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sfBSE/output/H2/CIS/h2_cis_quack_32.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000126 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.590537 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 3.8739385572
------------------
Nuclear repulsion energy = 0.2581352247
------------------
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 = 1.199 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.8974825449 | -0.4718283018 | 1.000000 |
| 2 | -0.9299468977 | -0.4411047732 | 0.036045 |
| 3 | -0.9456603790 | -0.4553298522 | 0.045047 |
| 4 | -0.9667651371 | -0.4919507862 | 0.048095 |
| 5 | -0.9861802895 | -0.5349340970 | 0.039371 |
| 6 | -0.9972331659 | -0.5689914558 | 0.025667 |
| 7 | -1.0015968155 | -0.5902568705 | 0.014568 |
| 8 | -1.0029822436 | -0.6020812132 | 0.007717 |
| 9 | -1.0033749028 | -0.6083320732 | 0.003963 |
| 10 | -1.0034800960 | -0.6115622142 | 0.002009 |
| 11 | -1.0035075067 | -0.6132126288 | 0.001013 |
| 12 | -1.0035145519 | -0.6140507465 | 0.000510 |
| 13 | -1.0035163503 | -0.6144748778 | 0.000256 |
| 14 | -1.0035168078 | -0.6146890724 | 0.000129 |
| 15 | -1.0035169240 | -0.6147971139 | 0.000065 |
| 16 | -1.0035169535 | -0.6148515715 | 0.000033 |
| 17 | -1.0035169610 | -0.6148790086 | 0.000016 |
| 18 | -1.0035169629 | -0.6148928286 | 0.000008 |
| 19 | -1.0035169633 | -0.6148997885 | 0.000004 |
| 20 | -1.0035169635 | -0.6149032933 | 0.000002 |
| 21 | -1.0035169635 | -0.6149050581 | 0.000001 |
| 22 | -1.0035169635 | -0.6149059467 | 0.000001 |
| 23 | -1.0035169635 | -0.6149063942 | 0.000000 |
| 24 | -1.0035169635 | -0.6149066194 | 0.000000 |
| 25 | -1.0035169635 | -0.6149067329 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.5255362934 au
One-electron a energy: -0.7627681467 au
One-electron b energy: -0.7627681467 au
Kinetic energy: 0.9784859673 au
Kinetic a energy: 0.4892429836 au
Kinetic b energy: 0.4892429836 au
Potential energy: -2.5040222606 au
Potential a energy: -1.2520111303 au
Potential b energy: -1.2520111303 au
-------------------------------------------------
Two-electron energy: 0.2638841052 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.2638841052 au
Two-electron bb energy: -0.0000000000 au
Hartree energy: 0.8787908380 au
Hartree aa energy: 0.3074533664 au
Hartree ab energy: 0.2638841052 au
Hartree bb energy: 0.3074533664 au
Exchange energy: -0.6149067329 au
Exchange a energy: -0.3074533664 au
Exchange b energy: -0.3074533664 au
-------------------------------------------------
Electronic energy: -1.2616521882 au
Nuclear repulsion: 0.2581352247 au
UHF energy: -1.0035169635 au
-------------------------------------------------
UHF HOMO a energy: -13.575326 eV
UHF LUMO a energy: 1.559178 eV
UHF HOMOa-LUMOa gap: 15.134504 eV
-------------------------------------------------
UHF HOMO b energy: -13.575326 eV
UHF LUMO b energy: 1.559178 eV
UHF HOMOb-LUMOb gap : 15.134504 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.159747
<S**2> (exact) : 0.000000
<S**2> : 0.916127
-------------------------------------------------
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 0.08045931 0.74479779 0.03794722 -0.01245768 0.00000000
2 -0.00739701 0.02163062 0.02103697 0.35980321 0.00000000
3 -0.02215798 -0.77836779 -0.34469899 -2.98564742 0.00000000
4 -0.01335335 0.96838399 -0.24626919 2.13207903 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.39780055
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.05166503
7 0.00058463 0.00654073 -0.09811934 -0.04835097 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.44616647
9 0.00000000 0.00000000 0.00000000 0.00000000 0.18782335
10 0.00135641 -0.02614290 0.35584803 0.16784635 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.74598726
