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sfBSE/output/H2/CIS/h2_cis_quack_39.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000116 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.650040 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 4.5353427011
------------------
Nuclear repulsion energy = 0.2204905044
------------------
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 = 1.127 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8622026545 | -0.4381311779 | 1.000000 |
| 2 | -0.8994244806 | -0.4202666992 | 0.049651 |
| 3 | -0.9338199302 | -0.4603523433 | 0.063962 |
| 4 | -0.9727437277 | -0.5251595491 | 0.053497 |
| 5 | -0.9931608377 | -0.5740160089 | 0.030380 |
| 6 | -0.9992508169 | -0.5995285021 | 0.014298 |
| 7 | -1.0006460449 | -0.6114321859 | 0.006309 |
| 8 | -1.0009353213 | -0.6168504801 | 0.002738 |
| 9 | -1.0009931929 | -0.6192990179 | 0.001186 |
| 10 | -1.0010046255 | -0.6204004882 | 0.000518 |
| 11 | -1.0010068742 | -0.6208941475 | 0.000228 |
| 12 | -1.0010073160 | -0.6211147468 | 0.000100 |
| 13 | -1.0010074027 | -0.6212131050 | 0.000044 |
| 14 | -1.0010074197 | -0.6212568873 | 0.000020 |
| 15 | -1.0010074231 | -0.6212763527 | 0.000009 |
| 16 | -1.0010074237 | -0.6212849992 | 0.000004 |
| 17 | -1.0010074239 | -0.6212888375 | 0.000002 |
| 18 | -1.0010074239 | -0.6212905407 | 0.000001 |
| 19 | -1.0010074239 | -0.6212912961 | 0.000000 |
| 20 | -1.0010074239 | -0.6212916311 | 0.000000 |
| 21 | -1.0010074239 | -0.6212917796 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.4437465619 au
One-electron a energy: -0.7218732809 au
One-electron b energy: -0.7218732809 au
Kinetic energy: 0.9919636298 au
Kinetic a energy: 0.4959818149 au
Kinetic b energy: 0.4959818149 au
Potential energy: -2.4357101917 au
Potential a energy: -1.2178550959 au
Potential b energy: -1.2178550959 au
-------------------------------------------------
Two-electron energy: 0.2222486336 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2222486336 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.8435404132 au
Hartree aa energy: 0.3106458898 au
Hartree ab energy: 0.2222486336 au
Hartree bb energy: 0.3106458898 au
Exchange energy: -0.6212917796 au
Exchange a energy: -0.3106458898 au
Exchange b energy: -0.3106458898 au
-------------------------------------------------
Electronic energy: -1.2214979283 au
Nuclear repulsion: 0.2204905044 au
UHF energy: -1.0010074239 au
-------------------------------------------------
UHF HOMO a energy: -13.595479 eV
UHF LUMO a energy: 1.433281 eV
UHF HOMOa-LUMOa gap: 15.028760 eV
-------------------------------------------------
UHF HOMO b energy: -13.595479 eV
UHF LUMO b energy: 1.433281 eV
UHF HOMOb-LUMOb gap : 15.028760 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.208864
<S**2> (exact) : 0.000000
<S**2> : 0.969770
-------------------------------------------------
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 -0.03951253 0.73661027 -0.02307857 0.00104422 0.00000000
2 0.00365093 0.02139142 0.01221696 0.37468084 0.00000000
3 0.01235763 -0.77699463 -0.09090630 -3.07828481 0.00000000
4 0.00577361 0.91345193 -0.31350582 2.03374317 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.22464104
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.29362158
7 -0.00031169 0.00284006 -0.05052873 -0.07076663 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.81850674
9 0.00000000 0.00000000 0.00000000 0.00000000 1.06984563
10 -0.00059534 -0.01113498 0.19051218 0.25488641 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.41933919
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.54810569
13 -0.00319909 0.00303339 -0.13479196 -0.15367532 0.00000000
14 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00183348
17 -0.00019919 0.00875009 0.00053312 0.02578272 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00239648
