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sfBSE/output/H2/CIS/h2_cis_quack_12.out

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H2 CIS output
2021-01-19 14:22:38 +01:00
210 significant shell pairs computed in 0.000104 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 3.567635 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 1.9842124317
------------------
Nuclear repulsion energy = 0.5039782959
------------------
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 = 1.150 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -1.0441996663 | -0.6675542760 | 1.000000 |
| 2 | -1.0899069942 | -0.5897011019 | 0.020170 |
| 3 | -1.0919650006 | -0.5735415507 | 0.007390 |
| 4 | -1.0922704248 | -0.5696607818 | 0.005509 |
| 5 | -1.0924479015 | -0.5684007725 | 0.004671 |
| 6 | -1.0925835013 | -0.5677903383 | 0.004096 |
| 7 | -1.0926898633 | -0.5673940912 | 0.003624 |
| 8 | -1.0927736870 | -0.5671005882 | 0.003217 |
| 9 | -1.0928399129 | -0.5668727637 | 0.002860 |
| 10 | -1.0928923332 | -0.5666931230 | 0.002545 |
| 11 | -1.0929338872 | -0.5665506960 | 0.002266 |
| 12 | -1.0929668659 | -0.5664375295 | 0.002019 |
| 13 | -1.0929930635 | -0.5663475202 | 0.001800 |
| 14 | -1.0930138897 | -0.5662758872 | 0.001605 |
| 15 | -1.0930304556 | -0.5662188560 | 0.001431 |
| 16 | -1.0930436389 | -0.5661734367 | 0.001277 |
| 17 | -1.0930541341 | -0.5661372568 | 0.001139 |
| 18 | -1.0930624920 | -0.5661084316 | 0.001017 |
| 19 | -1.0930691493 | -0.5660854627 | 0.000907 |
| 20 | -1.0930744530 | -0.5660671583 | 0.000810 |
| 21 | -1.0930786791 | -0.5660525699 | 0.000723 |
| 22 | -1.0930820468 | -0.5660409421 | 0.000645 |
| 23 | -1.0930847308 | -0.5660316737 | 0.000576 |
| 24 | -1.0930868701 | -0.5660242855 | 0.000514 |
| 25 | -1.0930885752 | -0.5660183959 | 0.000459 |
| 26 | -1.0930899344 | -0.5660137009 | 0.000410 |
| 27 | -1.0930910180 | -0.5660099579 | 0.000366 |
| 28 | -1.0930918817 | -0.5660069740 | 0.000327 |
| 29 | -1.0930925703 | -0.5660045951 | 0.000292 |
| 30 | -1.0930931192 | -0.5660026986 | 0.000260 |
| 31 | -1.0930935569 | -0.5660011866 | 0.000233 |
| 32 | -1.0930939058 | -0.5659999812 | 0.000208 |
| 33 | -1.0930941839 | -0.5659990201 | 0.000185 |
| 34 | -1.0930944057 | -0.5659982539 | 0.000166 |
| 35 | -1.0930945825 | -0.5659976430 | 0.000148 |
| 36 | -1.0930947234 | -0.5659971560 | 0.000132 |
| 37 | -1.0930948358 | -0.5659967677 | 0.000118 |
| 38 | -1.0930949254 | -0.5659964581 | 0.000105 |
| 39 | -1.0930949968 | -0.5659962113 | 0.000094 |
| 40 | -1.0930950538 | -0.5659960146 | 0.000084 |
| 41 | -1.0930950992 | -0.5659958577 | 0.000075 |
| 42 | -1.0930951354 | -0.5659957326 | 0.000067 |
| 43 | -1.0930951643 | -0.5659956329 | 0.000060 |
| 44 | -1.0930951873 | -0.5659955534 | 0.000053 |
| 45 | -1.0930952056 | -0.5659954900 | 0.000048 |
| 46 | -1.0930952202 | -0.5659954394 | 0.000043 |
| 47 | -1.0930952319 | -0.5659953991 | 0.000038 |
| 48 | -1.0930952412 | -0.5659953670 | 0.000034 |
| 49 | -1.0930952486 | -0.5659953414 | 0.000030 |
| 50 | -1.0930952545 | -0.5659953210 | 0.000027 |
| 51 | -1.0930952592 | -0.5659953047 | 0.000024 |
| 52 | -1.0930952630 | -0.5659952917 | 0.000022 |
| 53 | -1.0930952660 | -0.5659952814 | 0.000019 |
| 54 | -1.0930952684 | -0.5659952731 | 0.000017 |
| 55 | -1.0930952703 | -0.5659952666 | 0.000015 |
| 56 | -1.0930952718 | -0.5659952613 | 0.000014 |
| 57 | -1.0930952730 | -0.5659952571 | 0.000012 |
| 58 | -1.0930952740 | -0.5659952538 | 0.000011 |
| 59 | -1.0930952747 | -0.5659952511 | 0.000010 |
| 60 | -1.0930952754 | -0.5659952490 | 0.000009 |
| 61 | -1.0930952758 | -0.5659952473 | 0.000008 |
| 62 | -1.0930952762 | -0.5659952460 | 0.000007 |
| 63 | -1.0930952765 | -0.5659952449 | 0.000006 |
| 64 | -1.0930952768 | -0.5659952440 | 0.000006 |
| 65 | -1.0930952770 | -0.5659952434 | 0.000005 |
| 66 | -1.0930952771 | -0.5659952428 | 0.000004 |
| 67 | -1.0930952773 | -0.5659952424 | 0.000004 |
| 68 | -1.0930952774 | -0.5659952420 | 0.000004 |
| 69 | -1.0930952775 | -0.5659952418 | 0.000003 |
| 70 | -1.0930952775 | -0.5659952415 | 0.000003 |
| 71 | -1.0930952776 | -0.5659952414 | 0.000003 |
| 72 | -1.0930952776 | -0.5659952412 | 0.000002 |
| 73 | -1.0930952776 | -0.5659952411 | 0.000002 |
| 74 | -1.0930952777 | -0.5659952410 | 0.000002 |
| 75 | -1.0930952777 | -0.5659952410 | 0.000002 |
| 76 | -1.0930952777 | -0.5659952409 | 0.000001 |
| 77 | -1.0930952777 | -0.5659952409 | 0.000001 |
| 78 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 79 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 80 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 81 | -1.0930952777 | -0.5659952408 | 0.000001 |
| 82 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 83 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 84 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 85 | -1.0930952778 | -0.5659952407 | 0.000001 |
| 86 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 87 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 88 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 89 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 90 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 91 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 92 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 93 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 94 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 95 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 96 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 97 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 98 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 99 | -1.0930952778 | -0.5659952407 | 0.000000 |