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.09688637
13 0.00626527 0.01363245 -0.17728617 -0.07716532 0.00000000
14 0.00037960 0.00885991 0.00532321 0.02559046 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00097556
17 0.00037960 0.00885991 0.00532321 0.02559046 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00012670
19 0.00035169 0.00816128 0.00150107 0.02166312 0.00000000
20 0.00031949 0.07703411 0.03462423 0.31422160 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00831532
23 0.00031949 0.07703411 0.03462423 0.31422160 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00107997
25 0.00186709 0.08005805 0.05061751 0.33318892 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.58283518
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.03385260
28 -0.00000529 0.00437068 -0.06741376 -0.03216403 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.26065182
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.25917629
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.07569672
33 -0.00000529 0.00437068 -0.06741376 -0.03216403 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.03366096
35 0.00008511 0.01010235 -0.14149314 -0.06789670 0.00000000
36 0.99941077 -0.19327989 0.11116100 0.11329224 0.00000000
37 -0.00652693 -0.00807485 0.24714570 -0.05331875 0.00000000
38 -0.00591830 -0.00488915 -2.64558335 0.36484925 0.00000000
39 -0.00147533 -0.24615972 2.18609992 -0.76679190 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.58515830
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.07599844
42 -0.00057262 0.00504771 0.04859430 0.14168326 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 2.11040082
44 0.00000000 0.00000000 0.00000000 0.00000000 0.27409192
45 0.00189968 -0.02753821 -0.16616747 -0.50791014 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -1.18820008
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.15431952
48 -0.00357309 -0.01441265 0.09429495 0.28748736 0.00000000
49 0.00078951 0.00043992 0.02475299 -0.00046169 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00028321
52 0.00078951 0.00043992 0.02475299 -0.00046169 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00003678
54 0.00064388 -0.00027195 0.02104869 -0.00437113 0.00000000
55 0.00038849 -0.00218691 0.27215811 -0.03764682 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00434160
58 0.00038849 -0.00218691 0.27215811 -0.03764682 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00056387
60 0.00134578 0.00290788 0.28866177 -0.02386631 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.85286336
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.04953655
63 -0.00028357 0.00488593 0.03246407 0.09547979 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.38141209
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.38039285
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.11076709
68 -0.00028357 0.00488593 0.03246407 0.09547979 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.04940417
70 -0.00079212 0.00876990 0.06805805 0.20371247 0.00000000
6 7 8 9 10
1 0.00000000 -0.09668931 0.00000000 0.00000000 0.26344861
2 0.00000000 0.12104105 0.00000000 0.00000000 0.02585344
3 0.00000000 -0.82908863 0.00000000 0.00000000 -0.45229363
4 0.00000000 0.36088256 0.00000000 0.00000000 0.82379356
5 -0.05166503 0.00000000 0.66882344 -0.07882374 0.00000000
6 0.39780055 0.00000000 -0.07882374 -0.66882344 0.00000000
7 0.00000000 0.42594415 0.00000000 0.00000000 0.73129480
8 0.18782335 0.00000000 -2.43725939 0.28724157 0.00000000
9 -1.44616647 0.00000000 0.28724157 2.43725939 0.00000000
10 0.00000000 -1.53152375 0.00000000 0.00000000 -2.69507025
11 -0.09688637 0.00000000 1.35224173 -0.15936754 0.00000000
