sfBSE/output/H2/CIS/h2_cis_quack_33.out

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2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000097 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.760718 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 3.9684248635
------------------
Nuclear repulsion energy = 0.2519891479
------------------
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 = 1.129 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8919413984 | -0.4662014866 | 1.000000 |
| 2 | -0.9247938169 | -0.4373825548 | 0.037765 |
| 3 | -0.9426914276 | -0.4548129488 | 0.048078 |
| 4 | -0.9666133604 | -0.4959032364 | 0.050035 |
| 5 | -0.9871151676 | -0.5413705586 | 0.038891 |
| 6 | -0.9976705300 | -0.5749939195 | 0.023988 |
| 7 | -1.0014533570 | -0.5948219690 | 0.013001 |
| 8 | -1.0025620165 | -0.6054005072 | 0.006639 |
| 9 | -1.0028563106 | -0.6108196938 | 0.003307 |
| 10 | -1.0029308410 | -0.6135467781 | 0.001632 |
| 11 | -1.0029492983 | -0.6149068446 | 0.000802 |
| 12 | -1.0029538204 | -0.6155817459 | 0.000394 |
| 13 | -1.0029549225 | -0.6159156585 | 0.000194 |
| 14 | -1.0029551904 | -0.6160805681 | 0.000095 |
| 15 | -1.0029552555 | -0.6161619225 | 0.000047 |
| 16 | -1.0029552713 | -0.6162020296 | 0.000023 |
| 17 | -1.0029552751 | -0.6162217938 | 0.000011 |
| 18 | -1.0029552760 | -0.6162315308 | 0.000006 |
| 19 | -1.0029552763 | -0.6162363270 | 0.000003 |
| 20 | -1.0029552763 | -0.6162386892 | 0.000001 |
| 21 | -1.0029552763 | -0.6162398526 | 0.000001 |
| 22 | -1.0029552763 | -0.6162404255 | 0.000000 |
| 23 | -1.0029552763 | -0.6162407077 | 0.000000 |
| 24 | -1.0029552763 | -0.6162408466 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5117920249 au
One-electron a energy: -0.7558960125 au
One-electron b energy: -0.7558960125 au
Kinetic energy: 0.9812834492 au
Kinetic a energy: 0.4906417246 au
Kinetic b energy: 0.4906417246 au
Potential energy: -2.4930754741 au
Potential a energy: -1.2465377371 au
Potential b energy: -1.2465377371 au
-------------------------------------------------
Two-electron energy: 0.2568476007 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.2568476007 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8730884473 au
Hartree aa energy: 0.3081204233 au
Hartree ab energy: 0.2568476007 au
Hartree bb energy: 0.3081204233 au
Exchange energy: -0.6162408466 au
Exchange a energy: -0.3081204233 au
Exchange b energy: -0.3081204233 au
-------------------------------------------------
Electronic energy: -1.2549444243 au
Nuclear repulsion: 0.2519891479 au
UHF energy: -1.0029552763 au
-------------------------------------------------
UHF HOMO a energy: -13.579798 eV
UHF LUMO a energy: 1.538334 eV
UHF HOMOa-LUMOa gap: 15.118132 eV
-------------------------------------------------
UHF HOMO b energy: -13.579798 eV
UHF LUMO b energy: 1.538334 eV
UHF HOMOb-LUMOb gap : 15.118132 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.170263
<S**2> (exact) : 0.000000
<S**2> : 0.927510
-------------------------------------------------
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 -1.00101867 0.18492049 -0.11130764 -0.10977783 0.00000000
2 0.00636481 0.00721059 -0.24686333 0.04890118 0.00000000
3 0.00583304 0.01208607 2.65434885 -0.31821081 0.00000000
4 0.00162407 0.22295758 -2.18650484 0.71150268 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.33433449
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.49382906
7 -0.00059535 0.00346127 0.04779098 0.13574202 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.20611379
9 0.00000000 0.00000000 0.00000000 0.00000000 1.78149145
10 0.00202908 -0.02138914 -0.16381858 -0.48729486 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.67930347
12 0.00000000 0.00000000 0.00000000 0.00000000 -1.00336580
13 -0.00325846 -0.01465018 0.09635157 0.28285171 0.00000000
14 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00034048
17 -0.00078285 -0.00049542 -0.02492912 0.00011009 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00050291
19 -0.00064396 0.00009549 -0.02138011 0.00350926 0.00000000
20 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00321860