| 100 | -1.0930952778 | -0.5659952407 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -2.1630688143 au
One-electron a energy: -1.0815344072 au
One-electron b energy: -1.0815344072 au
Kinetic energy: 0.8915150045 au
Kinetic a energy: 0.4457575022 au
Kinetic b energy: 0.4457575022 au
Potential energy: -3.0545838188 au
Potential a energy: -1.5272919094 au
Potential b energy: -1.5272919094 au
-------------------------------------------------
Two-electron energy: 0.5659952407 au
Two-electron aa energy: -0.0000000000 au
Two-electron ab energy: 0.5659952407 au
Two-electron bb energy: 0.0000000000 au
Hartree energy: 1.1319904814 au
Hartree aa energy: 0.2829976203 au
Hartree ab energy: 0.5659952407 au
Hartree bb energy: 0.2829976203 au
Exchange energy: -0.5659952407 au
Exchange a energy: -0.2829976203 au
Exchange b energy: -0.2829976203 au
-------------------------------------------------
Electronic energy: -1.5970735737 au
Nuclear repulsion: 0.5039782959 au
UHF energy: -1.0930952778 au
-------------------------------------------------
UHF HOMO a energy: -14.028535 eV
UHF LUMO a energy: 2.776149 eV
UHF HOMOa-LUMOa gap: 16.804684 eV
-------------------------------------------------
UHF HOMO b energy: -14.028535 eV
UHF LUMO b energy: 2.776149 eV
UHF HOMOb-LUMOb gap : 16.804684 eV
-------------------------------------------------
S (exact) : 1.000000
S : 1.000000
<S**2> (exact) : 0.000000
<S**2> : 0.000000
-------------------------------------------------
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 -0.71022419 0.49626788 -0.09788983 -0.21521230 0.00000000
2 0.02900075 0.07669122 -0.19667968 0.34962699 0.00000000
3 0.07978020 -0.54444533 1.70771058 -1.92781679 0.00000000
4 0.06905153 1.68216068 -1.12725176 2.66225495 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 0.14590867
6 0.00000000 0.00000000 0.00000000 0.00000000 0.44963498
7 -0.00555529 0.02399732 0.01456943 0.11583544 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339609
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290750
10 0.00049053 -0.09145187 -0.03332176 -0.35064928 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 0.26710822
12 0.00000000 0.00000000 0.00000000 0.00000000 0.82312585
13 -0.02458884 0.06905851 0.01785723 0.51487411 0.00000000
14 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00148236
17 -0.00108809 0.00489056 -0.01595544 0.01228068 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00456806
19 -0.00203184 0.00782315 -0.01686303 0.02293252 0.00000000
20 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 -0.00206609
23 0.00041574 0.06269655 -0.20427261 0.21043583 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00636690
25 -0.00435436 0.10085063 -0.18026167 0.35432972 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 0.21172420
27 0.00000000 0.00000000 0.00000000 0.00000000 0.29178602
28 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 0.09468594
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 0.09597103
32 0.00000000 0.00000000 0.00000000 0.00000000 0.65245337
33 -0.00186183 0.01694133 0.00725809 0.07136449 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.29574619
35 -0.00482028 0.05322692 0.01900926 0.21325103 0.00000000
36 -0.71022642 -0.49626656 -0.09788976 0.21521214 0.00000000
37 0.02900063 -0.07669117 -0.19668007 -0.34962631 0.00000000
38 0.07977979 0.54444322 1.70771363 1.92781316 0.00000000
39 0.06905121 -1.68215916 -1.12725788 -2.66225321 0.00000000
40 0.00000000 0.00000000 0.00000000 0.00000000 0.14590877
41 0.00000000 0.00000000 0.00000000 0.00000000 0.44963527
42 0.00555527 0.02399724 -0.01456928 0.11583564 0.00000000
43 0.00000000 0.00000000 0.00000000 0.00000000 -0.52339641
44 0.00000000 0.00000000 0.00000000 0.00000000 -1.61290850
45 -0.00049052 -0.09145160 0.03332127 -0.35064990 0.00000000
46 0.00000000 0.00000000 0.00000000 0.00000000 0.26710852
47 0.00000000 0.00000000 0.00000000 0.00000000 0.82312677
48 0.02458881 0.06905819 -0.01785669 0.51487462 0.00000000
49 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 -0.00148235
52 -0.00108809 -0.00489054 -0.01595547 -0.01228065 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00456805
54 -0.00203184 -0.00782312 -0.01686307 -0.02293249 0.00000000
55 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00206608
58 0.00041574 -0.06269634 -0.20427292 -0.21043533 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00636688
60 -0.00435437 -0.10085043 -0.18026218 -0.35432931 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 0.21172433
62 0.00000000 0.00000000 0.00000000 0.00000000 0.29178620
63 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 0.09468600
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 0.09597109
67 0.00000000 0.00000000 0.00000000 0.00000000 0.65245378
68 0.00186182 0.01694128 -0.00725800 0.07136461 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.29574638
70 0.00482027 0.05322680 -0.01900896 0.21325130 0.00000000
6 7 8 9 10
1 0.00000000 0.17808627 0.00000000 0.00000000 0.31498692
2 0.00000000 0.10149537 0.00000000 0.00000000 0.09991618
3 0.00000000 -1.14862854 0.00000000 0.00000000 6.36536911
4 0.00000000 0.41683181 0.00000000 0.00000000 1.02034804
5 0.44963498 0.00000000 -0.30410425 -0.57669405 0.00000000
6 -0.14590867 0.00000000 -0.57669405 0.30410425 0.00000000
7 0.00000000 0.64682047 0.00000000 0.00000000 0.41993199
8 -1.61290750 0.00000000 1.11781409 2.11978864 0.00000000