12 0.74598726 0.00000000 -0.15936754 -1.35224173 0.00000000
13 0.00000000 0.79118307 0.00000000 0.00000000 1.77721237
14 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00012670 0.00000000 0.00189977 -0.00022390 0.00000000
17 0.00000000 0.00300397 0.00000000 0.00000000 0.00461920
18 -0.00097556 0.00000000 -0.00022390 -0.00189977 0.00000000
19 0.00000000 0.01403430 0.00000000 0.00000000 0.00238462
20 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00107997 0.00000000 -0.01199339 0.00141347 0.00000000
23 0.00000000 0.10279578 0.00000000 0.00000000 0.04559213
24 0.00831532 0.00000000 0.00141347 0.01199339 0.00000000
25 0.00000000 0.04718185 0.00000000 0.00000000 0.04603352
26 -0.07569672 0.00000000 0.97268797 -0.11463549 0.00000000
27 0.26065182 0.00000000 -0.05126655 -0.43499929 0.00000000
28 0.00000000 0.28101533 0.00000000 0.00000000 0.46632457
29 -0.03385260 0.00000000 0.43499929 -0.05126655 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.03366096 0.00000000 0.43583875 -0.05136548 0.00000000
32 0.58283518 0.00000000 -0.11463549 -0.97268797 0.00000000
33 0.00000000 0.28101533 0.00000000 0.00000000 0.46632457
34 0.25917629 0.00000000 -0.05136548 -0.43583875 0.00000000
35 0.00000000 0.61306942 0.00000000 0.00000000 1.06176683
36 0.00000000 -0.02545905 0.00000000 0.00000000 -0.40323432
37 0.00000000 0.05624988 0.00000000 0.00000000 -0.08783108
38 0.00000000 -0.47935563 0.00000000 0.00000000 0.77885853
39 0.00000000 0.24847425 0.00000000 0.00000000 -0.86151496
40 -0.07599844 0.00000000 -0.41018232 0.04834176 0.00000000
41 0.58515830 0.00000000 0.04834176 0.41018232 0.00000000
42 0.00000000 -0.47897088 0.00000000 0.00000000 0.61467665
43 0.27409192 0.00000000 1.48229323 -0.17469467 0.00000000
44 -2.11040082 0.00000000 -0.17469467 -1.48229323 0.00000000
45 0.00000000 1.71000186 0.00000000 0.00000000 -2.25807765
46 -0.15431952 0.00000000 -0.90215440 0.10632280 0.00000000
47 1.18820008 0.00000000 0.10632280 0.90215440 0.00000000
48 0.00000000 -0.98433681 0.00000000 0.00000000 1.60525048
49 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00003678 0.00000000 0.00280800 -0.00033094 0.00000000
52 0.00000000 0.00095102 0.00000000 0.00000000 -0.00786620
53 0.00028321 0.00000000 -0.00033094 -0.00280800 0.00000000
54 0.00000000 0.01155561 0.00000000 0.00000000 -0.00360853
55 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00056387 0.00000000 -0.01927465 0.00227160 0.00000000
58 0.00000000 0.06397858 0.00000000 0.00000000 -0.08792531
59 -0.00434160 0.00000000 0.00227160 0.01927465 0.00000000
60 0.00000000 0.00847566 0.00000000 0.00000000 -0.09250229
61 -0.11076709 0.00000000 -0.59309461 0.06989877 0.00000000
62 0.38141209 0.00000000 0.03125968 0.26523997 0.00000000
63 0.00000000 -0.31334086 0.00000000 0.00000000 0.38849353
64 -0.04953655 0.00000000 -0.26523997 0.03125968 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.04940417 0.00000000 -0.26637819 0.03139382 0.00000000
67 0.85286336 0.00000000 0.06989877 0.59309461 0.00000000
68 0.00000000 -0.31334086 0.00000000 0.00000000 0.38849353
69 0.38039285 0.00000000 0.03139382 0.26637819 0.00000000
70 0.00000000 -0.68817329 0.00000000 0.00000000 0.89212565
11 12 13 14 15
1 0.89527726 2.81600255 -0.49543913 0.00000000 0.00000000
2 0.23155801 1.34287283 -0.07141223 0.00000000 0.00000000
3 -1.52636430 -6.64884333 1.02913997 0.00000000 0.00000000
4 -0.03453294 0.63713942 -0.11842736 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.62283260 0.19847035
6 0.00000000 0.00000000 0.00000000 0.19847035 0.62283260
7 0.19462259 -0.10962923 1.33357810 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 2.34603332 -0.74758139
9 0.00000000 0.00000000 0.00000000 -0.74758139 -2.34603332