23 -0.00039804 0.00114613 -0.27319701 0.03217555 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00475403
25 -0.00126471 -0.00291366 -0.28750018 0.02313690 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.48715372
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.32179292
28 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.21786177
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.21754732
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.71955084
33 -0.00030843 0.00377231 0.03201706 0.09161059 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.32132846
35 -0.00082709 0.00648596 0.06757065 0.19597032 0.00000000
36 -0.07261726 -0.74408616 -0.03159460 0.00625524 0.00000000
37 0.00671951 -0.02113421 -0.01573324 -0.35949262 0.00000000
38 0.02031113 0.77813287 0.29603849 3.00067778 0.00000000
39 0.01195693 -0.95793538 0.26547093 -2.11309990 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.22296346
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.32932838
42 0.00058941 0.00587827 -0.09162829 -0.05369930 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 0.81093888
44 0.00000000 0.00000000 0.00000000 0.00000000 1.19779800
45 0.00103782 -0.02349515 0.33305760 0.18762864 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.41855041
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.61822025
48 0.00575125 0.01202671 -0.17232112 -0.09078365 0.00000000
49 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00079988
52 -0.00034887 -0.00889082 -0.00483735 -0.02596368 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00118146
54 -0.00032192 -0.00818653 -0.00158467 -0.02196065 0.00000000
55 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00579685
58 -0.00027517 -0.07693339 -0.03022925 -0.31583758 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00856224
60 -0.00174115 -0.07984154 -0.04140655 -0.33344249 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.32651204
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.21567989
63 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.14602062
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.14555977
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.48227490
68 0.00004712 0.00389000 -0.06314662 -0.03589484 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.21499918
70 0.00015798 0.00903171 -0.13287749 -0.07635489 0.00000000
6 7 8 9 10
1 0.00000000 0.04128321 0.00000000 0.00000000 0.38998449
2 0.00000000 -0.05720603 0.00000000 0.00000000 0.08927254
3 0.00000000 0.44395381 0.00000000 0.00000000 -0.80753036
4 0.00000000 -0.23886955 0.00000000 0.00000000 0.84130948
5 -0.49382906 0.00000000 -0.38636129 -0.11638081 0.00000000
6 0.33433449 0.00000000 0.11638081 -0.38636129 0.00000000
7 0.00000000 -0.47449354 0.00000000 0.00000000 0.60040227
8 1.78149145 0.00000000 1.39541086 0.42032951 0.00000000
9 -1.20611379 0.00000000 -0.42032951 1.39541086 0.00000000
10 0.00000000 1.69381061 0.00000000 0.00000000 -2.20207942
11 -1.00336580 0.00000000 -0.84800891 -0.25543958 0.00000000
12 0.67930347 0.00000000 0.25543958 -0.84800891 0.00000000
13 0.00000000 -0.97902740 0.00000000 0.00000000 1.55157158
14 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00050291 0.00000000 -0.00298998 -0.00090065 0.00000000
17 0.00000000 -0.00012290 0.00000000 0.00000000 0.00789787
18 -0.00034048 0.00000000 0.00090065 -0.00298998 0.00000000
19 0.00000000 -0.01094683 0.00000000 0.00000000 0.00472297
20 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00475403 0.00000000 0.01962045 0.00591013 0.00000000
23 0.00000000 -0.06070253 0.00000000 0.00000000 0.09147892
24 0.00321860 0.00000000 -0.00591013 0.01962045 0.00000000
25 0.00000000 -0.00916368 0.00000000 0.00000000 0.08504300
26 -0.71955084 0.00000000 -0.55897583 -0.16837624 0.00000000
27 0.21786177 0.00000000 0.07530014 -0.24998159 0.00000000
28 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
29 -0.32179292 0.00000000 -0.24998159 -0.07530014 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.32132846 0.00000000 -0.25039185 -0.07542372 0.00000000
32 0.48715372 0.00000000 0.16837624 -0.55897583 0.00000000