9 0.52339609 0.00000000 2.11978864 -1.11781409 0.00000000
10 0.00000000 -2.31743988 0.00000000 0.00000000 -1.37001424
11 0.82312585 0.00000000 -0.77361597 -1.46706179 0.00000000
12 -0.26710822 0.00000000 -1.46706179 0.77361597 0.00000000
13 0.00000000 1.33701617 0.00000000 0.00000000 5.05749327
14 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00456806 0.00000000 0.00373135 0.00707601 0.00000000
17 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
18 -0.00148236 0.00000000 0.00707601 -0.00373135 0.00000000
19 0.00000000 -0.00805177 0.00000000 0.00000000 0.00031065
20 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.00636690 0.00000000 -0.01552216 -0.02943576 0.00000000
23 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
24 0.00206609 0.00000000 -0.02943576 0.01552216 0.00000000
25 0.00000000 0.09794742 0.00000000 0.00000000 0.72333879
26 0.65245337 0.00000000 -0.44014545 -0.83467844 0.00000000
27 -0.09468594 0.00000000 -0.37327955 0.19683903 0.00000000
28 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618
29 0.29178602 0.00000000 -0.19683903 -0.37327955 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.29574619 0.00000000 -0.19958221 -0.37848162 0.00000000
32 -0.21172420 0.00000000 -0.83467844 0.44014545 0.00000000
33 0.00000000 0.42264373 0.00000000 0.00000000 0.25849618
34 -0.09597103 0.00000000 -0.37848162 0.19958221 0.00000000
35 0.00000000 0.92736837 0.00000000 0.00000000 0.77691702
36 0.00000000 0.17808655 0.00000000 0.00000000 -0.31498906
37 0.00000000 0.10149525 0.00000000 0.00000000 -0.09991735
38 0.00000000 -1.14862662 0.00000000 0.00000000 -6.36536399
39 0.00000000 0.41683148 0.00000000 0.00000000 -1.02034844
40 0.44963527 0.00000000 0.30410403 0.57669364 0.00000000
41 -0.14590877 0.00000000 0.57669364 -0.30410403 0.00000000
42 0.00000000 -0.64682049 0.00000000 0.00000000 0.41993151
43 -1.61290850 0.00000000 -1.11781327 -2.11978709 0.00000000
44 0.52339641 0.00000000 -2.11978709 1.11781327 0.00000000
45 0.00000000 2.31743992 0.00000000 0.00000000 -1.37001249
46 0.82312677 0.00000000 0.77361564 1.46706117 0.00000000
47 -0.26710852 0.00000000 1.46706117 -0.77361564 0.00000000
48 0.00000000 -1.33701700 0.00000000 0.00000000 5.05749248
49 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.00456805 0.00000000 0.00373135 0.00707601 0.00000000
52 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
53 0.00148235 0.00000000 0.00707601 -0.00373135 0.00000000
54 0.00000000 -0.00805178 0.00000000 0.00000000 -0.00031072
55 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00636688 0.00000000 -0.01552215 -0.02943574 0.00000000
58 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
59 -0.00206608 0.00000000 -0.02943574 0.01552215 0.00000000
60 0.00000000 0.09794738 0.00000000 0.00000000 -0.72333949
61 0.65245378 0.00000000 0.44014513 0.83467783 0.00000000
62 -0.09468600 0.00000000 0.37327927 -0.19683889 0.00000000
63 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587
64 0.29178620 0.00000000 0.19683889 0.37327927 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.29574638 0.00000000 0.19958206 0.37848135 0.00000000
67 -0.21172433 0.00000000 0.83467783 -0.44014513 0.00000000
68 0.00000000 -0.42264374 0.00000000 0.00000000 0.25849587
69 -0.09597109 0.00000000 0.37848135 -0.19958206 0.00000000
70 0.00000000 -0.92736841 0.00000000 0.00000000 0.77691632
11 12 13 14 15
1 -1.94101213 1.91107488 0.00000000 0.00000000 0.41516078
2 -0.93435437 1.36896339 0.00000000 0.00000000 0.28863586
3 4.35104523 -8.21550292 0.00000000 0.00000000 -1.27085498
4 -0.27970049 1.10078009 0.00000000 0.00000000 0.18264309
5 0.00000000 0.00000000 -0.72847340 1.24250755 0.00000000
6 0.00000000 0.00000000 -1.24250755 -0.72847340 0.00000000
7 0.25705042 0.09246745 0.00000000 0.00000000 1.53539656
8 0.00000000 0.00000000 2.75016417 -4.69076806 0.00000000
9 0.00000000 0.00000000 4.69076806 2.75016417 0.00000000
10 -0.95146042 -0.29142250 0.00000000 0.00000000 -5.81180811
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3 5.97490610 0.00000000 0.00000000 0.26071272 0.00000000
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23 -0.56272654 0.00000000 0.00000000 -0.49586655 0.00000000
24 0.00000000 0.03733200 -0.03816066 0.00000000 -0.29740744
25 -0.89441911 0.00000000 0.00000000 -5.55673278 0.00000000
26 0.00000000 2.48064215 2.42677522 0.00000000 -0.62990152
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28 1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
29 0.00000000 1.10937690 1.08528687 0.00000000 -0.28170052
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 1.08426280 1.06071813 0.00000000 -0.46805791
32 0.00000000 2.42677522 -2.48064215 0.00000000 -2.52195306
33 1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
34 0.00000000 1.06071813 -1.08426280 0.00000000 -1.87397559
35 1.82577990 0.00000000 0.00000000 9.52865314 -0.00000000
36 -9.30762157 0.00000000 0.00000000 1.49354809 0.00000000
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39 2.53455193 0.00000000 0.00000000 -0.46765736 0.00000000
40 0.00000000 0.63423908 0.62046663 0.00000000 0.16173924
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44 0.00000000 -4.26219248 4.35680001 0.00000000 -4.69251907
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48 -0.21698348 0.00000000 0.00000000 -0.55082120 0.00000000
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50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.06405276 0.06266186 0.00000000 -0.09449858
52 0.43073183 0.00000000 0.00000000 -0.24052207 0.00000000