10 -0.74291439 0.41948890 -4.91303781 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.33132454 0.10557909
12 0.00000000 0.00000000 0.00000000 0.10557909 0.33132454
13 0.42376404 -0.31341953 0.84982281 0.00000000 0.00000000
14 0.02005987 0.05912386 -0.05140180 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.02501479 -0.00797115
17 0.02005987 0.05912386 -0.05140180 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 -0.00797115 -0.02501479
19 0.01430299 0.05770947 0.06335857 0.00000000 0.00000000
20 0.22881274 0.98134235 0.04655598 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 -0.17522747 0.05583757
23 0.22881274 0.98134235 0.04655598 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 0.05583757 0.17522747
25 0.23964219 1.00192369 -0.70173212 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -0.92654134 0.29524946
27 0.00000000 0.00000000 0.00000000 0.13203957 0.41436189
28 0.11791728 -0.06536324 0.90242961 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.41436189 0.13203957
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.41213205 0.13132902
32 0.00000000 0.00000000 0.00000000 0.29524946 0.92654134
33 0.11791728 -0.06536324 0.90242961 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.13132902 0.41213205
35 0.28771000 -0.16036623 1.94368286 0.00000000 0.00000000
36 2.75751176 -0.73937853 -0.41644236 0.00000000 0.00000000
37 1.28186969 -0.52261407 -0.03869814 0.00000000 0.00000000
38 -6.50835386 2.26544651 0.83953036 0.00000000 0.00000000
39 0.61872720 -0.39476247 -0.02747745 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.95372260 0.62256859
41 0.00000000 0.00000000 0.00000000 0.62256859 1.95372260
42 0.02154875 -0.22250544 -1.53551383 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 7.42153061 -2.36492725
44 0.00000000 0.00000000 0.00000000 -2.36492725 -7.42153061
45 -0.07521480 0.85393434 5.70868049 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.39033497 0.44304083
47 0.00000000 0.00000000 0.00000000 0.44304083 1.39033497
48 0.12161241 -0.48166801 -1.07770171 0.00000000 0.00000000
49 0.05850434 -0.01459572 -0.05006687 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 -0.01396471 0.00444996
52 0.05850434 -0.01459572 -0.05006687 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00444996 0.01396471
54 0.05360881 -0.01676129 0.06499658 0.00000000 0.00000000
55 0.92083633 -0.31610522 0.08184242 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.09810330 -0.03126136
58 0.92083633 -0.31610522 0.08184242 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 -0.03126136 -0.09810330
60 0.94897089 -0.33484759 -0.69187226 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.88747338 0.92011538
62 0.00000000 0.00000000 0.00000000 0.41148811 1.29131735
63 0.01335577 -0.13480373 -1.03319076 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.29131735 0.41148811
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.29222500 0.41177734
67 0.00000000 0.00000000 0.00000000 0.92011538 2.88747338
68 0.01335577 -0.13480373 -1.03319076 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.41177734 1.29222500
70 0.02918317 -0.32871433 -2.24291535 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.16543185
2 0.00000000 0.00000000 0.00000000 0.00000000 0.01521270
3 0.00000000 0.00000000 0.00000000 0.00000000 -0.22228688
4 0.00000000 0.00000000 0.00000000 0.00000000 0.47889183
5 1.86331069 -0.54632417 0.96018589 0.08229116 0.00000000
6 -0.54632417 -1.86331069 -0.08229116 0.96018589 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 1.54740211
8 -7.05139733 2.06747527 -3.61782719 -0.31005996 0.00000000
9 2.06747527 7.05139733 0.31005996 -3.61782719 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 -5.94005085
11 1.32768083 -0.38927707 0.73120490 0.06266672 0.00000000