33 0.00000000 -0.31104747 0.00000000 0.00000000 0.37934867
34 0.21754732 0.00000000 0.07542372 -0.25039185 0.00000000
35 0.00000000 -0.68360722 0.00000000 0.00000000 0.86864310
36 0.00000000 0.11177132 0.00000000 0.00000000 -0.25813719
37 0.00000000 -0.12191414 0.00000000 0.00000000 -0.03344367
38 0.00000000 0.79214422 0.00000000 0.00000000 0.50667389
39 0.00000000 -0.35227266 0.00000000 0.00000000 -0.80693253
40 -0.32932838 0.00000000 0.64690162 0.19486149 0.00000000
41 0.22296346 0.00000000 -0.19486149 0.64690162 0.00000000
42 0.00000000 0.41935548 0.00000000 0.00000000 0.71769220
43 1.19779800 0.00000000 -2.35694773 -0.70996630 0.00000000
44 -0.81093888 0.00000000 0.70996630 -2.35694773 0.00000000
45 0.00000000 -1.50806507 0.00000000 0.00000000 -2.64213929
46 -0.61822025 0.00000000 1.30398067 0.39278865 0.00000000
47 0.41855041 0.00000000 -0.39278865 1.30398067 0.00000000
48 0.00000000 0.78364523 0.00000000 0.00000000 1.72741682
49 0.00000000 -0.00221564 0.00000000 0.00000000 -0.00481275
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00118146 0.00000000 -0.00194095 -0.00058466 0.00000000
52 0.00000000 -0.00221564 0.00000000 0.00000000 -0.00481275
53 0.00079988 0.00000000 0.00058466 -0.00194095 0.00000000
54 0.00000000 -0.01330739 0.00000000 0.00000000 -0.00346247
55 0.00000000 -0.09927952 0.00000000 0.00000000 -0.05237558
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00856224 0.00000000 0.01187141 0.00357594 0.00000000
58 0.00000000 -0.09927952 0.00000000 0.00000000 -0.05237558
59 -0.00579685 0.00000000 -0.00357594 0.01187141 0.00000000
60 0.00000000 -0.04885501 0.00000000 0.00000000 -0.04414940
61 -0.48227490 0.00000000 0.94116126 0.28349919 0.00000000
62 0.14602062 0.00000000 -0.12678469 0.42090011 0.00000000
63 0.00000000 0.27735635 0.00000000 0.00000000 0.45767295
64 -0.21567989 0.00000000 0.42090011 0.12678469 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.21499918 0.00000000 0.42126186 0.12689366 0.00000000
67 0.32651204 0.00000000 -0.28349919 0.94116126 0.00000000
68 0.00000000 0.27735635 0.00000000 0.00000000 0.45767295
69 0.14555977 0.00000000 -0.12689366 0.42126186 0.00000000
70 0.00000000 0.60570600 0.00000000 0.00000000 1.03992762
11 12 13 14 15
1 -2.73241268 0.79647160 -0.47036662 0.00000000 0.00000000
2 -1.26648430 0.53341067 -0.02922595 0.00000000 0.00000000
3 6.42796388 -2.35076787 0.86774265 0.00000000 0.00000000
4 -0.61681988 0.40381618 -0.01326133 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 0.72505321 -1.90281621
6 0.00000000 0.00000000 0.00000000 1.90281621 0.72505321
7 -0.01063206 -0.23578788 1.55075632 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 -2.75420254 7.22807810
9 0.00000000 0.00000000 0.00000000 -7.22807810 -2.75420254
10 0.04239114 0.89744748 -5.76506596 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.51534288 -1.35245630
12 0.00000000 0.00000000 0.00000000 1.35245630 0.51534288
13 0.07367226 -0.45364458 1.08262543 0.00000000 0.00000000
14 -0.05721650 0.01689373 -0.05538926 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00588372 0.01544113
17 -0.05721650 0.01689373 -0.05538926 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.01544113 -0.00588372
19 -0.05432439 0.01516418 0.06954917 0.00000000 0.00000000
20 -0.91252279 0.32388499 0.10398281 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.04069488 -0.10679889
23 -0.91252279 0.32388499 0.10398281 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.10679889 0.04069488
25 -0.92769999 0.36960641 -0.71170452 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 1.07152038 -2.81207821
27 0.00000000 0.00000000 0.00000000 1.25759961 0.47919848
28 -0.00798045 -0.14500601 1.04583409 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 0.47919848 -1.25759961
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.47978072 -1.25912764
32 0.00000000 0.00000000 0.00000000 2.81207821 1.07152038
33 -0.00798045 -0.14500601 1.04583409 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 1.25912764 0.47978072
35 -0.01767104 -0.34594385 2.27479009 0.00000000 0.00000000
36 -0.92075265 -2.79419513 -0.56661393 0.00000000 0.00000000
