sfBSE/output/H2/CIS/h2_cis_quack_27.out
2021-01-19 14:22:38 +01:00

2624 lines
186 KiB
Plaintext

210 significant shell pairs computed in 0.000102 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.361898 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 3.4015070258
------------------
Nuclear repulsion energy = 0.2939873393
------------------
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 = 1.147 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -0.9280354683 | -0.5046681203 | 1.000000 |
| 2 | -0.9600202991 | -0.4639520171 | 0.027421 |
| 3 | -0.9674647426 | -0.4649664548 | 0.029442 |
| 4 | -0.9762956068 | -0.4812955145 | 0.033664 |
| 5 | -0.9866870816 | -0.5057614592 | 0.033924 |
| 6 | -0.9960684472 | -0.5326267692 | 0.029429 |
| 7 | -1.0024471633 | -0.5563355432 | 0.022225 |
| 8 | -1.0058474795 | -0.5741002890 | 0.015112 |
| 9 | -1.0073637582 | -0.5860460990 | 0.009592 |
| 10 | -1.0079649391 | -0.5935728875 | 0.005840 |
| 11 | -1.0081866214 | -0.5981406539 | 0.003472 |
| 12 | -1.0082649033 | -0.6008537223 | 0.002036 |
| 13 | -1.0082918536 | -0.6024453140 | 0.001185 |
| 14 | -1.0083009956 | -0.6033722945 | 0.000687 |
| 15 | -1.0083040702 | -0.6039099185 | 0.000397 |
| 16 | -1.0083050992 | -0.6042209572 | 0.000229 |
| 17 | -1.0083054426 | -0.6044006465 | 0.000132 |
| 18 | -1.0083055570 | -0.6045043664 | 0.000076 |
| 19 | -1.0083055950 | -0.6045642060 | 0.000044 |
| 20 | -1.0083056077 | -0.6045987195 | 0.000025 |
| 21 | -1.0083056119 | -0.6046186225 | 0.000015 |
| 22 | -1.0083056133 | -0.6046300988 | 0.000008 |
| 23 | -1.0083056138 | -0.6046367159 | 0.000005 |
| 24 | -1.0083056139 | -0.6046405311 | 0.000003 |
| 25 | -1.0083056140 | -0.6046427308 | 0.000002 |
| 26 | -1.0083056140 | -0.6046439990 | 0.000001 |
| 27 | -1.0083056140 | -0.6046447301 | 0.000001 |
| 28 | -1.0083056140 | -0.6046451517 | 0.000000 |
| 29 | -1.0083056140 | -0.6046453947 | 0.000000 |
| 30 | -1.0083056140 | -0.6046455349 | 0.000000 |
| 31 | -1.0083056140 | -0.6046456157 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -1.6095740186 au
One-electron a energy: -0.8047870093 au
One-electron b energy: -0.8047870093 au
Kinetic energy: 0.9572888968 au
Kinetic a energy: 0.4786444484 au
Kinetic b energy: 0.4786444484 au
Potential energy: -2.5668629155 au
Potential a energy: -1.2834314577 au
Potential b energy: -1.2834314577 au
-------------------------------------------------
Two-electron energy: 0.3072810653 au
Two-electron aa energy: 0.0000000000 au
Two-electron ab energy: 0.3072810653 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 0.9119266810 au
Hartree aa energy: 0.3023228078 au
Hartree ab energy: 0.3072810653 au
Hartree bb energy: 0.3023228078 au
Exchange energy: -0.6046456157 au
Exchange a energy: -0.3023228078 au
Exchange b energy: -0.3023228078 au
-------------------------------------------------
Electronic energy: -1.3022929533 au
Nuclear repulsion: 0.2939873393 au
UHF energy: -1.0083056140 au
-------------------------------------------------
UHF HOMO a energy: -13.537826 eV
UHF LUMO a energy: 1.679859 eV
UHF HOMOa-LUMOa gap: 15.217685 eV
-------------------------------------------------
UHF HOMO b energy: -13.537826 eV
UHF LUMO b energy: 1.679859 eV
UHF HOMOb-LUMOb gap : 15.217685 eV
-------------------------------------------------
S (exact) : 1.000000
S : 2.074311
<S**2> (exact) : 0.000000
<S**2> : 0.825691
-------------------------------------------------
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 -0.13445289 -0.74260667 0.05396273 -0.06081563 0.00000000
2 0.01135214 -0.02580827 0.06124322 0.36182352 0.00000000
3 0.03371120 0.77133092 -0.61092130 -2.88148331 0.00000000
4 0.02204765 -1.03725865 -0.10921480 2.24681055 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.31455273