53 0.00000000 0.06266186 -0.06405276 0.00000000 -0.37834643
54 0.36874135 0.00000000 0.00000000 -0.26871824 0.00000000
55 -0.56272615 0.00000000 0.00000000 0.49586641 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.03816080 -0.03733215 0.00000000 -0.07428267
58 -0.56272615 0.00000000 0.00000000 0.49586641 0.00000000
59 0.00000000 -0.03733215 0.03816080 0.00000000 -0.29740744
60 -0.89442036 0.00000000 0.00000000 5.55673246 0.00000000
61 0.00000000 2.48064232 2.42677539 0.00000000 0.62990124
62 0.00000000 1.08528695 -1.10937697 0.00000000 1.12785119
63 -1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
64 0.00000000 1.10937697 1.08528695 0.00000000 0.28170040
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 1.08426324 1.06071856 0.00000000 0.46805778
67 0.00000000 2.42677539 -2.48064232 0.00000000 2.52195193
68 -1.10859844 0.00000000 0.00000000 5.11517518 0.00000000
69 0.00000000 1.06071856 -1.08426324 0.00000000 1.87397509
70 -1.82578363 0.00000000 0.00000000 9.52865267 -0.00000000
66 67 68 69 70
1 0.00000000 -3.27835727 0.37910384 -54.49517034 -60.28550036
2 0.00000000 1.26000171 1.61801288 26.67423396 28.76998790
3 0.00000000 2.19880124 0.81435549 31.76112591 38.09045154
4 0.00000000 0.84740289 0.26183759 15.46733153 16.75799873
5 0.64755985 0.00000000 0.00000000 0.00000000 0.00000000
6 -0.16173931 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.22990561 -2.02223017 -0.07968200 1.14576599
8 -4.69252105 0.00000000 0.00000000 0.00000000 0.00000000
9 1.17203853 0.00000000 0.00000000 0.00000000 0.00000000
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12 -0.12521437 0.00000000 0.00000000 0.00000000 0.00000000
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14 0.00000000 0.01987053 0.25920362 -3.51915350 -3.83048144
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16 0.37834643 0.00000000 0.00000000 0.00000000 0.00000000
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18 -0.09449858 0.00000000 0.00000000 0.00000000 0.00000000
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20 0.00000000 -0.05392214 0.46500883 -3.23238736 -3.80536085
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
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23 0.00000000 -0.05392214 0.46500883 -3.23238736 -3.80536085
24 -0.07428267 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 -0.96466633 4.18476502 -3.30775029 -3.01889070
26 2.52195306 0.00000000 0.00000000 0.00000000 0.00000000
27 -0.28170052 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.42028325 -1.34608890 0.03036598 0.72886703
29 1.12785170 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 1.87397559 0.00000000 0.00000000 0.00000000 0.00000000
32 -0.62990152 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.42028325 -1.34608890 0.03036598 0.72886703
34 -0.46805791 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -2.18063131 -0.47686992 0.00386332 2.58582336
36 0.00000000 -3.27835684 -0.37910406 -54.49517100 60.28549975
37 0.00000000 1.26000164 -1.61801284 26.67423428 -28.76998760
38 0.00000000 2.19880099 -0.81435537 31.76112633 -38.09045118
39 0.00000000 0.84740280 -0.26183753 15.46733171 -16.75799856
40 -0.64755958 0.00000000 0.00000000 0.00000000 0.00000000
41 0.16173924 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.22990566 -2.02223018 0.07968198 1.14576600
43 4.69251907 0.00000000 0.00000000 0.00000000 0.00000000
44 -1.17203803 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -2.70633862 8.91256483 -0.06265666 -3.67974286
46 -0.50132390 0.00000000 0.00000000 0.00000000 0.00000000
47 0.12521434 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.48774344 1.70427740 0.05476418 1.71419708
49 0.00000000 0.01987051 -0.25920361 -3.51915355 3.83048140
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.37834643 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.01987051 -0.25920361 -3.51915355 3.83048140
53 -0.09449858 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.53522949 -1.71748710 -3.61463682 3.21222800
55 0.00000000 -0.05392211 -0.46500884 -3.23238740 3.80536082
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.29740744 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.05392211 -0.46500884 -3.23238740 3.80536082
59 -0.07428267 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.96466626 -4.18476504 -3.30775032 3.01889067
61 -2.52195193 0.00000000 0.00000000 0.00000000 0.00000000
62 0.28170040 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.42028314 -1.34608891 -0.03036599 0.72886703
64 -1.12785119 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -1.87397509 0.00000000 0.00000000 0.00000000 0.00000000
67 0.62990124 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.42028314 -1.34608891 -0.03036599 0.72886703
69 0.46805778 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 2.18063103 -0.47686995 -0.00386335 2.58582336
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.71022642 0.49626656 -0.09788976 -0.21521214 0.00000000
2 -0.02900063 0.07669117 -0.19668007 0.34962631 0.00000000
3 -0.07977979 -0.54444322 1.70771363 -1.92781316 0.00000000
4 -0.06905121 1.68215916 -1.12725788 2.66225321 0.00000000
5 0.00000000 0.00000000 0.00000000 0.00000000 -0.08151537
6 0.00000000 0.00000000 0.00000000 0.00000000 0.46563557
7 0.00555527 0.02399724 0.01456928 0.11583564 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00000000 0.29240775
9 0.00000000 0.00000000 0.00000000 0.00000000 -1.67030396
10 -0.00049052 -0.09145160 -0.03332127 -0.35064990 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00000000 -0.14922647