37 -0.25681780 -1.32720747 -0.06782503 0.00000000 0.00000000
38 1.62402573 6.56957503 1.09369812 0.00000000 0.00000000
39 0.02534827 -0.63720505 -0.11396899 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 0.23226459 -0.60955090
41 0.00000000 0.00000000 0.00000000 0.60955090 0.23226459
42 0.21280193 -0.09512649 -1.30887033 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 -0.87555730 2.29779635
44 0.00000000 0.00000000 0.00000000 -2.29779635 -0.87555730
45 -0.80434255 0.36503323 4.81629258 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 0.12519914 -0.32857029
47 0.00000000 0.00000000 0.00000000 0.32857029 0.12519914
48 0.40458359 -0.27329948 -0.81964725 0.00000000 0.00000000
49 -0.01943347 -0.05842011 -0.05692674 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.01040273 -0.02730074
52 -0.01943347 -0.05842011 -0.05692674 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.02730074 0.01040273
54 -0.01762060 -0.05718568 0.06705201 0.00000000 0.00000000
55 -0.24768666 -0.97108121 0.06062092 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.07171945 0.18821921
58 -0.24768666 -0.97108121 0.06062092 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.18821921 -0.07171945
60 -0.23244018 -0.99305453 -0.72099944 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.34507595 -0.90561092
62 0.00000000 0.00000000 0.00000000 0.40500151 0.15432265
63 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 0.15432265 -0.40500151
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.15429830 -0.40493759
67 0.00000000 0.00000000 0.00000000 0.90561092 0.34507595
68 0.13139388 -0.05599677 -0.88934472 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.40493759 0.15429830
70 0.31233905 -0.13817826 -1.91738468 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 -0.26465856
2 0.00000000 0.00000000 0.00000000 0.00000000 -0.02848593
3 0.00000000 0.00000000 0.00000000 0.00000000 0.52207527
4 0.00000000 0.00000000 0.00000000 0.00000000 -0.49443120
5 0.44901801 0.72102511 -0.18779782 -0.26454117 0.00000000
6 0.72102511 -0.44901801 -0.26454117 0.18779782 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 -1.63194594
8 -1.70907953 -2.74440943 0.70686813 0.99572895 0.00000000
9 -2.74440943 1.70907953 0.99572895 -0.70686813 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 6.32129643
11 0.37746670 0.60612930 -0.14454172 -0.20360852 0.00000000
12 0.60612930 -0.37746670 -0.20360852 0.14454172 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 -1.66775174
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.02531849 0.04065598 -0.06004539 -0.08458286 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.01400104
18 0.04065598 -0.02531849 -0.08458286 0.06004539 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01179220
20 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.18098440 -0.29062152 0.41649348 0.58669304 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 -0.02110989
24 -0.29062152 0.18098440 0.58669304 -0.41649348 0.00000000
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53 -0.01250331 -0.00736358 0.00000000 0.00000000 0.00000000
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55 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
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57 0.00854026 -0.01450131 0.00000000 0.00000000 0.00000000
58 0.00000000 0.00000000 0.10359824 -3.22605995 3.42656270
59 0.01450131 0.00854026 0.00000000 0.00000000 0.00000000
60 0.00000000 0.00000000 0.19061537 -3.20960532 3.38892530
61 -2.36728554 4.01963772 0.00000000 0.00000000 0.00000000
62 -1.79763664 -1.05868228 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
64 -1.05868228 1.79763664 0.00000000 0.00000000 0.00000000
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67 -4.01963772 -2.36728554 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.95265208 0.06933725 0.13276026
69 -1.80097628 -1.06064910 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 4.24199493 0.08673751 0.24288402
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.07261726 -0.74408616 0.03159460 0.00625524 0.00000000