6 0.00000000 0.00000000 0.00000000 0.00000000 -0.27069360
7 -0.00113943 -0.01422633 -0.10605930 0.00427251 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 1.14098158
9 0.00000000 0.00000000 0.00000000 0.00000000 0.98189075
10 -0.00133206 0.05502758 0.38636509 -0.01940272 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.58451179
12 0.00000000 0.00000000 0.00000000 0.00000000 -0.50301138
13 -0.00991991 -0.02389011 -0.17833305 0.01214642 0.00000000
14 -0.00048635 -0.00841970 0.00685583 0.02291158 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00075172
17 -0.00048635 -0.00841970 0.00685583 0.02291158 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 -0.00064691
19 -0.00052112 -0.00826053 0.00345793 0.02254189 0.00000000
20 -0.00049254 -0.07730104 0.06269841 0.30556200 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00288380
23 -0.00049254 -0.07730104 0.06269841 0.30556200 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00248171
25 -0.00279107 -0.07849426 0.08982667 0.31608458 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.46127761
27 0.00000000 0.00000000 0.00000000 0.00000000 -0.17752598
28 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.20628962
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.20288403
32 0.00000000 0.00000000 0.00000000 0.00000000 -0.39696015
33 -0.00005905 -0.00995951 -0.07005286 0.00485679 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 -0.17459523
35 -0.00076254 -0.02175710 -0.15080559 0.00909661 0.00000000
36 -0.98536356 0.24622400 0.09616832 0.11861122 0.00000000
37 0.00744342 0.01128881 0.25201463 -0.07318898 0.00000000
38 0.00737648 -0.04671980 -2.56305361 0.65421042 0.00000000
39 0.00041657 0.39424633 2.15946996 -1.08897212 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 -0.42591067
41 0.00000000 0.00000000 0.00000000 0.00000000 -0.36652454
42 0.00062311 -0.00999432 0.03413144 0.15024189 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 1.53395569
44 0.00000000 0.00000000 0.00000000 0.00000000 1.32007117
45 -0.00154186 0.04879465 -0.11627466 -0.53969042 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 -0.85912336
47 0.00000000 0.00000000 0.00000000 0.00000000 -0.73933295
48 0.00570684 0.01584086 0.07108738 0.29242817 0.00000000
49 -0.00079879 0.00024715 0.02275791 -0.00349779 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00093958
52 -0.00079879 0.00024715 0.02275791 -0.00349779 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00080858
54 -0.00066965 0.00104813 0.02116836 -0.00705417 0.00000000
55 -0.00042641 0.00849794 0.26538659 -0.06731786 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00366492
58 -0.00042641 0.00849794 0.26538659 -0.06731786 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 -0.00315391
60 -0.00186607 0.00013440 0.28215323 -0.04347208 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.62124299
62 0.00000000 0.00000000 0.00000000 0.00000000 -0.23908979
63 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.27782831
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.27529839
67 0.00000000 0.00000000 0.00000000 0.00000000 -0.53462102
68 0.00025824 -0.00808892 0.02065412 0.09880802 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 -0.23691263
70 0.00088954 -0.01604813 0.04536492 0.21409018 0.00000000
6 7 8 9 10
1 0.00000000 -0.01444452 0.00000000 0.00000000 0.31981170
2 0.00000000 0.11763296 0.00000000 0.00000000 -0.05013793
3 0.00000000 -0.99977571 0.00000000 0.00000000 -0.05134355
4 0.00000000 0.38187618 0.00000000 0.00000000 0.89587886
5 0.27069360 0.00000000 0.17271703 -0.64713113 0.00000000
6 -0.31455273 0.00000000 -0.64713113 -0.17271703 0.00000000
7 0.00000000 0.43723158 0.00000000 0.00000000 0.79618149