19 -0.00013247 0.00844582 0.00325156 0.02479710 0.00000000
20 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00933743
23 -0.00008973 0.07736566 0.01744248 0.32969160 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.01220467
25 -0.00134514 0.07838259 -0.00076250 0.33085790 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.32822952
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.19186311
28 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.14678870
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.14760257
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.42901896
33 -0.00002292 0.00192229 -0.03361225 -0.04618762 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.19292689
35 -0.00015225 0.00439852 -0.07474594 -0.10258014 0.00000000
36 -1.00670469 -0.14543819 0.09886275 0.06638727 0.00000000
37 0.00559196 0.00079099 0.25705145 -0.00859937 0.00000000
38 0.00610475 -0.04801120 -2.68870007 0.11295626 0.00000000
39 0.00213712 -0.11182319 2.17006594 -0.45141397 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.38830014
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.50753547
42 0.00062567 -0.00492889 0.04454982 0.09350139 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -1.40208912
44 0.00000000 0.00000000 0.00000000 0.00000000 1.83262867
45 -0.00226008 0.01045189 -0.15691945 -0.34361290 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.78779686
47 0.00000000 0.00000000 0.00000000 0.00000000 -1.02970566
48 0.00183833 -0.01603245 0.11081230 0.24305351 0.00000000
49 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00094923
52 -0.00074478 0.00033819 0.02419582 -0.00117008 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00124071
54 -0.00065883 0.00094294 0.02351715 0.00208730 0.00000000
55 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00506097
58 -0.00054415 0.00508435 0.28115769 -0.00111337 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00661504
60 -0.00098497 0.00283269 0.28124230 -0.02510252 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.56523819
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.33040404
63 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.25278220
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.25323681
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.73880589
68 0.00037357 -0.00255512 0.02883322 0.06115794 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.33099825
70 0.00089681 -0.00601748 0.06401634 0.13676606 0.00000000
6 7 8 9 10
1 0.00000000 0.13617244 0.00000000 0.00000000 -0.17984013
2 0.00000000 -0.07445208 0.00000000 0.00000000 -0.07234410
3 0.00000000 0.52342132 0.00000000 0.00000000 0.66799904
4 0.00000000 -0.24461079 0.00000000 0.00000000 -0.72456923
5 0.29362158 0.00000000 0.38380248 0.58064698 0.00000000
6 0.22464104 0.00000000 -0.58064698 0.38380248 0.00000000
7 0.00000000 -0.36252200 0.00000000 0.00000000 -0.67796803
8 -1.06984563 0.00000000 -1.39760621 -2.11441009 0.00000000
9 -0.81850674 0.00000000 2.11441009 -1.39760621 0.00000000
10 0.00000000 1.31391415 0.00000000 0.00000000 2.47683871
11 0.54810569 0.00000000 0.76374442 1.15545344 0.00000000
12 0.41933919 0.00000000 -1.15545344 0.76374442 0.00000000
13 0.00000000 -0.75546689 0.00000000 0.00000000 -1.51312907
14 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00239648 0.00000000 0.00113197 0.00171253 0.00000000
17 0.00000000 -0.00259540 0.00000000 0.00000000 -0.00332960
18 -0.00183348 0.00000000 -0.00171253 0.00113197 0.00000000
19 0.00000000 -0.00552989 0.00000000 0.00000000 -0.00962998
20 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.01220467 0.00000000 -0.00578479 -0.00875170 0.00000000
23 0.00000000 -0.06149605 0.00000000 0.00000000 -0.07630938
24 0.00933743 0.00000000 0.00875170 -0.00578479 0.00000000