12 0.00000000 0.00000000 0.00000000 0.00000000 0.85241780
13 0.02458881 0.06905819 0.01785669 0.51487462 0.00000000
14 0.00108809 0.00489054 -0.01595547 0.01228065 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 0.00000000 -0.00082815
17 0.00108809 0.00489054 -0.01595547 0.01228065 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00473061
19 0.00203184 0.00782312 -0.01686307 0.02293249 0.00000000
20 -0.00041574 0.06269634 -0.20427292 0.21043533 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00115427
23 -0.00041574 0.06269634 -0.20427292 0.21043533 0.00000000
24 0.00000000 0.00000000 0.00000000 0.00000000 -0.00659345
25 0.00435437 0.10085043 -0.18026218 0.35432931 0.00000000
26 0.00000000 0.00000000 0.00000000 0.00000000 -0.11828479
27 0.00000000 0.00000000 0.00000000 0.00000000 0.30216944
28 0.00186182 0.01694128 0.00725800 0.07136461 0.00000000
29 0.00000000 0.00000000 0.00000000 0.00000000 -0.05289857
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00000000 0.00000000 0.00000000 0.00000000 -0.05361651
32 0.00000000 0.00000000 0.00000000 0.00000000 0.67567140
33 0.00186182 0.01694128 0.00725800 0.07136461 0.00000000
34 0.00000000 0.00000000 0.00000000 0.00000000 0.30627053
35 0.00482027 0.05322680 0.01900896 0.21325130 0.00000000
36 0.71022419 -0.49626788 -0.09788983 0.21521230 0.00000000
37 -0.02900075 -0.07669122 -0.19667968 -0.34962699 0.00000000
38 -0.07978020 0.54444533 1.70771058 1.92781679 0.00000000
39 -0.06905153 -1.68216068 -1.12725176 -2.66225495 0.00000000
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41 0.00000000 0.00000000 0.00000000 0.00000000 0.46563528
42 -0.00555529 0.02399732 -0.01456943 0.11583544 0.00000000
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47 0.00000000 0.00000000 0.00000000 0.00000000 0.85241684
48 -0.02458884 0.06905851 -0.01785723 0.51487411 0.00000000
49 0.00108809 -0.00489056 -0.01595544 -0.01228068 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00082815
52 0.00108809 -0.00489056 -0.01595544 -0.01228068 0.00000000
53 0.00000000 0.00000000 0.00000000 0.00000000 -0.00473061
54 0.00203184 -0.00782315 -0.01686303 -0.02293252 0.00000000
55 -0.00041574 -0.06269655 -0.20427261 -0.21043583 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 0.00000000 -0.00115427
58 -0.00041574 -0.06269655 -0.20427261 -0.21043583 0.00000000
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00659347
60 0.00435436 -0.10085063 -0.18026167 -0.35432972 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000000 -0.11828472
62 0.00000000 0.00000000 0.00000000 0.00000000 0.30216925
63 -0.00186183 0.01694133 -0.00725809 0.07136449 0.00000000
64 0.00000000 0.00000000 0.00000000 0.00000000 -0.05289853
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 0.00000000 0.00000000 0.00000000 -0.05361648
67 0.00000000 0.00000000 0.00000000 0.00000000 0.67567097
68 -0.00186183 0.01694133 -0.00725809 0.07136449 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.30627034
70 -0.00482028 0.05322692 -0.01900926 0.21325103 0.00000000
6 7 8 9 10
1 0.00000000 0.17808655 0.00000000 0.00000000 -0.31498906
2 0.00000000 0.10149525 0.00000000 0.00000000 -0.09991735
3 0.00000000 -1.14862662 0.00000000 0.00000000 -6.36536399
4 0.00000000 0.41683148 0.00000000 0.00000000 -1.02034844
5 -0.46563557 0.00000000 0.13621238 0.63757431 0.00000000
6 -0.08151537 0.00000000 0.63757431 -0.13621238 0.00000000
7 0.00000000 0.64682049 0.00000000 0.00000000 -0.41993151
8 1.67030396 0.00000000 -0.50068396 -2.34356980 0.00000000
9 0.29240775 0.00000000 -2.34356980 0.50068396 0.00000000
10 0.00000000 -2.31743992 0.00000000 0.00000000 1.37001249
11 -0.85241780 0.00000000 0.34651310 1.62193660 0.00000000
12 -0.14922647 0.00000000 1.62193660 -0.34651310 0.00000000
13 0.00000000 1.33701700 0.00000000 0.00000000 -5.05749248
14 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.00473061 0.00000000 -0.00167132 -0.00782301 0.00000000
17 0.00000000 0.00651686 0.00000000 0.00000000 -0.01097259
18 -0.00082815 0.00000000 -0.00782301 0.00167132 0.00000000
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20 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
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22 0.00659345 0.00000000 0.00695259 0.03254322 0.00000000
23 0.00000000 0.05156934 0.00000000 0.00000000 0.15731566
24 0.00115427 0.00000000 0.03254322 -0.00695259 0.00000000
25 0.00000000 0.09794738 0.00000000 0.00000000 -0.72333949
26 -0.67567140 0.00000000 0.19714706 0.92279350 0.00000000
27 -0.05289857 0.00000000 0.41268580 -0.08816685 0.00000000
28 0.00000000 0.42264374 0.00000000 0.00000000 -0.25849587
29 -0.30216944 0.00000000 0.08816685 0.41268580 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.30627053 0.00000000 0.08939555 0.41843705 0.00000000
32 -0.11828479 0.00000000 0.92279350 -0.19714706 0.00000000
33 0.00000000 0.42264374 0.00000000 0.00000000 -0.25849587
34 -0.05361651 0.00000000 0.41843705 -0.08939555 0.00000000
35 0.00000000 0.92736841 0.00000000 0.00000000 -0.77691632
36 0.00000000 0.17808627 0.00000000 0.00000000 0.31498692
37 0.00000000 0.10149537 0.00000000 0.00000000 0.09991618
38 0.00000000 -1.14862854 0.00000000 0.00000000 6.36536911
39 0.00000000 0.41683181 0.00000000 0.00000000 1.02034804
40 -0.46563528 0.00000000 -0.13621248 -0.63757477 0.00000000
41 -0.08151532 0.00000000 -0.63757477 0.13621248 0.00000000
42 0.00000000 -0.64682047 0.00000000 0.00000000 -0.41993199
43 1.67030293 0.00000000 0.50068432 2.34357151 0.00000000
44 0.29240757 0.00000000 2.34357151 -0.50068432 0.00000000