8 -0.98189075 0.00000000 -0.63006688 2.36071628 0.00000000
9 1.14098158 0.00000000 2.36071628 0.63006688 0.00000000
10 0.00000000 -1.58431272 0.00000000 0.00000000 -2.93781134
11 0.50301138 0.00000000 0.35560062 -1.33235408 0.00000000
12 -0.58451179 0.00000000 -1.33235408 -0.35560062 0.00000000
13 0.00000000 0.83418755 0.00000000 0.00000000 2.07769905
14 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00064691 0.00000000 0.00031603 -0.00118411 0.00000000
17 0.00000000 0.00623320 0.00000000 0.00000000 0.00614319
18 -0.00075172 0.00000000 -0.00118411 -0.00031603 0.00000000
19 0.00000000 0.01084416 0.00000000 0.00000000 0.00279418
20 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00248171 0.00000000 -0.00194727 0.00729597 0.00000000
23 0.00000000 0.11351028 0.00000000 0.00000000 0.00510462
24 0.00288380 0.00000000 0.00729597 0.00194727 0.00000000
25 0.00000000 0.05879234 0.00000000 0.00000000 0.04664709
26 0.39696015 0.00000000 0.25079279 -0.93966314 0.00000000
27 -0.20628962 0.00000000 -0.42023013 -0.11215795 0.00000000
28 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
29 0.17752598 0.00000000 0.11215795 -0.42023013 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.17459523 0.00000000 0.11306903 -0.42364377 0.00000000
32 -0.46127761 0.00000000 -0.93966314 -0.25079279 0.00000000
33 0.00000000 0.28191875 0.00000000 0.00000000 0.50935211
34 -0.20288403 0.00000000 -0.42364377 -0.11306903 0.00000000
35 0.00000000 0.62781288 0.00000000 0.00000000 1.15573851
36 0.00000000 0.06117766 0.00000000 0.00000000 -0.49789614
37 0.00000000 0.05688041 0.00000000 0.00000000 -0.04563965
38 0.00000000 -0.66983158 0.00000000 0.00000000 0.50206606
39 0.00000000 0.29276165 0.00000000 0.00000000 -0.94881279
40 0.36652454 0.00000000 -0.11897337 0.44576597 0.00000000
41 -0.42591067 0.00000000 0.44576597 0.11897337 0.00000000
42 0.00000000 -0.48100571 0.00000000 0.00000000 0.69109639
43 -1.32007117 0.00000000 0.43117791 -1.61552488 0.00000000
44 1.53395569 0.00000000 -1.61552488 -0.43117791 0.00000000
45 0.00000000 1.73018781 0.00000000 0.00000000 -2.54206970
46 0.73933295 0.00000000 -0.26502665 0.99299416 0.00000000
47 -0.85912336 0.00000000 0.99299416 0.26502665 0.00000000
48 0.00000000 -1.02088913 0.00000000 0.00000000 1.92572609
49 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00080858 0.00000000 0.00038182 -0.00143058 0.00000000
52 0.00000000 0.00477213 0.00000000 0.00000000 -0.00987666
53 0.00093958 0.00000000 -0.00143058 -0.00038182 0.00000000
54 0.00000000 0.00860250 0.00000000 0.00000000 -0.00560594
55 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00315391 0.00000000 -0.00282601 0.01058839 0.00000000
58 0.00000000 0.07765466 0.00000000 0.00000000 -0.06559049
59 -0.00366492 0.00000000 0.01058839 0.00282601 0.00000000
60 0.00000000 0.02774068 0.00000000 0.00000000 -0.11531138
61 0.53462102 0.00000000 -0.17178288 0.64363109 0.00000000
62 -0.27782831 0.00000000 0.28784057 0.07682364 0.00000000
63 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
64 0.23908979 0.00000000 -0.07682364 0.28784057 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.23691263 0.00000000 -0.07805239 0.29244442 0.00000000
67 -0.62124299 0.00000000 0.64363109 0.17178288 0.00000000
68 0.00000000 -0.30862544 0.00000000 0.00000000 0.44060495
69 -0.27529839 0.00000000 0.29244442 0.07805239 0.00000000
70 0.00000000 -0.68972076 0.00000000 0.00000000 1.00440863
11 12 13 14 15
1 -0.81008766 -2.82605452 0.05031765 0.00000000 0.00000000
2 -0.18951871 -1.44095490 -0.02722643 0.00000000 0.00000000
3 1.20611896 7.01942019 0.18067333 0.00000000 0.00000000
4 0.03352741 -0.66603391 -0.11446261 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.93619788 0.19187019