25 0.00000000 -0.05950839 0.00000000 0.00000000 -0.02929717
26 0.42901896 0.00000000 0.55932124 0.84618576 0.00000000
27 0.14678870 0.00000000 -0.37842578 0.25013606 0.00000000
28 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
29 0.19186311 0.00000000 0.25013606 0.37842578 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.19292689 0.00000000 0.24967925 0.37773467 0.00000000
32 0.32822952 0.00000000 -0.84618576 0.55932124 0.00000000
33 0.00000000 -0.23766675 0.00000000 0.00000000 -0.43669752
34 0.14760257 0.00000000 -0.37773467 0.24967925 0.00000000
35 0.00000000 -0.52848540 0.00000000 0.00000000 -0.97776386
36 0.00000000 0.07839910 0.00000000 0.00000000 0.26467259
37 0.00000000 -0.01812209 0.00000000 0.00000000 0.10687444
38 0.00000000 0.21207503 0.00000000 0.00000000 -0.84256062
39 0.00000000 -0.14952832 0.00000000 0.00000000 0.74458551
40 0.50753547 0.00000000 -0.18678778 -0.28258745 0.00000000
41 0.38830014 0.00000000 0.28258745 -0.18678778 0.00000000
42 0.00000000 0.43505766 0.00000000 0.00000000 -0.55589267
43 -1.83262867 0.00000000 0.67293116 1.01806390 0.00000000
44 -1.40208912 0.00000000 -1.01806390 0.67293116 0.00000000
45 0.00000000 -1.56033693 0.00000000 0.00000000 2.01434271
46 1.02970566 0.00000000 -0.40989195 -0.62011721 0.00000000
47 0.78779686 0.00000000 0.62011721 -0.40989195 0.00000000
48 0.00000000 0.97194306 0.00000000 0.00000000 -1.30896499
49 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00124071 0.00000000 0.00218663 0.00330811 0.00000000
52 0.00000000 -0.00017289 0.00000000 0.00000000 0.00451716
53 0.00094923 0.00000000 -0.00330811 0.00218663 0.00000000
54 0.00000000 -0.00430077 0.00000000 0.00000000 0.01181733
55 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00661504 0.00000000 -0.01157435 -0.01751059 0.00000000
58 0.00000000 -0.02801516 0.00000000 0.00000000 0.10257094
59 -0.00506097 0.00000000 0.01751059 -0.01157435 0.00000000
60 0.00000000 -0.01813912 0.00000000 0.00000000 0.04286941
61 0.73880589 0.00000000 -0.27101432 -0.41001207 0.00000000
62 0.25278220 0.00000000 0.18336297 -0.12120129 0.00000000
63 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
64 0.33040404 0.00000000 -0.12120129 -0.18336297 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.33099825 0.00000000 -0.12025596 -0.18193280 0.00000000
67 0.56523819 0.00000000 0.41001207 -0.27101432 0.00000000
68 0.00000000 0.28333321 0.00000000 0.00000000 -0.35628424
69 0.25323681 0.00000000 0.18193280 -0.12025596 0.00000000
70 0.00000000 0.63082516 0.00000000 0.00000000 -0.79790136
11 12 13 14 15
1 1.05447162 -2.74090792 0.00000000 0.00000000 -0.14384975
2 0.40862400 -1.24221409 0.00000000 0.00000000 -0.10326048
3 -2.17558355 6.28749128 0.00000000 0.00000000 0.31947332
4 0.04786908 -0.64006698 0.00000000 0.00000000 -0.34414090
5 0.00000000 0.00000000 0.12544907 0.72239821 0.00000000
6 0.00000000 0.00000000 0.72239821 -0.12544907 0.00000000
7 0.20168329 0.08774412 0.00000000 0.00000000 -1.01731795
8 0.00000000 0.00000000 -0.47352037 -2.72676611 0.00000000
9 0.00000000 0.00000000 -2.72676611 0.47352037 0.00000000
10 -0.73499997 -0.32441207 0.00000000 0.00000000 3.85931647
11 0.00000000 0.00000000 0.07496978 0.43171334 0.00000000
12 0.00000000 0.00000000 0.43171334 -0.07496978 0.00000000
13 0.26050088 0.11618487 0.00000000 0.00000000 -0.98067718
14 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00506379 -0.02915984 0.00000000
17 0.01599762 -0.05880956 0.00000000 0.00000000 0.00883723
18 0.00000000 0.00000000 -0.02915984 0.00506379 0.00000000
19 0.03229608 -0.05231173 0.00000000 0.00000000 -0.01982150
20 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.03288059 0.18934281 0.00000000
23 0.35545644 -0.92684520 0.00000000 0.00000000 -0.07959376
24 0.00000000 0.00000000 0.18934281 -0.03288059 0.00000000
