429
24 2.11376006
25 2.11376006
26 2.21034590
27 2.21034590
28 2.63761967
29 3.09084108
30 3.16248867
31 4.42005277
32 4.43114653
33 4.43114653
34 4.49720545
35 4.49720545
36 4.68927684
37 6.05423248
38 6.05423248
39 6.05426994
40 6.05426994
41 6.05560165
42 6.05632344
43 6.05632344
44 6.08550673
45 6.08550673
46 6.08556479
47 6.08556479
48 6.09097054
49 6.09097054
50 6.13645310
51 8.04934922
52 8.08911191
53 8.08911191
54 8.11893995
55 8.11893995
56 8.16407553
57 8.16407553
58 8.21611718
59 8.21611718
60 8.52296345
61 9.65776622
62 9.66316166
63 9.70013534
64 9.70013534
65 9.71909673
66 9.75100995
67 9.75100995
68 9.88808752
69 22.32838755
70 22.86006697
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49949163
2 0.05382550
3 0.25239122
4 0.35219241
5 0.45160312
6 0.45160312
7 0.46831534
8 0.57890535
9 0.57890535
10 0.78947633
11 1.12034444
12 1.23807611
13 1.81223015
14 1.81223015
15 1.89138521
16 1.89138521
17 1.89268541
18 1.93843925
19 2.01634765
20 2.03298696
21 2.03298696
22 2.06619429
23 2.06619429
24 2.11376006
25 2.11376006
26 2.21034590
27 2.21034590
28 2.63761967
29 3.09084108
30 3.16248867
31 4.42005277
32 4.43114653
33 4.43114653
34 4.49720545
35 4.49720545
36 4.68927684
37 6.05423248
38 6.05423248
39 6.05426994
40 6.05426994
41 6.05560165
42 6.05632344
43 6.05632344
44 6.08550673
45 6.08550673
46 6.08556479
47 6.08556479
48 6.09097054
49 6.09097054
50 6.13645310
51 8.04934922
52 8.08911191
53 8.08911191
54 8.11893995
55 8.11893995
56 8.16407553
57 8.16407553
58 8.21611718
59 8.21611718
60 8.52296345
61 9.65776622
62 9.66316166
63 9.70013534
64 9.70013534
65 9.71909673
66 9.75100995
67 9.75100995
68 9.88808752
69 22.32838755
70 22.86006697
Total CPU time for UHF = 1.878 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.228 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.328879 | 8.949242 |
| 2 | 0.339670 | 9.242893 |
| 3 | 0.465328 | 12.662222 |
| 4 | 0.478882 | 13.031036 |
| 5 | 0.578050 | 15.729547 |
| 6 | 0.578050 | 15.729547 |
| 7 | 0.604417 | 16.447027 |
| 8 | 0.604417 | 16.447027 |
| 9 | 0.622058 | 16.927054 |
| 10 | 0.646061 | 17.580204 |
| 11 | 0.660997 | 17.986633 |
| 12 | 0.663659 | 18.059093 |
| 13 | 0.841290 | 22.892680 |
| 14 | 0.841290 | 22.892680 |
| 15 | 0.846437 | 23.032735 |
| 16 | 0.846437 | 23.032735 |
| 17 | 1.004886 | 27.344335 |
| 18 | 1.013144 | 27.569053 |
| 19 | 1.232550 | 33.539394 |
| 20 | 1.236478 | 33.646282 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.944417 0.891923 0.201973
3 0.000000 0.000000 0.504006 0.254022 0.078803
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 0.702506 -1.140458 -0.000000 1.794160 0.722947
8 1.140458 0.702506 -0.000000 1.794160 0.722947
9 0.000000 0.000000 0.847631 0.718478 0.297957
10 -0.000000 0.000000 0.000000 0.000000 0.000000
11 -0.000000 0.000000 -0.298015 0.088813 0.039137
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.086504 0.006525 -0.000000 0.007525 0.004221
14 0.006525 0.086504 0.000000 0.007525 0.004221
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 -0.227577 0.051791 0.034981
19 0.000000 0.000000 -0.028619 0.000819 0.000673
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.949242 eV f = 0.0000 <S**2> = 0.2151
-------------------------------------------------------------
1A -> 2A = -0.692577
1B -> 2B = 0.692577
-------------------------------------------------------------
Excitation n. 2: 9.242893 eV f = 0.2020 <S**2> = 0.1943
-------------------------------------------------------------
1A -> 2A = 0.692850
1A -> 7A = 0.112121
1B -> 2B = 0.692850
1B -> 7B = -0.112121
-------------------------------------------------------------
Excitation n. 3: 12.662222 eV f = 0.0788 <S**2> = 1.0425
-------------------------------------------------------------
1A -> 3A = 0.696113
1B -> 3B = -0.696113
-------------------------------------------------------------
Excitation n. 4: 13.031036 eV f = 0.0000 <S**2> = 1.0006
-------------------------------------------------------------
1A -> 3A = 0.699410
1B -> 3B = 0.699410
-------------------------------------------------------------
Excitation n. 5: 15.729547 eV f = 0.0000 <S**2> = 1.0949
-------------------------------------------------------------
1A -> 5A = 0.673781
1A -> 8A = 0.164432
1B -> 5B = -0.415714
1B -> 6B = 0.538339
1B -> 9B = -0.186011
-------------------------------------------------------------
Excitation n. 6: 15.729547 eV f = 0.0000 <S**2> = 1.0949
-------------------------------------------------------------