2 -0.00671951 -0.02113421 0.01573324 -0.35949262 0.00000000
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17 0.00034887 -0.00889082 0.00483735 -0.02596368 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00077487
19 0.00032192 -0.00818653 0.00158467 -0.02196065 0.00000000
20 0.00027517 -0.07693339 0.03022925 -0.31583758 0.00000000
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63 -0.00030843 -0.00377231 0.03201706 -0.09161059 0.00000000
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6 7 8 9 10
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46 0.65806185 0.00000000 0.81222249 -0.35307666 0.00000000
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11 12 13 14 15
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16 17 18 19 20
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64 -1.00645277 0.04835481 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.00945698 0.04849915 0.00000000 0.00000000 0.00000000
67 -0.10812464 -2.25049680 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 1.73683444 0.06735860 0.13369349
69 -0.04849915 -1.00945698 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 3.74632973 0.08312323 0.24408936
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49904838
2 0.05653272
3 0.25070468
4 0.34951211
5 0.44465187
6 0.44465187
7 0.49376744
8 0.59363020
9 0.59363020
10 0.82803714
11 1.13750316
12 1.24199033
13 1.72271084
14 1.82021619
15 1.82021619
16 1.89527665
17 1.89527665
18 1.97625709
19 1.97625709
20 1.99479240
21 2.05983394
22 2.05983394
23 2.11588567
24 2.11971041
25 2.11971041
26 2.29495026
27 2.29495026
28 2.82368368
29 3.07355393
30 3.15292652
31 4.32281551
32 4.42089784
33 4.42089784
34 4.51203719
35 4.51203719
36 4.79097221
37 6.03807648
38 6.03807648
39 6.04048740
40 6.05320677
41 6.05320677
42 6.05399904
43 6.05399904
44 6.08490368
45 6.08490368
46 6.08549238
47 6.08549238
48 6.11384598
49 6.11384598
50 6.23163888
51 8.05665833
52 8.05665833
53 8.08647766
54 8.11526103
55 8.11526103
56 8.16652824
57 8.16652824
58 8.28098646
59 8.28098646
60 8.73349349
61 9.61927801
62 9.69196252
63 9.69285626
64 9.69285626
65 9.74151394
66 9.75797747
67 9.75797747
68 9.95771874
69 22.20533153
70 23.04844464
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49904838
2 0.05653272
3 0.25070468
4 0.34951211
5 0.44465187
6 0.44465187
7 0.49376744
8 0.59363020
9 0.59363020
10 0.82803714
11 1.13750316
12 1.24199033
13 1.72271084
14 1.82021619
15 1.82021619
16 1.89527665
17 1.89527665
18 1.97625709
19 1.97625709
20 1.99479240
21 2.05983394
22 2.05983394
23 2.11588567
24 2.11971041
25 2.11971041
26 2.29495026
27 2.29495026
28 2.82368368
29 3.07355393
30 3.15292652
31 4.32281551
32 4.42089784
33 4.42089784
34 4.51203719
35 4.51203719
36 4.79097221
37 6.03807648
38 6.03807648
39 6.04048740
40 6.05320677
41 6.05320677
42 6.05399904
43 6.05399904
44 6.08490368
45 6.08490368
46 6.08549238
47 6.08549238
48 6.11384598
49 6.11384598
50 6.23163888
51 8.05665833
52 8.05665833
53 8.08647766
54 8.11526103
55 8.11526103
56 8.16652824
57 8.16652824
58 8.28098646
59 8.28098646
60 8.73349349
61 9.61927801
62 9.69196252
63 9.69285626
64 9.69285626
65 9.74151394
66 9.75797747
67 9.75797747
68 9.95771874
69 22.20533153
70 23.04844464
Total CPU time for UHF = 1.919 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 14.728 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.314174 | 8.549102 |
| 2 | 0.333049 | 9.062715 |
| 3 | 0.461123 | 12.547801 |
| 4 | 0.478873 | 13.030793 |
| 5 | 0.570020 | 15.511033 |
| 6 | 0.570020 | 15.511033 |
| 7 | 0.605289 | 16.470753 |
| 8 | 0.605289 | 16.470753 |
| 9 | 0.628643 | 17.106245 |
| 10 | 0.635650 | 17.296918 |
| 11 | 0.662697 | 18.032902 |
| 12 | 0.683994 | 18.612431 |
| 13 | 0.834172 | 22.698967 |
| 14 | 0.834172 | 22.698967 |
| 15 | 0.842657 | 22.929866 |
| 16 | 0.842657 | 22.929866 |
| 17 | 1.033283 | 28.117075 |
| 18 | 1.043953 | 28.407414 |
| 19 | 1.245288 | 33.886025 |
| 20 | 1.250492 | 34.027618 |
-------------------------------------------------------------
---------------------------------------------------------------
Transition dipole moment (au)