25 0.25119475 -0.97688227 0.00000000 0.00000000 0.17859734
26 0.00000000 0.00000000 0.18552869 1.06836656 0.00000000
27 0.00000000 0.00000000 0.47778805 -0.08297095 0.00000000
28 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
29 0.00000000 0.00000000 0.08297095 0.47778805 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.08377092 0.48239466 0.00000000
32 0.00000000 0.00000000 1.06836656 -0.18552869 0.00000000
33 0.13331723 0.05628207 0.00000000 0.00000000 -0.65884718
34 0.00000000 0.00000000 0.48239466 -0.08377092 0.00000000
35 0.29423215 0.12563394 0.00000000 0.00000000 -1.48122592
36 2.62693667 1.09295848 0.00000000 0.00000000 0.09121494
37 1.20994556 0.56260969 0.00000000 0.00000000 0.09171729
38 -6.15426987 -2.75577034 0.00000000 0.00000000 -0.32727823
39 0.61884335 0.43627059 0.00000000 0.00000000 0.34857729
40 0.00000000 0.00000000 0.34733137 2.00010697 0.00000000
41 0.00000000 0.00000000 2.00010697 -0.34733137 0.00000000
42 -0.06503465 0.21053569 0.00000000 0.00000000 -1.97831343
43 0.00000000 0.00000000 -1.31875134 -7.59402694 0.00000000
44 0.00000000 0.00000000 -7.59402694 1.31875134 0.00000000
45 0.23509857 -0.77176712 0.00000000 0.00000000 7.53602791
46 0.00000000 0.00000000 0.24702819 1.42251134 0.00000000
47 0.00000000 0.00000000 1.42251134 -0.24702819 0.00000000
48 -0.05755463 0.25027534 0.00000000 0.00000000 -1.67484647
49 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00245956 0.01416338 0.00000000
52 0.05160576 0.02896901 0.00000000 0.00000000 -0.01677928
53 0.00000000 0.00000000 0.01416338 -0.00245956 0.00000000
54 0.05767890 0.00920858 0.00000000 0.00000000 0.03422910
55 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 -0.01635361 -0.09417223 0.00000000
58 0.89061428 0.35677858 0.00000000 0.00000000 0.13448589
59 0.00000000 0.00000000 -0.09417223 0.01635361 0.00000000
60 0.85525657 0.49341594 0.00000000 0.00000000 -0.25286904
61 0.00000000 0.00000000 0.51338113 2.95630422 0.00000000
62 0.00000000 0.00000000 1.32209944 -0.22959102 0.00000000
63 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
64 0.00000000 0.00000000 0.22959102 1.32209944 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.22994030 1.32411078 0.00000000
67 0.00000000 0.00000000 2.95630422 -0.51338113 0.00000000
68 -0.04442238 0.13855205 0.00000000 0.00000000 -1.29765820
69 0.00000000 0.00000000 1.32411078 -0.22994030 0.00000000
70 -0.09702111 0.30594454 0.00000000 0.00000000 -2.90444945
16 17 18 19 20
1 0.00000000 0.00000000 -0.25014269 -0.18942397 0.00000000
2 0.00000000 0.00000000 -0.15471145 -0.08444085 0.00000000
3 0.00000000 0.00000000 0.77883829 0.32839423 0.00000000
4 0.00000000 0.00000000 -0.14966883 0.01881684 0.00000000
5 0.38013794 1.99625660 0.00000000 0.00000000 -0.56344860
6 -1.99625660 0.38013794 0.00000000 0.00000000 0.26891990
7 0.00000000 0.00000000 -1.31046837 1.53044013 0.00000000
8 -1.43580622 -7.53999360 0.00000000 0.00000000 2.14257866
9 7.53999360 -1.43580622 0.00000000 0.00000000 -1.02259912
10 0.00000000 0.00000000 4.99648321 -5.76933439 0.00000000
11 0.26820988 1.40847754 0.00000000 0.00000000 -0.44173583
12 -1.40847754 0.26820988 0.00000000 0.00000000 0.21082945
13 0.00000000 0.00000000 -0.89300585 1.13251209 0.00000000
14 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00135021 0.00709049 0.00000000 0.00000000 -0.08264219
17 0.00000000 0.00000000 -0.03588787 -0.05076293 0.00000000
18 -0.00709049 0.00135021 0.00000000 0.00000000 0.03944305
19 0.00000000 0.00000000 0.05318850 0.09092032 0.00000000
20 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00953574 -0.05007598 0.00000000 0.00000000 0.57174042
23 0.00000000 0.00000000 0.10124918 0.28478263 0.00000000
24 0.05007598 -0.00953574 0.00000000 0.00000000 -0.27287738
25 0.00000000 0.00000000 -0.51786662 -0.64997481 0.00000000