12 -0.38927707 -1.32768083 -0.06266672 0.73120490 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 1.60132747
14 0.00000000 0.00000000 0.00000000 0.00000000 -0.00507758
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.01595214 0.00467718 0.10144073 0.00869381 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.00507758
18 0.00467718 0.01595214 -0.00869381 0.10144073 0.00000000
19 0.00000000 0.00000000 0.00000000 0.00000000 0.01256436
20 0.00000000 0.00000000 0.00000000 0.00000000 0.07775021
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.09840419 -0.02885219 -0.68008172 -0.05828529 0.00000000
23 0.00000000 0.00000000 0.00000000 0.00000000 0.07775021
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69 -1.04539403 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -2.95385708 -3.66927976 -0.08799460 -0.28815954
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.00652693 -0.00807485 -0.24714570 -0.05331875 0.00000000
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57 -0.00324791 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.48992723 -0.13792867 3.22654929 -3.42584664
59 -0.01569191 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.54838357 -0.28262293 3.19514167 -3.41417618
61 0.93785606 -0.00000000 0.00000000 0.00000000 0.00000000
62 2.02639111 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565
64 0.41942198 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.41975538 0.00000000 0.00000000 0.00000000 0.00000000
67 4.53114827 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 1.36574198 -1.96055692 -0.08093677 -0.16542565
69 2.02800190 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 3.13443736 -4.20591293 -0.09224918 -0.28682271
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49888402
2 0.05729874
3 0.25009750
4 0.34890240
5 0.44306076
6 0.44306076
7 0.50088989
8 0.59777341
9 0.59777341
10 0.83724403
11 1.14144176
12 1.24298779
13 1.68481851
14 1.82317002
15 1.82317002
16 1.89784260
17 1.89784260
18 1.95825611
19 1.95825611
20 2.01290600
21 2.05673394
22 2.05673394
23 2.12274684
24 2.12274684
25 2.14404477
26 2.32086682
27 2.32086682
28 2.87601771
29 3.06611281
30 3.15241469
31 4.33136461
32 4.41624669
33 4.41624669
34 4.51694126
35 4.51694126
36 4.79270327
37 6.02637585
38 6.02637585
39 6.03974054
40 6.05222493
41 6.05222493
42 6.05393791
43 6.05393791
44 6.08470043
45 6.08470043
46 6.08619199
47 6.08619199
48 6.12816644
49 6.12816644
50 6.28668075
51 8.04985854
52 8.04985854
53 8.11351222
54 8.11351222
55 8.11368398
56 8.16805620
57 8.16805620
58 8.30227252
59 8.30227252
60 8.79417835
61 9.62002029
62 9.69130415
63 9.69130415
64 9.69836502
65 9.75958795
66 9.75958795
67 9.76574670
68 9.96450271
69 22.24280224
70 23.07151575
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49888402
2 0.05729874
3 0.25009750
4 0.34890240
5 0.44306076
6 0.44306076
7 0.50088989
8 0.59777341
9 0.59777341
10 0.83724403
11 1.14144176
12 1.24298779
13 1.68481851
14 1.82317002
15 1.82317002
16 1.89784260
17 1.89784260
18 1.95825611
19 1.95825611
20 2.01290600
21 2.05673394
22 2.05673394
23 2.12274684
24 2.12274684
25 2.14404477
26 2.32086682
27 2.32086682
28 2.87601771
29 3.06611281
30 3.15241469
31 4.33136461
32 4.41624669
33 4.41624669
34 4.51694126
35 4.51694126
36 4.79270327
37 6.02637585
38 6.02637585
39 6.03974054
40 6.05222493
41 6.05222493
42 6.05393791
43 6.05393791
44 6.08470043
45 6.08470043
46 6.08619199
47 6.08619199
48 6.12816644
49 6.12816644
50 6.28668075
51 8.04985854
52 8.04985854
53 8.11351222
54 8.11351222
55 8.11368398
56 8.16805620
57 8.16805620
58 8.30227252
59 8.30227252
60 8.79417835
61 9.62002029
62 9.69130415
63 9.69130415
64 9.69836502
65 9.75958795
66 9.75958795
67 9.76574670
68 9.96450271