6 0.00000000 0.00000000 0.00000000 0.19187019 0.93619788
7 -0.10308466 0.19360255 1.26303284 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 3.50822944 -0.71899826
9 0.00000000 0.00000000 0.00000000 -0.71899826 -3.50822944
10 0.40670076 -0.73775921 -4.75546755 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 -0.57626291 0.11810289
12 0.00000000 0.00000000 0.00000000 0.11810289 0.57626291
13 -0.51831041 0.57979057 0.90661945 0.00000000 0.00000000
14 -0.02050615 -0.05794886 -0.01954784 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.03480232 0.00713260
17 -0.02050615 -0.05794886 -0.01954784 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00713260 0.03480232
19 -0.00567815 -0.05842190 0.03073757 0.00000000 0.00000000
20 -0.17907102 -1.02523237 0.06804253 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.23198371 -0.04754418
23 -0.17907102 -1.02523237 0.06804253 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.04754418 -0.23198371
25 -0.30372767 -1.02928085 -0.43110626 0.00000000 0.00000000
26 0.00000000 0.00000000 0.00000000 -1.39733040 0.28637754
27 0.00000000 0.00000000 0.00000000 0.12807193 0.62490515
28 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
29 0.00000000 0.00000000 0.00000000 -0.62490515 0.12807193
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 -0.60103274 0.12317937
32 0.00000000 0.00000000 0.00000000 0.28637754 1.39733040
33 -0.05922247 0.11796818 0.82782632 0.00000000 0.00000000
34 0.00000000 0.00000000 0.00000000 0.12317937 0.60103274
35 -0.16511628 0.28081038 1.82921452 0.00000000 0.00000000
36 -2.75464273 0.62841345 0.04149696 0.00000000 0.00000000
37 -1.37994802 0.51226438 -0.04105773 0.00000000 0.00000000
38 6.81088994 -2.23942024 0.21069089 0.00000000 0.00000000
39 -0.63394597 0.37681964 -0.04369815 0.00000000 0.00000000
40 0.00000000 0.00000000 0.00000000 -1.91689599 0.39286053
41 0.00000000 0.00000000 0.00000000 0.39286053 1.91689599
42 -0.16487847 0.12859840 -1.41040116 0.00000000 0.00000000
43 0.00000000 0.00000000 0.00000000 7.26128168 -1.48817202
44 0.00000000 0.00000000 0.00000000 -1.48817202 -7.26128168
45 0.61438717 -0.50952966 5.34349794 0.00000000 0.00000000
46 0.00000000 0.00000000 0.00000000 -1.38529534 0.28391100
47 0.00000000 0.00000000 0.00000000 0.28391100 1.38529534
48 -0.40495514 0.61628282 -1.10912304 0.00000000 0.00000000
49 -0.05785170 0.00863762 -0.01926606 0.00000000 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.03993100 -0.00818371
52 -0.05785170 0.00863762 -0.01926606 0.00000000 0.00000000
53 0.00000000 0.00000000 0.00000000 -0.00818371 -0.03993100
54 -0.05182363 0.02221536 0.03035401 0.00000000 0.00000000
55 -0.95665950 0.31643709 0.06303694 0.00000000 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.27268968 0.05588671
58 -0.95665950 0.31643709 0.06303694 0.00000000 0.00000000
59 0.00000000 0.00000000 0.00000000 0.05588671 0.27268968
60 -1.01565467 0.20569824 -0.43859904 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 -2.84005617 0.58205869
62 0.00000000 0.00000000 0.00000000 0.26030456 1.27011173
63 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
64 0.00000000 0.00000000 0.00000000 -1.27011173 0.26030456
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 -1.25471976 0.25715004
67 0.00000000 0.00000000 0.00000000 0.58205869 2.84005617
68 -0.10326828 0.07308376 -0.92378303 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.25715004 1.25471976
70 -0.23188109 0.20116193 -2.04810672 0.00000000 0.00000000
16 17 18 19 20
1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5 0.26747986 -0.02284254 -1.15747898 1.71890930 0.00000000
6 -0.02284254 -0.26747986 -1.71890930 -1.15747898 0.00000000
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.99673505 0.08512029 4.38508942 -6.51205860 0.00000000