26 0.56116603 2.94690760 0.00000000 0.00000000 -0.82915063
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26 -2.65234248 4.20247699 0.00000000 0.00000000 0.00000000
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31 -1.18827317 1.88274730 0.00000000 0.00000000 0.00000000
32 4.20247699 2.65234248 0.00000000 0.00000000 0.00000000
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34 1.88274730 1.18827317 0.00000000 0.00000000 0.00000000
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43 -1.19001037 1.88549979 0.00000000 0.00000000 0.00000000
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45 0.00000000 0.00000000 -6.02598914 -0.38605175 0.10920578
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47 -0.16453623 -0.10384505 0.00000000 0.00000000 0.00000000
48 0.00000000 0.00000000 0.59063451 0.02137032 0.03567316
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51 0.01414673 -0.02241463 0.00000000 0.00000000 0.00000000
52 0.00000000 0.00000000 0.02365088 3.59178316 3.44602152
53 -0.02241463 -0.01414673 0.00000000 0.00000000 0.00000000
54 0.00000000 0.00000000 0.06568226 3.57289411 3.48791834
55 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.01386877 0.02197422 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 -0.07390211 3.33737347 3.31065398
59 0.02197422 0.01386877 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 -0.14196479 3.40372214 3.20829461
61 0.65307720 -1.03476150 0.00000000 0.00000000 0.00000000
62 -0.46275941 -0.29206500 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
64 0.29206500 -0.46275941 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.29819445 -0.47247115 0.00000000 0.00000000 0.00000000
67 -1.03476150 -0.65307720 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.46725819 0.08480779 -0.03487469
69 -0.47247115 -0.29819445 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.30413844 0.16333869 -0.03904688
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 1.00670469 0.14543819 -0.09886275 0.06638727 0.00000000
2 -0.00559196 -0.00079099 -0.25705145 -0.00859937 0.00000000
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6 0.00000000 0.00000000 0.00000000 0.00000000 0.34558224
7 0.00062567 -0.00492889 0.04454982 -0.09350139 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.94094639
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14 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00131404
17 0.00074478 -0.00033819 -0.02419582 -0.00117008 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00084480
19 0.00065883 -0.00094294 -0.02351715 0.00208730 0.00000000
20 0.00054415 -0.00508435 -0.28115769 -0.00111337 0.00000000
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27 0.00000000 0.00000000 0.00000000 0.00000000 0.22497298
28 0.00037357 -0.00255512 0.02883322 -0.06115794 0.00000000
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32 0.00000000 0.00000000 0.00000000 0.00000000 0.50305488
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55 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
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57 0.00000000 0.00000000 0.00000000 0.00000000 0.01292603
58 0.00008973 -0.07736566 -0.01744248 0.32969160 0.00000000
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60 0.00134514 -0.07838259 0.00076250 0.33085790 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.45437618
62 0.00000000 0.00000000 0.00000000 0.00000000 0.13064010
63 -0.00002292 0.00192229 -0.03361225 0.04618762 0.00000000
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70 -0.00015225 0.00439852 -0.07474594 0.10258014 0.00000000
6 7 8 9 10
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5 -0.34558224 0.00000000 0.07477329 0.33038507 0.00000000
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8 1.24784169 0.00000000 -0.26938206 -1.19026205 0.00000000