69 22.24280224
70 23.07151575
Total CPU time for UHF = 2.096 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.439 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.309964 | 8.434538 |
| 2 | 0.331628 | 9.024054 |
| 3 | 0.459945 | 12.515733 |
| 4 | 0.478889 | 13.031231 |
| 5 | 0.567737 | 15.448901 |
| 6 | 0.567737 | 15.448901 |
| 7 | 0.605645 | 16.480437 |
| 8 | 0.605645 | 16.480437 |
| 9 | 0.628195 | 17.094045 |
| 10 | 0.632013 | 17.197943 |
| 11 | 0.665876 | 18.119400 |
| 12 | 0.690563 | 18.791166 |
| 13 | 0.832734 | 22.659845 |
| 14 | 0.832734 | 22.659845 |
| 15 | 0.842270 | 22.919323 |
| 16 | 0.842270 | 22.919323 |
| 17 | 1.040093 | 28.302369 |
| 18 | 1.051468 | 28.611895 |
| 19 | 1.248085 | 33.962118 |
| 20 | 1.253727 | 34.115639 |
-------------------------------------------------------------
---------------------------------------------------------------
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 1.105938 1.223099 0.270409
3 0.000000 0.000000 -0.458296 0.210036 0.064403
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 0.861161 -1.026927 0.000000 1.796178 0.725231
8 -1.026927 -0.861161 0.000000 1.796178 0.725231
9 0.000000 -0.000000 -0.499091 0.249092 0.104319
10 0.000000 -0.000000 0.000000 0.000000 0.000000
11 -0.000000 -0.000000 -0.636832 0.405555 0.180033
12 0.000000 -0.000000 0.000000 0.000000 0.000000
13 -0.113721 -0.025248 -0.000000 0.013570 0.007533
14 -0.025248 0.113721 0.000000 0.013570 0.007533
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 -0.198700 0.039482 0.027676
19 0.000000 0.000000 -0.049004 0.002401 0.001998
20 0.000000 0.000000 -0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 8.434538 eV f = 0.0000 <S**2> = 0.2588
-------------------------------------------------------------
1A -> 2A = 0.690465
1A -> 4A = -0.119336
1B -> 2B = -0.690465
1B -> 4B = 0.119336
-------------------------------------------------------------
Excitation n. 2: 9.024054 eV f = 0.2704 <S**2> = 0.1640
-------------------------------------------------------------
1A -> 2A = -0.690359
1B -> 2B = -0.690359
-------------------------------------------------------------
Excitation n. 3: 12.515733 eV f = 0.0644 <S**2> = 1.1039
-------------------------------------------------------------
1A -> 3A = -0.694769
1B -> 3B = 0.694769
-------------------------------------------------------------
Excitation n. 4: 13.031231 eV f = 0.0000 <S**2> = 0.9902
-------------------------------------------------------------
1A -> 3A = -0.699324
1B -> 3B = -0.699324
-------------------------------------------------------------
Excitation n. 5: 15.448901 eV f = 0.0000 <S**2> = 1.1783
-------------------------------------------------------------
1A -> 5A = 0.120418
1A -> 6A = -0.674856
1A -> 9A = -0.169410
1B -> 5B = -0.413860
1B -> 6B = -0.546490
1B -> 9B = -0.169184
-------------------------------------------------------------
Excitation n. 6: 15.448901 eV f = 0.0000 <S**2> = 1.1783
-------------------------------------------------------------
1A -> 5A = -0.674856
1A -> 6A = -0.120418
1A -> 8A = -0.169410
1B -> 5B = -0.546490
1B -> 6B = 0.413860
1B -> 8B = -0.169184
-------------------------------------------------------------
Excitation n. 7: 16.480437 eV f = 0.7252 <S**2> = 0.8494
-------------------------------------------------------------
1A -> 5A = -0.363310
1A -> 6A = -0.568473
1A -> 8A = -0.152488
1A -> 9A = -0.143676
1B -> 5B = 0.664066
1B -> 6B = 0.119047
1B -> 8B = 0.154910
1B -> 9B = 0.141062
-------------------------------------------------------------
Excitation n. 8: 16.480437 eV f = 0.7252 <S**2> = 0.8494
-------------------------------------------------------------
1A -> 5A = 0.568473
1A -> 6A = -0.363310
1A -> 8A = 0.143676
1A -> 9A = -0.152488