9 0.08512029 0.99673505 6.51205860 4.38508942 0.00000000
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.31737207 -0.02710329 -0.84626353 1.25674010 0.00000000
12 -0.02710329 -0.31737207 -1.25674010 -0.84626353 0.00000000
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00000000 0.00000000 0.00000000 0.00000000 0.07671691
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00023581
16 0.09350081 -0.00798489 0.00738617 -0.01096880 0.00000000
17 0.00000000 0.00000000 0.00000000 0.00000000 -0.07671691
18 -0.00798489 -0.09350081 0.01096880 0.00738617 0.00000000
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69 -0.06518603 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 -4.58785855 0.95496834 0.16347351 -0.46566275
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
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2 0.00744342 -0.01128881 -0.25201463 0.07318898 0.00000000
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51 0.00043978 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.07941967 -0.24755682 3.49601625 -3.61012029
53 0.00120162 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.23213270 -0.68074905 3.49658467 -3.55355066
55 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00110593 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.15256810 0.28874109 3.25867558 -3.42064972
59 -0.00302176 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.47253697 0.82813243 3.18041623 -3.60564236
61 1.63867528 0.00000000 0.00000000 0.00000000 0.00000000
62 2.00234190 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
64 0.73283786 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.72611853 0.00000000 0.00000000 0.00000000 0.00000000
67 4.47737260 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.79776185 2.17872402 0.00701122 -0.31797724
69 1.98398257 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 2.16018971 4.40358621 0.15269262 -0.46891834
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.49750592
2 0.06173369
3 0.24665037
4 0.34757535
5 0.43633321
6 0.43633321
7 0.54226777
8 0.62096790
9 0.62096790
10 0.88342539
11 1.15316579
12 1.24386000
13 1.62326984
14 1.81778268
15 1.81778268
16 1.89013807
17 1.89013807
18 1.92125214
19 1.92125214
20 2.02848254
21 2.02848254
22 2.11727136
23 2.15200661
24 2.15200661
25 2.29885299
26 2.47890011
27 2.47890011
28 3.03931667
29 3.09931324
30 3.24916859
31 4.39434986
32 4.39434986
33 4.53345884
34 4.53345884
35 4.53559632
36 4.73070474
37 5.90849626
38 5.90849626
39 5.97628229
40 6.02124383
41 6.02124383
42 6.05355828
43 6.05355828
44 6.08381431
45 6.08381431
46 6.11715463
47 6.11715463
48 6.31784418
49 6.31784418
50 6.85608220
51 8.05837492
52 8.05837492
53 8.09911009
54 8.09911009
55 8.18476904
56 8.18476904
57 8.33852239
58 8.43639996
59 8.43639996
60 9.12905612
61 9.63594035
62 9.70043868
63 9.70043868
64 9.71481698
65 9.75870457
66 9.75870457
67 9.95622558
68 9.98734905
69 22.66861069
70 23.14965611
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.49750592
2 0.06173369
3 0.24665037
4 0.34757535
5 0.43633321
6 0.43633321
7 0.54226777
8 0.62096790
9 0.62096790
10 0.88342539
11 1.15316579
12 1.24386000
13 1.62326984
14 1.81778268
15 1.81778268
16 1.89013807
17 1.89013807
18 1.92125214
19 1.92125214
20 2.02848254
21 2.02848254
22 2.11727136
23 2.15200661
24 2.15200661
25 2.29885299
26 2.47890011
27 2.47890011
28 3.03931667
29 3.09931324
30 3.24916859
31 4.39434986
32 4.39434986
33 4.53345884
34 4.53345884
35 4.53559632
36 4.73070474
37 5.90849626
38 5.90849626
39 5.97628229
40 6.02124383
41 6.02124383
42 6.05355828
43 6.05355828
44 6.08381431
45 6.08381431
46 6.11715463
47 6.11715463
48 6.31784418
49 6.31784418
50 6.85608220
51 8.05837492
52 8.05837492