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31 -0.22537758 0.00000000 0.04813984 0.21270542 0.00000000
32 -0.78247310 0.00000000 -0.47936265 0.10849014 0.00000000
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41 -0.31097611 0.00000000 0.67885922 -0.15364053 0.00000000
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43 0.72846070 0.00000000 0.55947780 2.47204728 0.00000000
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45 0.00000000 -1.31391415 0.00000000 0.00000000 2.47683871
46 -0.37320661 0.00000000 -0.30573565 -1.35089004 0.00000000
47 -0.58050154 0.00000000 1.35089004 -0.30573565 0.00000000
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52 0.00000000 -0.00259540 0.00000000 0.00000000 0.00332960
53 -0.00253813 0.00000000 -0.00200219 0.00045314 0.00000000
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55 0.00000000 -0.06149605 0.00000000 0.00000000 0.07630938
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62 -0.20320320 0.00000000 0.44243376 -0.10013234 0.00000000
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67 -0.45437618 0.00000000 0.98931197 -0.22390271 0.00000000
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69 -0.20432986 0.00000000 0.44162576 -0.09994947 0.00000000
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11 12 13 14 15
1 2.62693667 1.09295848 0.00000000 0.00000000 -0.09121494
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3 -6.15426987 -2.75577034 0.00000000 0.00000000 0.32727823
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63 -0.13331723 -0.05628207 0.00000000 0.00000000 -0.65884718
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16 17 18 19 20
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65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.13763618 1.91376969 0.00000000 0.00000000 0.00000000
67 -4.27172202 -2.53931575 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 -1.94911536 0.08615243 -0.03136874
69 -1.91376969 -1.13763618 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -4.38052388 0.16473384 -0.03230993
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49962463
2 0.05267211
3 0.25285711
4 0.35352351
5 0.45528997
6 0.45528997
7 0.45678684
8 0.57267300
9 0.57267300
10 0.77010173
11 1.11357378
12 1.23718270
13 1.81069059
14 1.81069059
15 1.88187193
16 1.89299038
17 1.89299038
18 1.97456243
19 1.99344626
20 2.05070223
21 2.05070223
22 2.06722769
23 2.06722769
24 2.11293255
25 2.11293255
26 2.17907633
27 2.17907633
28 2.55784211
29 3.09063141
30 3.16234462
31 4.43149703
32 4.43149703
33 4.49376782
34 4.49376782
35 4.49521995
36 4.62311725
37 6.05438775
38 6.05438775
39 6.05439885
40 6.05439885
41 6.05675728
42 6.05675728
43 6.06517895
44 6.08576201
45 6.08576201
46 6.08581040
47 6.08581040
48 6.08868759
49 6.08868759
50 6.12139804
51 8.06287243
52 8.10228545
53 8.10228545
54 8.11962588
55 8.11962588
56 8.16396173
57 8.16396173
58 8.19528283
59 8.19528283
60 8.43592871
61 9.65395341
62 9.69219187
63 9.70149501
64 9.70149501
65 9.73221838
66 9.74899804
67 9.74899804
68 9.84328307
69 22.45605608
70 22.74195859
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49962463
2 0.05267211
3 0.25285711
4 0.35352351
5 0.45528997
6 0.45528997
7 0.45678684
8 0.57267300
9 0.57267300
10 0.77010173
11 1.11357378
12 1.23718270
13 1.81069059
14 1.81069059
15 1.88187193
16 1.89299038
17 1.89299038
18 1.97456243
19 1.99344626
20 2.05070223
21 2.05070223
22 2.06722769
23 2.06722769
24 2.11293255
25 2.11293255
26 2.17907633
27 2.17907633
28 2.55784211
29 3.09063141
30 3.16234462
31 4.43149703
32 4.43149703
33 4.49376782
34 4.49376782
35 4.49521995
36 4.62311725
37 6.05438775
38 6.05438775
39 6.05439885
40 6.05439885
41 6.05675728
42 6.05675728
43 6.06517895
44 6.08576201
45 6.08576201
46 6.08581040
47 6.08581040