45 0.00000000 2.31743988 0.00000000 0.00000000 1.37001424
46 -0.85241684 0.00000000 -0.34651325 -1.62193728 0.00000000
47 -0.14922631 0.00000000 -1.62193728 0.34651325 0.00000000
48 0.00000000 -1.33701617 0.00000000 0.00000000 -5.05749327
49 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00473061 0.00000000 -0.00167132 -0.00782301 0.00000000
52 0.00000000 0.00651686 0.00000000 0.00000000 0.01097255
53 0.00082815 0.00000000 -0.00782301 0.00167132 0.00000000
54 0.00000000 -0.00805177 0.00000000 0.00000000 0.00031065
55 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.00659347 0.00000000 0.00695259 0.03254324 0.00000000
58 0.00000000 0.05156944 0.00000000 0.00000000 -0.15731652
59 -0.00115427 0.00000000 0.03254324 -0.00695259 0.00000000
60 0.00000000 0.09794742 0.00000000 0.00000000 0.72333879
61 -0.67567097 0.00000000 -0.19714721 -0.92279418 0.00000000
62 -0.05289853 0.00000000 -0.41268610 0.08816691 0.00000000
63 0.00000000 -0.42264373 0.00000000 0.00000000 -0.25849618
64 -0.30216925 0.00000000 -0.08816691 -0.41268610 0.00000000
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67 -0.11828472 0.00000000 -0.92279418 0.19714721 0.00000000
68 0.00000000 -0.42264373 0.00000000 0.00000000 -0.25849618
69 -0.05361648 0.00000000 -0.41843736 0.08939562 0.00000000
70 0.00000000 -0.92736837 0.00000000 0.00000000 -0.77691702
11 12 13 14 15
1 1.94101481 -1.91107145 0.00000000 0.00000000 0.41516033
2 0.93435657 -1.36896189 0.00000000 0.00000000 0.28863578
3 -4.35106703 8.21549578 0.00000000 0.00000000 -1.27085287
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10 0.95146162 0.29142486 0.00000000 0.00000000 -5.81180862
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20 0.72572519 -0.82094013 0.00000000 0.00000000 0.09623157
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27 0.00000000 0.00000000 0.70743058 0.63571707 0.00000000
28 -0.16729431 -0.06343706 0.00000000 0.00000000 1.02084647
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33 -0.16729431 -0.06343706 0.00000000 0.00000000 1.02084647
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35 -0.37821295 -0.19925692 0.00000000 0.00000000 2.25009683
36 1.94101213 1.91107488 0.00000000 0.00000000 0.41516078
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38 -4.35104523 -8.21550292 0.00000000 0.00000000 -1.27085498
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41 0.00000000 0.00000000 1.07130588 0.96270568 0.00000000
42 0.25705042 -0.09246745 0.00000000 0.00000000 -1.53539656
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44 0.00000000 0.00000000 -4.04444013 -3.63444797 0.00000000
45 -0.95146042 0.29142250 0.00000000 0.00000000 5.81180811
46 0.00000000 0.00000000 0.65958708 -0.73399330 0.00000000
47 0.00000000 0.00000000 0.73399330 0.65958708 0.00000000
48 0.35764302 1.62808535 0.00000000 0.00000000 -1.36702789
49 0.04073572 0.02460917 0.00000000 0.00000000 0.01408702
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43 0.00000000 -4.36844856 -4.25025203 0.00000000 -1.24773365
44 0.00000000 -4.25025203 4.36844856 0.00000000 -4.67296361
45 3.88675823 0.00000000 0.00000000 -27.24633794 0.00000000
46 0.00000000 0.29627074 0.28825458 0.00000000 0.13330124
47 0.00000000 0.28825458 -0.29627074 0.00000000 0.49923462
48 -0.21698393 0.00000000 0.00000000 -0.55082117 0.00000000
49 0.43073213 0.00000000 0.00000000 -0.24052218 0.00000000
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 0.00000000 0.06422421 0.06248651 0.00000000 -0.10060170
52 0.43073213 0.00000000 0.00000000 -0.24052218 0.00000000
53 0.00000000 0.06248651 -0.06422421 0.00000000 -0.37676956
54 0.36874109 0.00000000 0.00000000 -0.26871839 0.00000000
55 -0.56272654 0.00000000 0.00000000 0.49586655 0.00000000
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 0.00000000 -0.03826269 -0.03722742 0.00000000 -0.07908015
58 -0.56272654 0.00000000 0.00000000 0.49586655 0.00000000
59 0.00000000 -0.03722742 0.03826269 0.00000000 -0.29616791
60 -0.89441911 0.00000000 0.00000000 5.55673278 0.00000000
61 0.00000000 2.48727471 2.41997685 0.00000000 0.67058318
62 0.00000000 1.08224655 -1.11234307 0.00000000 1.12315105
63 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
64 0.00000000 1.11234307 1.08224655 0.00000000 0.29989392
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00000000 1.08716182 1.05774663 0.00000000 0.49828704
67 0.00000000 2.41997685 -2.48727471 0.00000000 2.51144209
68 -1.10859658 0.00000000 0.00000000 5.11517552 0.00000000
69 0.00000000 1.05774663 -1.08716182 0.00000000 1.86616525
70 -1.82577990 0.00000000 0.00000000 9.52865314 -0.00000000
66 67 68 69 70
1 0.00000000 -3.27835684 0.37910406 -54.49517100 -60.28549975
2 0.00000000 1.26000164 1.61801284 26.67423428 28.76998760
3 0.00000000 2.19880099 0.81435537 31.76112633 38.09045118
4 0.00000000 0.84740280 0.26183753 15.46733171 16.75799856
5 -0.64486069 0.00000000 0.00000000 0.00000000 0.00000000
6 0.17218503 0.00000000 0.00000000 0.00000000 0.00000000
7 0.00000000 0.22990566 -2.02223018 -0.07968198 1.14576600
8 4.67296163 0.00000000 0.00000000 0.00000000 0.00000000
9 -1.24773313 0.00000000 0.00000000 0.00000000 0.00000000
10 0.00000000 2.70633862 8.91256483 0.06265666 -3.67974286
11 -0.49923449 0.00000000 0.00000000 0.00000000 0.00000000
12 0.13330120 0.00000000 0.00000000 0.00000000 0.00000000
13 0.00000000 -0.48774344 1.70427740 -0.05476418 1.71419708
14 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.37676957 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00000000 0.01987051 0.25920361 -3.51915355 -3.83048140