---------------------------------------------------------------
# X Y Z dip. str. osc. str.
---------------------------------------------------------------
1 0.000000 0.000000 -0.000000 0.000000 0.000000
2 0.000000 0.000000 -1.071175 1.147417 0.254764
3 -0.000000 0.000000 -0.471283 0.222108 0.068279
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 0.009578 -1.339888 0.000000 1.795393 0.724488
8 1.339888 0.009578 0.000000 1.795393 0.724488
9 -0.000000 0.000000 0.576813 0.332713 0.139438
10 -0.000000 -0.000000 0.000000 0.000000 0.000000
11 0.000000 0.000000 -0.594280 0.353168 0.156029
12 0.000000 0.000000 0.000000 0.000000 0.000000
13 0.004690 -0.111350 0.000000 0.012421 0.006907
14 0.111350 0.004690 -0.000000 0.012421 0.006907
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 -0.205186 0.042101 0.029301
19 -0.000000 0.000000 0.045553 0.002075 0.001723
20 0.000000 -0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.549102 eV f = 0.0000 <S**2> = 0.2449
-------------------------------------------------------------
1A -> 2A = 0.691061
1A -> 4A = -0.113264
1B -> 2B = -0.691061
1B -> 4B = 0.113264
-------------------------------------------------------------
Excitation n. 2: 9.062715 eV f = 0.2548 <S**2> = 0.1702
-------------------------------------------------------------
1A -> 2A = -0.690998
1A -> 7A = -0.102081
1B -> 2B = -0.690998
1B -> 7B = 0.102081
-------------------------------------------------------------
Excitation n. 3: 12.547801 eV f = 0.0683 <S**2> = 1.0880
-------------------------------------------------------------
1A -> 3A = 0.695209
1B -> 3B = -0.695209
-------------------------------------------------------------
Excitation n. 4: 13.030793 eV f = 0.0000 <S**2> = 0.9937
-------------------------------------------------------------
1A -> 3A = -0.699579
1B -> 3B = -0.699579
-------------------------------------------------------------
Excitation n. 5: 15.511033 eV f = 0.0000 <S**2> = 1.1582
-------------------------------------------------------------
1A -> 5A = -0.655053
1A -> 6A = 0.197583
1A -> 9A = -0.175064
1B -> 5B = 0.525728
1B -> 6B = -0.437885
1B -> 9B = -0.174054
-------------------------------------------------------------
Excitation n. 6: 15.511033 eV f = 0.0000 <S**2> = 1.1582
-------------------------------------------------------------
1A -> 5A = -0.197583
1A -> 6A = -0.655053
1A -> 8A = -0.175064
1B -> 5B = 0.437885
1B -> 6B = 0.525728
1B -> 8B = 0.174054
-------------------------------------------------------------
Excitation n. 7: 16.470753 eV f = 0.7245 <S**2> = 0.8671
-------------------------------------------------------------
1A -> 5A = -0.554994
1A -> 6A = 0.381559
1A -> 9A = -0.203600
1B -> 5B = -0.361723
1B -> 6B = 0.568121
1B -> 9B = 0.194822
-------------------------------------------------------------
Excitation n. 8: 16.470753 eV f = 0.7245 <S**2> = 0.8671
-------------------------------------------------------------
1A -> 5A = 0.381559
1A -> 6A = 0.554994
1A -> 8A = 0.203600
1B -> 5B = 0.568121
1B -> 6B = 0.361723
1B -> 8B = 0.194822
-------------------------------------------------------------
Excitation n. 9: 17.106245 eV f = 0.1394 <S**2> = 1.0295
-------------------------------------------------------------
1A -> 2A = -0.130948
1A -> 4A = -0.538179
1A -> 7A = 0.423524
1B -> 2B = -0.130948
1B -> 4B = -0.538179
1B -> 7B = -0.423524
-------------------------------------------------------------