48 6.08868759
49 6.08868759
50 6.12139804
51 8.06287243
52 8.10228545
53 8.10228545
54 8.11962588
55 8.11962588
56 8.16396173
57 8.16396173
58 8.19528283
59 8.19528283
60 8.43592871
61 9.65395341
62 9.69219187
63 9.70149501
64 9.70149501
65 9.73221838
66 9.74899804
67 9.74899804
68 9.84328307
69 22.45605608
70 22.74195859
Total CPU time for UHF = 1.696 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 16.696 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.335259 | 9.122870 |
| 2 | 0.343367 | 9.343482 |
| 3 | 0.467144 | 12.711638 |
| 4 | 0.478881 | 13.031004 |
| 5 | 0.581407 | 15.820880 |
| 6 | 0.581407 | 15.820880 |
| 7 | 0.604220 | 16.441673 |
| 8 | 0.604220 | 16.441673 |
| 9 | 0.615279 | 16.742594 |
| 10 | 0.642054 | 17.471176 |
| 11 | 0.663595 | 18.057342 |
| 12 | 0.664951 | 18.094245 |
| 13 | 0.845580 | 23.009391 |
| 14 | 0.845580 | 23.009391 |
| 15 | 0.849506 | 23.116240 |
| 16 | 0.849506 | 23.116240 |
| 17 | 0.990947 | 26.965029 |
| 18 | 0.998226 | 27.163107 |
| 19 | 1.227228 | 33.394566 |
| 20 | 1.230594 | 33.486158 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -0.887827 0.788236 0.180436
3 -0.000000 -0.000000 0.511071 0.261194 0.081343
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 0.140912 -1.331967 -0.000000 1.793992 0.722644
8 1.331967 0.140912 0.000000 1.793992 0.722644
9 -0.000000 -0.000000 0.912311 0.832311 0.341402
10 0.000000 0.000000 -0.000000 0.000000 0.000000
11 -0.000000 0.000000 0.000000 0.000000 0.000000
12 -0.000000 0.000000 0.185657 0.034469 0.015280
13 -0.059317 0.042617 0.000000 0.005335 0.003007
14 -0.042617 -0.059317 -0.000000 0.005335 0.003007
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 0.236024 0.055707 0.037072
19 0.000000 -0.000000 -0.020228 0.000409 0.000335
20 -0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 9.122870 eV f = 0.0000 <S**2> = 0.2110
-------------------------------------------------------------
1A -> 2A = -0.692909
1B -> 2B = -0.692909
-------------------------------------------------------------
Excitation n. 2: 9.343482 eV f = 0.1804 <S**2> = 0.2060
-------------------------------------------------------------
1A -> 2A = -0.693373
1A -> 7A = 0.116274
1B -> 2B = 0.693373
1B -> 7B = 0.116274
-------------------------------------------------------------
Excitation n. 3: 12.711638 eV f = 0.0813 <S**2> = 1.0277
-------------------------------------------------------------
1A -> 3A = -0.696225
1B -> 3B = 0.696225
-------------------------------------------------------------
Excitation n. 4: 13.031004 eV f = 0.0000 <S**2> = 1.0010
-------------------------------------------------------------
1A -> 3A = -0.698866
1B -> 3B = -0.698866
-------------------------------------------------------------
Excitation n. 5: 15.820880 eV f = 0.0000 <S**2> = 1.0722
-------------------------------------------------------------
1A -> 5A = -0.661418
1A -> 6A = -0.154806
1A -> 8A = 0.184648
1B -> 5B = 0.674693
1B -> 8B = -0.152590
1B -> 9B = -0.118528
-------------------------------------------------------------
Excitation n. 6: 15.820880 eV f = 0.0000 <S**2> = 1.0722
-------------------------------------------------------------
1A -> 5A = 0.154806
1A -> 6A = -0.661418
1A -> 9A = 0.184648
1B -> 6B = 0.674693
1B -> 8B = 0.118528
1B -> 9B = -0.152590
-------------------------------------------------------------
Excitation n. 7: 16.441673 eV f = 0.7226 <S**2> = 0.9410
-------------------------------------------------------------
1A -> 5A = -0.572742
1A -> 6A = 0.349322
1A -> 8A = 0.196060
1A -> 9A = -0.101738
1B -> 5B = -0.420148
1B -> 6B = 0.523006
1B -> 8B = 0.219370
-------------------------------------------------------------
Excitation n. 8: 16.441673 eV f = 0.7226 <S**2> = 0.9410
-------------------------------------------------------------
1A -> 5A = -0.349322
1A -> 6A = -0.572742