1B -> 5B = -0.119047
1B -> 6B = 0.664066
1B -> 8B = -0.141062
1B -> 9B = 0.154910
-------------------------------------------------------------
Excitation n. 9: 17.094045 eV f = 0.1043 <S**2> = 0.9841
-------------------------------------------------------------
1A -> 2A = -0.127993
1A -> 4A = -0.586576
1A -> 7A = 0.358638
1B -> 2B = -0.127993
1B -> 4B = -0.586576
1B -> 7B = 0.358638
-------------------------------------------------------------
Excitation n. 10: 17.197943 eV f = 0.0000 <S**2> = 0.9572
-------------------------------------------------------------
1A -> 2A = -0.127788
1A -> 4A = -0.681822
1A -> 7A = 0.122984
1B -> 2B = 0.127788
1B -> 4B = 0.681822
1B -> 7B = -0.122984
-------------------------------------------------------------
Excitation n. 11: 18.119400 eV f = 0.1800 <S**2> = 1.0139
-------------------------------------------------------------
1A -> 4A = 0.378940
1A -> 7A = 0.580134
1A -> 10A = -0.122001
1B -> 4B = 0.378940
1B -> 7B = 0.580134
1B -> 10B = -0.122001
-------------------------------------------------------------
Excitation n. 12: 18.791166 eV f = 0.0000 <S**2> = 0.7185
-------------------------------------------------------------
1A -> 4A = 0.126654
1A -> 7A = 0.677386
1A -> 10A = -0.138860
1B -> 4B = -0.126654
1B -> 7B = -0.677386
1B -> 10B = 0.138860
-------------------------------------------------------------
Excitation n. 13: 22.659845 eV f = 0.0075 <S**2> = 1.1491
-------------------------------------------------------------
1A -> 5A = -0.209664
1A -> 8A = 0.636588
1A -> 9A = -0.222171
1B -> 5B = 0.128520
1B -> 6B = -0.166716
1B -> 8B = -0.632717
1B -> 9B = 0.232968
-------------------------------------------------------------
Excitation n. 14: 22.659845 eV f = 0.0075 <S**2> = 1.1491
-------------------------------------------------------------
1A -> 6A = -0.209664
1A -> 8A = 0.222171
1A -> 9A = 0.636588
1B -> 5B = 0.166716
1B -> 6B = 0.128520
1B -> 8B = -0.232968
1B -> 9B = -0.632717
-------------------------------------------------------------
Excitation n. 15: 22.919323 eV f = 0.0000 <S**2> = 0.8229
-------------------------------------------------------------
1A -> 5A = -0.167781
1A -> 8A = 0.683968
1B -> 5B = -0.135941
1B -> 6B = 0.102824
1B -> 8B = 0.683061
-------------------------------------------------------------
Excitation n. 16: 22.919323 eV f = 0.0000 <S**2> = 0.8229
-------------------------------------------------------------
1A -> 6A = -0.167781
1A -> 9A = 0.683968
1B -> 5B = -0.102824
1B -> 6B = -0.135941
1B -> 9B = 0.683061
-------------------------------------------------------------
Excitation n. 17: 28.302369 eV f = 0.0000 <S**2> = 1.2362
-------------------------------------------------------------
1A -> 7A = -0.130813
1A -> 10A = -0.685198
1B -> 7B = 0.130813
1B -> 10B = 0.685198
-------------------------------------------------------------
Excitation n. 18: 28.611895 eV f = 0.0277 <S**2> = 0.7616
-------------------------------------------------------------
1A -> 7A = -0.122887
1A -> 10A = -0.687039
1B -> 7B = -0.122887
1B -> 10B = -0.687039
-------------------------------------------------------------
Excitation n. 19: 33.962118 eV f = 0.0020 <S**2> = 1.0638
-------------------------------------------------------------
1A -> 11A = -0.689783
1A -> 12A = 0.107319
1B -> 11B = -0.689783
1B -> 12B = 0.107319
-------------------------------------------------------------
Excitation n. 20: 34.115639 eV f = 0.0000 <S**2> = 0.9737
-------------------------------------------------------------
1A -> 11A = 0.682406
1A -> 12A = -0.152933
1B -> 11B = -0.682406
1B -> 12B = 0.152933
Thomas-Reiche-Kuhn sum rule = 2.114366
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.742 seconds
Reference in New Issue Copy Permalink