18 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00000000 0.53522949 1.71748710 -3.61463682 -3.21222800
20 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00000000 -0.05392211 0.46500884 -3.23238740 -3.80536082
24 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00000000 -0.96466626 4.18476504 -3.30775032 -3.01889067
26 -2.51144096 0.00000000 0.00000000 0.00000000 0.00000000
27 0.29989378 0.00000000 0.00000000 0.00000000 0.00000000
28 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703
29 -1.12315054 0.00000000 0.00000000 0.00000000 0.00000000
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -1.86616476 0.00000000 0.00000000 0.00000000 0.00000000
32 0.67058288 0.00000000 0.00000000 0.00000000 0.00000000
33 0.00000000 -0.42028314 -1.34608891 0.03036599 0.72886703
34 0.49828690 0.00000000 0.00000000 0.00000000 0.00000000
35 0.00000000 -2.18063103 -0.47686995 0.00386335 2.58582336
36 0.00000000 -3.27835727 -0.37910384 -54.49517035 60.28550036
37 0.00000000 1.26000171 -1.61801288 26.67423397 -28.76998790
38 0.00000000 2.19880124 -0.81435549 31.76112591 -38.09045154
39 0.00000000 0.84740289 -0.26183759 15.46733153 -16.75799873
40 0.64486096 0.00000000 0.00000000 0.00000000 0.00000000
41 -0.17218510 0.00000000 0.00000000 0.00000000 0.00000000
42 0.00000000 -0.22990561 -2.02223017 0.07968200 1.14576599
43 -4.67296361 0.00000000 0.00000000 0.00000000 0.00000000
44 1.24773365 0.00000000 0.00000000 0.00000000 0.00000000
45 0.00000000 -2.70633904 8.91256478 -0.06265671 -3.67974286
46 0.49923462 0.00000000 0.00000000 0.00000000 0.00000000
47 -0.13330124 0.00000000 0.00000000 0.00000000 0.00000000
48 0.00000000 0.48774351 1.70427740 0.05476420 1.71419708
49 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144
50 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51 -0.37676956 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00000000 0.01987053 -0.25920362 -3.51915350 3.83048144
53 0.10060170 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00000000 0.53522950 -1.71748712 -3.61463678 3.21222804
55 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085
56 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
57 -0.29616791 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00000000 -0.05392214 -0.46500883 -3.23238736 3.80536085
59 0.07908015 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00000000 -0.96466633 -4.18476502 -3.30775029 3.01889070
61 2.51144209 0.00000000 0.00000000 0.00000000 0.00000000
62 -0.29989392 0.00000000 0.00000000 0.00000000 0.00000000
63 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703
64 1.12315105 0.00000000 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 1.86616525 0.00000000 0.00000000 0.00000000 0.00000000
67 -0.67058318 0.00000000 0.00000000 0.00000000 0.00000000
68 0.00000000 0.42028325 -1.34608890 -0.03036598 0.72886703
69 -0.49828704 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 2.18063131 -0.47686992 -0.00386332 2.58582336
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -0.51553917
2 0.10202158
3 0.22692988
4 0.39820710
5 0.44265454
6 0.44265454
7 0.68729838
8 0.71740377
9 0.71740377
10 1.02399898
11 1.11140179
12 1.26542445
13 1.71289612
14 1.71289612
15 1.87953473
16 1.91916391
17 1.91916391
18 2.08937420
19 2.08937420
20 2.24806183
21 2.24806183
22 2.41030092
23 2.41030092
24 2.45277020
25 2.94700832
26 3.10990819
27 3.10990819
28 3.19999812
29 3.26382711
30 4.31178340
31 4.39138870
32 4.39138870
33 4.52202695
34 4.64426713
35 4.64426713
36 5.66616307
37 5.66616307
38 5.81810495
39 5.85626680
40 5.85626680
41 6.33184219
42 6.33184219
43 6.34455088
44 6.34455088
45 7.34243589
46 7.34243589
47 7.49165351
48 8.09916018
49 8.09916018
50 8.15122471
51 8.15122471
52 8.29725726
53 8.29725726
54 8.42895188
55 8.42895188
56 8.74016273
57 8.93433022
58 9.37450212
59 9.37450212
60 9.51215423
61 9.72885584
62 9.73686445
63 9.73686445
64 10.03494711
65 10.06065983
66 10.06065983
67 10.72811871
68 12.82370547
69 22.50851381
70 26.12648502
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -0.51553917
2 0.10202158
3 0.22692988
4 0.39820710
5 0.44265454
6 0.44265454
7 0.68729838
8 0.71740377
9 0.71740377
10 1.02399898
11 1.11140179
12 1.26542445
13 1.71289612
14 1.71289612
15 1.87953473
16 1.91916391
17 1.91916391
18 2.08937420
19 2.08937420
20 2.24806183
21 2.24806183
22 2.41030092
23 2.41030092
24 2.45277020
25 2.94700832
26 3.10990819
27 3.10990819
28 3.19999812
29 3.26382711
30 4.31178340
31 4.39138870
32 4.39138870
33 4.52202695
34 4.64426713
35 4.64426713
36 5.66616307
37 5.66616307
38 5.81810495
39 5.85626680
40 5.85626680
41 6.33184219
42 6.33184219
43 6.34455088
44 6.34455088
45 7.34243589
46 7.34243589
47 7.49165351
48 8.09916018
49 8.09916018
50 8.15122471
51 8.15122471
52 8.29725726
53 8.29725726
54 8.42895188
55 8.42895188
56 8.74016273
57 8.93433022
58 9.37450212
59 9.37450212
60 9.51215423
61 9.72885584
62 9.73686445
63 9.73686445
64 10.03494711
65 10.06065983
66 10.06065983
67 10.72811871
68 12.82370547
69 22.50851381
70 26.12648502
Total CPU time for UHF = 8.062 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 15.485 seconds
************************************************
| Configuration Interaction Singles |
************************************************
-------------------------------------------------------------
UCIS calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.210023 | 5.715020 |
| 2 | 0.396891 | 10.799954 |
| 3 | 0.434542 | 11.824481 |
| 4 | 0.521841 | 14.200012 |