Excitation n. 10: 17.296918 eV f = 0.0000 <S**2> = 0.9511
-------------------------------------------------------------
1A -> 2A = -0.124995
1A -> 4A = -0.677592
1A -> 7A = 0.150340
1B -> 2B = 0.124995
1B -> 4B = 0.677592
1B -> 7B = 0.150340
-------------------------------------------------------------
Excitation n. 11: 18.032902 eV f = 0.1560 <S**2> = 0.9594
-------------------------------------------------------------
1A -> 4A = -0.445478
1A -> 7A = -0.533113
1A -> 10A = 0.118532
1B -> 4B = -0.445478
1B -> 7B = 0.533113
1B -> 10B = 0.118532
-------------------------------------------------------------
Excitation n. 12: 18.612431 eV f = 0.0000 <S**2> = 0.7324
-------------------------------------------------------------
1A -> 4A = 0.154817
1A -> 7A = 0.671012
1A -> 10A = -0.141316
1B -> 4B = -0.154817
1B -> 7B = 0.671012
1B -> 10B = 0.141316
-------------------------------------------------------------
Excitation n. 13: 22.698967 eV f = 0.0069 <S**2> = 1.1314
-------------------------------------------------------------
1A -> 5A = 0.172089
1A -> 6A = -0.127390
1A -> 8A = 0.221108
1A -> 9A = -0.635816
1B -> 5B = 0.108613
1B -> 6B = -0.184516
1B -> 8B = 0.294110
1B -> 9B = 0.605517
-------------------------------------------------------------
Excitation n. 14: 22.698967 eV f = 0.0069 <S**2> = 1.1314
-------------------------------------------------------------
1A -> 5A = -0.127390
1A -> 6A = -0.172089
1A -> 8A = 0.635816
1A -> 9A = 0.221108
1B -> 5B = -0.184516
1B -> 6B = -0.108613
1B -> 8B = 0.605517
1B -> 9B = -0.294110
-------------------------------------------------------------
Excitation n. 15: 22.929866 eV f = 0.0000 <S**2> = 0.8430
-------------------------------------------------------------
1A -> 5A = 0.156223
1A -> 8A = 0.117956
1A -> 9A = -0.674072
1B -> 5B = -0.112336
1B -> 6B = 0.135154
1B -> 8B = -0.196153
1B -> 9B = -0.655599
-------------------------------------------------------------
Excitation n. 16: 22.929866 eV f = 0.0000 <S**2> = 0.8430
-------------------------------------------------------------
1A -> 6A = 0.156223
1A -> 8A = -0.674072
1A -> 9A = -0.117956
1B -> 5B = -0.135154
1B -> 6B = -0.112336
1B -> 8B = 0.655599
1B -> 9B = -0.196153
-------------------------------------------------------------
Excitation n. 17: 28.117075 eV f = 0.0000 <S**2> = 1.2179
-------------------------------------------------------------
1A -> 7A = 0.133149
1A -> 10A = 0.684872
1B -> 7B = 0.133149
1B -> 10B = -0.684872
-------------------------------------------------------------
Excitation n. 18: 28.407414 eV f = 0.0293 <S**2> = 0.7791
-------------------------------------------------------------
1A -> 7A = 0.125957
1A -> 10A = 0.686628
1B -> 7B = -0.125957
1B -> 10B = 0.686628
-------------------------------------------------------------
Excitation n. 19: 33.886025 eV f = 0.0017 <S**2> = 1.0613
-------------------------------------------------------------
1A -> 11A = -0.688552
1A -> 12A = 0.115815
1B -> 11B = 0.688552
1B -> 12B = -0.115815
-------------------------------------------------------------
Excitation n. 20: 34.027618 eV f = 0.0000 <S**2> = 0.9698
-------------------------------------------------------------
1A -> 11A = 0.681552
1A -> 12A = -0.156744
1B -> 11B = 0.681552
1B -> 12B = -0.156744
Thomas-Reiche-Kuhn sum rule = 2.112324
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 17.784 seconds