1A -> 6A = -0.673781
1A -> 9A = -0.164432
1B -> 5B = 0.538339
1B -> 6B = 0.415714
1B -> 8B = 0.186011
-------------------------------------------------------------
Excitation n. 7: 16.447027 eV f = 0.7229 <S**2> = 0.9217
-------------------------------------------------------------
1A -> 5A = 0.655213
1A -> 6A = -0.143660
1A -> 8A = 0.199473
1B -> 5B = 0.366964
1B -> 6B = -0.561498
1B -> 9B = 0.212156
-------------------------------------------------------------
Excitation n. 8: 16.447027 eV f = 0.7229 <S**2> = 0.9217
-------------------------------------------------------------
1A -> 5A = 0.143660
1A -> 6A = 0.655213
1A -> 9A = 0.199473
1B -> 5B = 0.561498
1B -> 6B = 0.366964
1B -> 8B = 0.212156
-------------------------------------------------------------
Excitation n. 9: 16.927054 eV f = 0.2980 <S**2> = 1.1053
-------------------------------------------------------------
1A -> 2A = 0.129951
1A -> 3A = -0.106098
1A -> 4A = 0.252824
1A -> 7A = -0.625872
1A -> 10A = 0.117645
1B -> 2B = 0.129951
1B -> 3B = 0.106098
1B -> 4B = -0.252824
1B -> 7B = 0.625872
1B -> 10B = -0.117645
-------------------------------------------------------------
Excitation n. 10: 17.580204 eV f = 0.0000 <S**2> = 0.9181
-------------------------------------------------------------
1A -> 2A = -0.125006
1A -> 4A = -0.524591
1A -> 7A = 0.450708
1B -> 2B = 0.125006
1B -> 4B = -0.524591
1B -> 7B = 0.450708
-------------------------------------------------------------
Excitation n. 11: 17.986633 eV f = 0.0391 <S**2> = 0.8423
-------------------------------------------------------------
1A -> 4A = 0.653157
1A -> 7A = 0.255625
1B -> 4B = -0.653157
1B -> 7B = -0.255625
-------------------------------------------------------------
Excitation n. 12: 18.059093 eV f = 0.0000 <S**2> = 0.7917
-------------------------------------------------------------
1A -> 4A = 0.462735
1A -> 7A = 0.514668
1A -> 10A = -0.134319
1B -> 4B = 0.462735
1B -> 7B = 0.514668
1B -> 10B = -0.134319
-------------------------------------------------------------
Excitation n. 13: 22.892680 eV f = 0.0042 <S**2> = 1.0772
-------------------------------------------------------------
1A -> 5A = 0.165997
1A -> 6A = 0.147831
1A -> 8A = -0.120008
1A -> 9A = -0.659907
1B -> 5B = 0.222020
1B -> 8B = -0.408891
1B -> 9B = -0.531684
-------------------------------------------------------------
Excitation n. 14: 22.892680 eV f = 0.0042 <S**2> = 1.0772
-------------------------------------------------------------
1A -> 5A = 0.147831
1A -> 6A = -0.165997
1A -> 8A = -0.659907
1A -> 9A = 0.120008
1B -> 6B = -0.222020
1B -> 8B = 0.531684
1B -> 9B = -0.408891
-------------------------------------------------------------
Excitation n. 15: 23.032735 eV f = 0.0000 <S**2> = 0.9059
-------------------------------------------------------------
1A -> 5A = 0.143598
1A -> 6A = 0.125843
1A -> 8A = -0.127076
1A -> 9A = -0.668420
1B -> 5B = -0.190633
1B -> 8B = 0.410463
1B -> 9B = 0.542636
-------------------------------------------------------------
Excitation n. 16: 23.032735 eV f = 0.0000 <S**2> = 0.9059
-------------------------------------------------------------
1A -> 5A = -0.125843
1A -> 6A = 0.143598
1A -> 8A = 0.668420
1A -> 9A = -0.127076
1B -> 6B = -0.190633
1B -> 8B = 0.542636
1B -> 9B = -0.410463
-------------------------------------------------------------
Excitation n. 17: 27.344335 eV f = 0.0000 <S**2> = 1.1567
-------------------------------------------------------------
1A -> 7A = -0.143472
1A -> 10A = -0.683722
1B -> 7B = -0.143472
1B -> 10B = -0.683722
-------------------------------------------------------------
Excitation n. 18: 27.569053 eV f = 0.0350 <S**2> = 0.8371
-------------------------------------------------------------
1A -> 7A = -0.138742
1A -> 10A = -0.685192
1B -> 7B = 0.138742
1B -> 10B = 0.685192
-------------------------------------------------------------
Excitation n. 19: 33.539394 eV f = 0.0007 <S**2> = 1.0527
-------------------------------------------------------------
1A -> 11A = -0.683710
1A -> 12A = 0.146126
1B -> 11B = 0.683710
1B -> 12B = -0.146126
-------------------------------------------------------------
Excitation n. 20: 33.646282 eV f = 0.0000 <S**2> = 0.9615
-------------------------------------------------------------
1A -> 11A = -0.678270
1A -> 12A = 0.172343
1B -> 11B = -0.678270
1B -> 12B = 0.172343
Thomas-Reiche-Kuhn sum rule = 2.107859
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.268 seconds
Reference in New Issue Copy Permalink