53 8.09911009
54 8.09911009
55 8.18476904
56 8.18476904
57 8.33852239
58 8.43639996
59 8.43639996
60 9.12905612
61 9.63594035
62 9.70043868
63 9.70043868
64 9.71481698
65 9.75870457
66 9.75870457
67 9.95622558
68 9.98734905
69 22.66861069
70 23.14965611
Total CPU time for UHF = 2.437 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.117 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.283962 | 7.727003 |
| 2 | 0.326832 | 8.893562 |
| 3 | 0.453595 | 12.342953 |
| 4 | 0.479864 | 13.057776 |
| 5 | 0.554617 | 15.091897 |
| 6 | 0.554617 | 15.091897 |
| 7 | 0.608620 | 16.561382 |
| 8 | 0.608620 | 16.561382 |
| 9 | 0.611973 | 16.652628 |
| 10 | 0.620853 | 16.894271 |
| 11 | 0.691963 | 18.829275 |
| 12 | 0.728932 | 19.835239 |
| 13 | 0.827339 | 22.513047 |
| 14 | 0.827339 | 22.513047 |
| 15 | 0.843677 | 22.957619 |
| 16 | 0.843677 | 22.957619 |
| 17 | 1.073296 | 29.205862 |
| 18 | 1.089166 | 29.637725 |
| 19 | 1.254689 | 34.141829 |
| 20 | 1.265185 | 34.427428 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.299988 1.689968 0.368224
3 0.000000 -0.000000 0.353499 0.124962 0.037788
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 1.058636 -0.827692 0.000000 1.805785 0.732691
8 0.827692 1.058636 0.000000 1.805785 0.732691
9 -0.000000 0.000000 -0.000000 0.000000 0.000000
10 0.000000 -0.000000 -0.284619 0.081008 0.033529
11 -0.000000 -0.000000 0.642024 0.412194 0.190149
12 -0.000000 -0.000000 0.000000 0.000000 0.000000
13 0.036592 -0.124458 0.000000 0.016829 0.009282
14 0.124458 0.036592 0.000000 0.016829 0.009282
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 -0.163586 0.026760 0.019431
19 0.000000 -0.000000 0.061856 0.003826 0.003200
20 0.000000 -0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 7.727003 eV f = 0.0000 <S**2> = 0.3944
-------------------------------------------------------------
1A -> 2A = -0.685697
1A -> 4A = -0.152598
1B -> 2B = 0.685697
1B -> 4B = 0.152598
-------------------------------------------------------------
Excitation n. 2: 8.893562 eV f = 0.3682 <S**2> = 0.1333
-------------------------------------------------------------
1A -> 2A = 0.686244
1A -> 3A = 0.107188
1A -> 4A = 0.101136
1B -> 2B = 0.686244
1B -> 3B = 0.107188
1B -> 4B = 0.101136
-------------------------------------------------------------
Excitation n. 3: 12.342953 eV f = 0.0378 <S**2> = 1.2248
-------------------------------------------------------------
1A -> 2A = 0.120567
1A -> 3A = -0.690490
1B -> 2B = 0.120567
1B -> 3B = -0.690490
-------------------------------------------------------------
Excitation n. 4: 13.057776 eV f = 0.0000 <S**2> = 0.9586
-------------------------------------------------------------
1A -> 3A = 0.695279
1B -> 3B = -0.695279
-------------------------------------------------------------
Excitation n. 5: 15.091897 eV f = 0.0000 <S**2> = 1.3128
-------------------------------------------------------------
1A -> 5A = -0.660886
1A -> 6A = 0.207066
1A -> 9A = 0.136154
1B -> 5B = -0.619595
1B -> 6B = -0.309432
1B -> 9B = -0.126788
-------------------------------------------------------------
Excitation n. 6: 15.091897 eV f = 0.0000 <S**2> = 1.3128
-------------------------------------------------------------
1A -> 5A = 0.207066
1A -> 6A = 0.660886
1A -> 8A = -0.136154
1B -> 5B = -0.309432
1B -> 6B = 0.619595
1B -> 8B = -0.126788
-------------------------------------------------------------
Excitation n. 7: 16.561382 eV f = 0.7327 <S**2> = 0.7276
-------------------------------------------------------------
1A -> 5A = 0.133250
1A -> 6A = -0.668926
1A -> 8A = 0.147241
1A -> 9A = -0.111100
1B -> 5B = -0.560083
1B -> 6B = 0.389261
1B -> 8B = -0.114704
1B -> 9B = -0.144451
-------------------------------------------------------------