1A -> 8A = 0.101738
1A -> 9A = 0.196060
1B -> 5B = -0.523006
1B -> 6B = -0.420148
1B -> 9B = 0.219370
-------------------------------------------------------------
Excitation n. 9: 16.742594 eV f = 0.3414 <S**2> = 1.0802
-------------------------------------------------------------
1A -> 2A = -0.126803
1A -> 3A = 0.106475
1A -> 4A = -0.144719
1A -> 7A = -0.656785
1A -> 10A = 0.134907
1B -> 2B = 0.126803
1B -> 3B = -0.106475
1B -> 4B = -0.144719
1B -> 7B = -0.656785
1B -> 10B = -0.134907
-------------------------------------------------------------
Excitation n. 10: 17.471176 eV f = 0.0000 <S**2> = 0.8627
-------------------------------------------------------------
1A -> 2A = 0.112926
1A -> 4A = 0.228138
1A -> 7A = 0.644441
1A -> 10A = -0.130060
1B -> 2B = 0.112926
1B -> 4B = -0.228138
1B -> 7B = -0.644441
1B -> 10B = -0.130060
-------------------------------------------------------------
Excitation n. 11: 18.057342 eV f = 0.0000 <S**2> = 0.8573
-------------------------------------------------------------
1A -> 4A = 0.662850
1A -> 7A = -0.223669
1B -> 4B = -0.662850
1B -> 7B = 0.223669
-------------------------------------------------------------
Excitation n. 12: 18.094245 eV f = 0.0153 <S**2> = 0.8458
-------------------------------------------------------------
1A -> 4A = 0.686354
1A -> 7A = -0.149589
1B -> 4B = 0.686354
1B -> 7B = -0.149589
-------------------------------------------------------------
Excitation n. 13: 23.009391 eV f = 0.0030 <S**2> = 1.0582
-------------------------------------------------------------
1A -> 5A = -0.212315
1A -> 8A = -0.627063
1A -> 9A = -0.238700
1B -> 5B = -0.221586
1B -> 8B = -0.502115
1B -> 9B = -0.445046
-------------------------------------------------------------
Excitation n. 14: 23.009391 eV f = 0.0030 <S**2> = 1.0582
-------------------------------------------------------------
1A -> 6A = -0.212315
1A -> 8A = 0.238700
1A -> 9A = -0.627063
1B -> 6B = -0.221586
1B -> 8B = 0.445046
1B -> 9B = -0.502115
-------------------------------------------------------------
Excitation n. 15: 23.116240 eV f = 0.0000 <S**2> = 0.9285
-------------------------------------------------------------
1A -> 5A = 0.180522
1A -> 8A = 0.613673
1A -> 9A = 0.291992
1B -> 5B = -0.193931
1B -> 8B = -0.470743
1B -> 9B = -0.490158
-------------------------------------------------------------
Excitation n. 16: 23.116240 eV f = 0.0000 <S**2> = 0.9285
-------------------------------------------------------------
1A -> 6A = 0.180522
1A -> 8A = -0.291992
1A -> 9A = 0.613673
1B -> 6B = -0.193931
1B -> 8B = 0.490158
1B -> 9B = -0.470743
-------------------------------------------------------------
Excitation n. 17: 26.965029 eV f = 0.0000 <S**2> = 1.1322
-------------------------------------------------------------
1A -> 7A = -0.149337
1A -> 10A = -0.683158
1B -> 7B = 0.149337
1B -> 10B = -0.683158
-------------------------------------------------------------
Excitation n. 18: 27.163107 eV f = 0.0371 <S**2> = 0.8599
-------------------------------------------------------------
1A -> 7A = 0.145586
1A -> 10A = 0.684497
1B -> 7B = 0.145586
1B -> 10B = -0.684497
-------------------------------------------------------------
Excitation n. 19: 33.394566 eV f = 0.0003 <S**2> = 1.0474
-------------------------------------------------------------
1A -> 11A = 0.681982
1A -> 12A = 0.156999
1B -> 11B = 0.681982
1B -> 12B = 0.156999
-------------------------------------------------------------
Excitation n. 20: 33.486158 eV f = 0.0000 <S**2> = 0.9620
-------------------------------------------------------------
1A -> 11A = -0.677346
1A -> 12A = -0.177861
1B -> 11B = 0.677346
1B -> 12B = 0.177861
Thomas-Reiche-Kuhn sum rule = 2.107172
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 19.527 seconds
Reference in New Issue Copy Permalink