| 5 | 0.535184 | 14.563086 |
| 6 | 0.535184 | 14.563086 |
| 7 | 0.573278 | 15.599692 |
| 8 | 0.659376 | 17.942526 |
| 9 | 0.659376 | 17.942526 |
| 10 | 0.680521 | 18.517931 |
| 11 | 0.826565 | 22.491967 |
| 12 | 0.864943 | 23.536303 |
| 13 | 0.864943 | 23.536303 |
| 14 | 0.889839 | 24.213755 |
| 15 | 0.909104 | 24.737990 |
| 16 | 0.909104 | 24.737990 |
| 17 | 1.188893 | 32.351429 |
| 18 | 1.198831 | 32.621846 |
| 19 | 1.227548 | 33.403277 |
| 20 | 1.297306 | 35.301501 |
-------------------------------------------------------------
---------------------------------------------------------------
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 -1.615169 2.608771 0.690265
3 -0.000000 0.000000 0.000003 0.000000 0.000000
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 -0.000000 -0.000000 -0.000000 0.000000 0.000000
8 -0.707776 1.111433 0.000000 1.736231 0.763219
9 1.111433 0.707776 -0.000000 1.736231 0.763219
10 0.000000 0.000000 0.625571 0.391340 0.177543
11 0.000000 0.000000 -0.000001 0.000000 0.000000
12 -0.000000 -0.000000 -0.000000 0.000000 0.000000
13 0.000000 -0.000000 -0.000000 0.000000 0.000000
14 -0.000000 -0.000000 -0.000000 0.000000 0.000000
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 -0.000000 0.000000 0.000000
19 -0.000000 0.000000 0.023115 0.000534 0.000437
20 0.000000 0.000000 0.000000 0.000000 0.000000
---------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: 5.715020 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.638434
1A -> 4A = 0.296312
1B -> 2B = -0.638434
1B -> 4B = 0.296312
-------------------------------------------------------------
Excitation n. 2: 10.799954 eV f = 0.6903 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 2A = -0.706567
1B -> 2B = 0.706567
-------------------------------------------------------------
Excitation n. 3: 11.824481 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 3A = -0.699095
1B -> 3B = -0.699095
-------------------------------------------------------------
Excitation n. 4: 14.200012 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 3A = 0.706881
1B -> 3B = -0.706881
-------------------------------------------------------------
Excitation n. 5: 14.563086 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.569326
1A -> 6A = -0.415149
1B -> 5B = -0.308799
1B -> 6B = 0.633343
-------------------------------------------------------------
Excitation n. 6: 14.563086 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 5A = -0.415149
1A -> 6A = 0.569326
1B -> 5B = -0.633343
1B -> 6B = -0.308799
-------------------------------------------------------------
Excitation n. 7: 15.599692 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 2A = -0.303481
1A -> 4A = -0.630214
1B -> 2B = -0.303481
1B -> 4B = -0.630214
-------------------------------------------------------------
Excitation n. 8: 17.942526 eV f = 0.7632 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.450029
1A -> 6A = 0.545309
1B -> 5B = 0.652925
1B -> 6B = 0.271250
-------------------------------------------------------------
Excitation n. 9: 17.942526 eV f = 0.7632 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 5A = -0.545309
1A -> 6A = -0.450029
1B -> 5B = 0.271250
1B -> 6B = -0.652925
-------------------------------------------------------------
Excitation n. 10: 18.517931 eV f = 0.1775 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 4A = -0.706357
1B -> 4B = 0.706357
-------------------------------------------------------------
Excitation n. 11: 22.491967 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 7A = -0.701386
1B -> 7B = -0.701386
-------------------------------------------------------------
Excitation n. 12: 23.536303 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = 0.680993
1A -> 9A = -0.185173
1B -> 8B = -0.705690
-------------------------------------------------------------
Excitation n. 13: 23.536303 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 8A = -0.185173
1A -> 9A = -0.680993
1B -> 9B = 0.705690
-------------------------------------------------------------
Excitation n. 14: 24.213755 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 7A = 0.705154
1B -> 7B = -0.705154
-------------------------------------------------------------
Excitation n. 15: 24.737990 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = 0.686726
1A -> 9A = -0.166963
1B -> 8B = 0.706266
-------------------------------------------------------------
Excitation n. 16: 24.737990 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 8A = -0.166963
1A -> 9A = -0.686726
1B -> 9B = -0.706266
-------------------------------------------------------------
Excitation n. 17: 32.351429 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 10A = 0.694375
1B -> 10B = -0.694375
-------------------------------------------------------------
Excitation n. 18: 32.621846 eV f = 0.0000 <S**2> = 2.0000
-------------------------------------------------------------
1A -> 11A = -0.699799
1B -> 11B = 0.699799
-------------------------------------------------------------
Excitation n. 19: 33.403277 eV f = 0.0004 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 10A = -0.705950
1B -> 10B = -0.705950
-------------------------------------------------------------
Excitation n. 20: 35.301501 eV f = 0.0000 <S**2> = 0.0000
-------------------------------------------------------------
1A -> 11A = -0.705151
1B -> 11B = -0.705151
Thomas-Reiche-Kuhn sum rule = 2.394684
Total CPU time for CIS = 0.006 seconds
Total CPU time for QuAcK = 24.705 seconds
Reference in New Issue Copy Permalink