Excitation n. 8: 16.561382 eV f = 0.7327 <S**2> = 0.7276
-------------------------------------------------------------
1A -> 5A = 0.668926
1A -> 6A = 0.133250
1A -> 8A = -0.111100
1A -> 9A = -0.147241
1B -> 5B = -0.389261
1B -> 6B = -0.560083
1B -> 8B = 0.144451
1B -> 9B = -0.114704
-------------------------------------------------------------
Excitation n. 9: 16.652628 eV f = 0.0000 <S**2> = 1.0065
-------------------------------------------------------------
1A -> 2A = 0.150275
1A -> 3A = -0.101643
1A -> 4A = -0.679828
1B -> 2B = -0.150275
1B -> 3B = 0.101643
1B -> 4B = 0.679828
-------------------------------------------------------------
Excitation n. 10: 16.894271 eV f = 0.0335 <S**2> = 0.7739
-------------------------------------------------------------
1A -> 2A = -0.110700
1A -> 4A = 0.675505
1A -> 7A = -0.162246
1B -> 2B = -0.110700
1B -> 4B = 0.675505
1B -> 7B = 0.162246
-------------------------------------------------------------
Excitation n. 11: 18.829275 eV f = 0.1901 <S**2> = 1.2553
-------------------------------------------------------------
1A -> 4A = 0.175730
1A -> 7A = 0.668138
1A -> 10A = -0.114284
1B -> 4B = 0.175730
1B -> 7B = -0.668138
1B -> 10B = -0.114284
-------------------------------------------------------------
Excitation n. 12: 19.835239 eV f = 0.0000 <S**2> = 0.6190
-------------------------------------------------------------
1A -> 7A = 0.690605
1A -> 10A = -0.125347
1B -> 7B = 0.690605
1B -> 10B = 0.125347
-------------------------------------------------------------
Excitation n. 13: 22.513047 eV f = 0.0093 <S**2> = 1.2703
-------------------------------------------------------------
1A -> 6A = 0.168838
1A -> 8A = 0.681113
1B -> 6B = -0.174554
1B -> 8B = -0.655093
1B -> 9B = -0.187248
-------------------------------------------------------------
Excitation n. 14: 22.513047 eV f = 0.0093 <S**2> = 1.2703
-------------------------------------------------------------
1A -> 5A = -0.168838
1A -> 9A = -0.681113
1B -> 5B = 0.174554
1B -> 8B = 0.187248
1B -> 9B = -0.655093
-------------------------------------------------------------
Excitation n. 15: 22.957619 eV f = 0.0000 <S**2> = 0.6887
-------------------------------------------------------------
1A -> 6A = -0.127967
1A -> 8A = -0.691162
1B -> 6B = -0.127827
1B -> 8B = -0.657362
1B -> 9B = -0.218581
-------------------------------------------------------------
Excitation n. 16: 22.957619 eV f = 0.0000 <S**2> = 0.6887
-------------------------------------------------------------
1A -> 5A = -0.127967
1A -> 9A = -0.691162
1B -> 5B = -0.127827
1B -> 8B = -0.218581
1B -> 9B = 0.657362
-------------------------------------------------------------
Excitation n. 17: 29.205862 eV f = 0.0000 <S**2> = 1.3523
-------------------------------------------------------------
1A -> 7A = -0.118604
1A -> 10A = -0.687178
1B -> 7B = -0.118604
1B -> 10B = 0.687178
-------------------------------------------------------------
Excitation n. 18: 29.637725 eV f = 0.0194 <S**2> = 0.6501
-------------------------------------------------------------
1A -> 7A = 0.106358
1A -> 10A = 0.689367
1B -> 7B = -0.106358
1B -> 10B = 0.689367
-------------------------------------------------------------
Excitation n. 19: 34.141829 eV f = 0.0032 <S**2> = 1.1039
-------------------------------------------------------------
1A -> 11A = 0.693621
1B -> 11B = 0.693621
-------------------------------------------------------------
Excitation n. 20: 34.427428 eV f = 0.0000 <S**2> = 0.9922
-------------------------------------------------------------
1A -> 11A = 0.682816
1A -> 12A = -0.151593
1B -> 11B = -0.682816
1B -> 12B = 0.151593
Thomas-Reiche-Kuhn sum rule = 2.136267
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 18.708 seconds