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sfBSE/output/cbutadiene/cbutadiene_square.out

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cbutadiene results
2021-01-15 11:10:58 +01:00
2080 significant shell pairs computed in 0.005906 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 353.390773 seconds
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 8
----------------------
----------------------
Number of spin-up electron 15
Number of spin-down electron 13
Total number of electron 28
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 6.0000000000
Atom coordinates: 0.0000000000 0.0000000000 0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: 2.7193158945 0.0000000000 0.0000000000
Atom n. 3
Z = 6.0000000000
Atom coordinates: 2.7193158945 -2.7193158945 0.0000000000
Atom n. 4
Z = 6.0000000000
Atom coordinates: 0.0000000000 -2.7193158945 0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: -1.4337919032 1.4337919032 0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: 4.1531077977 1.4337919032 0.0000000000
Atom n. 7
Z = 1.0000000000
Atom coordinates: 4.1531077977 -4.1531077977 0.0000000000
Atom n. 8
Z = 1.0000000000
Atom coordinates: -1.4337919032 -4.1531077977 0.0000000000
------------------
Nuclear repulsion energy = 99.4930849190
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 2
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 3
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 4
number of shells 10
------------------
s-type shell with K = 10
Exponents Contraction
8236.0000000000 0.0005310000
1235.0000000000 0.0041080000
280.8000000000 0.0210870000
79.2700000000 0.0818530000
25.5900000000 0.2348170000
8.9970000000 0.4344010000
3.3190000000 0.3461290000
0.9059000000 0.0393780000
0.3643000000 -0.0089830000
0.1285000000 0.0023850000
s-type shell with K = 10
Exponents Contraction
8236.0000000000 -0.0001130000
1235.0000000000 -0.0008780000
280.8000000000 -0.0045400000
79.2700000000 -0.0181330000
25.5900000000 -0.0557600000
8.9970000000 -0.1268950000
3.3190000000 -0.1703520000
0.9059000000 0.1403820000
0.3643000000 0.5986840000
0.1285000000 0.3953890000
s-type shell with K = 1
Exponents Contraction
0.9059000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1285000000 1.0000000000
p-type shell with K = 5
Exponents Contraction
18.7100000000 0.0140310000
4.1330000000 0.0868660000
1.2000000000 0.2902160000
0.3827000000 0.5010080000
0.1209000000 0.3434060000
p-type shell with K = 1
Exponents Contraction
0.3827000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1209000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0970000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3180000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7610000000 1.0000000000
------------------
Atom n. 5
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 6
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 7
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Atom n. 8
number of shells 6
------------------
s-type shell with K = 5
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
0.3258000000 0.5039030000
0.1027000000 0.3834210000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
1.4070000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.3880000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
------------------
Number of shells 64
------------------
------------------
Number of basis functions 200
------------------
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 266.868 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -121.2550130713 | -29.1886514805 | 1.000000 |
| 2 | -125.8810921528 | -18.9586103142 | 0.543427 |
| 3 | -153.5182749386 | -22.3599430819 | 0.059945 |
| 4 | -153.6803486014 | -22.2451792274 | 0.026314 |
| 5 | -153.6989063370 | -22.2059708731 | 0.012947 |
| 6 | -153.7029168343 | -22.1742410600 | 0.006612 |
| 7 | -153.7043870900 | -22.1560107860 | 0.004484 |
| 8 | -153.7052558790 | -22.1309197049 | 0.002129 |
| 9 | -153.7054416719 | -22.1295215562 | 0.000594 |
| 10 | -153.7054765084 | -22.1290778110 | 0.000233 |
| 11 | -153.7054790585 | -22.1296920646 | 0.000108 |
| 12 | -153.7054798675 | -22.1295046743 | 0.000070 |
| 13 | -153.7054801761 | -22.1296659564 | 0.000038 |
| 14 | -153.7054802540 | -22.1295625530 | 0.000046 |
| 15 | -153.7054798475 | -22.1301902225 | 0.000120 |
| 16 | -153.7054802801 | -22.1297730331 | 0.000041 |
| 17 | -153.7054802831 | -22.1297172741 | 0.000031 |
| 18 | -153.7054802890 | -22.1297381950 | 0.000033 |
| 19 | -153.7054802647 | -22.1297837456 | 0.000045 |
| 20 | -153.7054802812 | -22.1297580146 | 0.000038 |
| 21 | -153.7054802988 | -22.1297322593 | 0.000029 |
| 22 | -153.7054803195 | -22.1296807829 | 0.000013 |
| 23 | -153.7054803240 | -22.1296392323 | 0.000020 |
| 24 | -153.7054803236 | -22.1296377510 | 0.000021 |
| 25 | -153.7054803245 | -22.1296410566 | 0.000020 |
| 26 | -153.7054803253 | -22.1296420403 | 0.000019 |
| 27 | -153.7054803261 | -22.1296430022 | 0.000019 |
| 28 | -153.7054803285 | -22.1297763047 | 0.000023 |
| 29 | -153.7054803399 | -22.1296611560 | 0.000009 |
| 30 | -153.7054803427 | -22.1296982788 | 0.000002 |
| 31 | -153.7054803429 | -22.1296975438 | 0.000001 |
| 32 | -153.7054803429 | -22.1296988250 | 0.000001 |
| 33 | -153.7054803430 | -22.1296971831 | 0.000001 |
| 34 | -153.7054803429 | -22.1296965048 | 0.000001 |
| 35 | -153.7054803429 | -22.1296948179 | 0.000002 |
| 36 | -153.7054803430 | -22.1297004386 | 0.000001 |
| 37 | -153.7054803430 | -22.1296999784 | 0.000001 |
| 38 | -153.7054803430 | -22.1296989641 | 0.000000 |
| 39 | -153.7054803430 | -22.1296987706 | 0.000000 |
| 40 | -153.7054803430 | -22.1296987886 | 0.000000 |
| 41 | -153.7054803430 | -22.1296987265 | 0.000000 |
| 42 | -153.7054803430 | -22.1296996619 | 0.000000 |
| 43 | -153.7054803430 | -22.1296996319 | 0.000000 |
| 44 | -153.7054803430 | -22.1296996573 | 0.000000 |
| 45 | -153.7054803430 | -22.1296996539 | 0.000000 |
| 46 | -153.7054803430 | -22.1296993034 | 0.000000 |
| 47 | -153.7054803430 | -22.1296992684 | 0.000000 |
| 48 | -153.7054803430 | -22.1296992637 | 0.000000 |
| 49 | -153.7054803430 | -22.1296992632 | 0.000000 |
| 50 | -153.7054803430 | -22.1296995220 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -403.2154316135 au
One-electron a energy: -211.4082336419 au
One-electron b energy: -191.8071979717 au
Kinetic energy: 153.5114110660 au
Kinetic a energy: 78.0258983381 au
Kinetic b energy: 75.4855127280 au
Potential energy: -556.7268426795 au
Potential a energy: -289.4341319799 au
Potential b energy: -267.2927106996 au
-------------------------------------------------
Two-electron energy: 150.0168663515 au
Two-electron aa energy: 36.7925566627 au
Two-electron ab energy: 85.7148178343 au
Two-electron bb energy: 27.5094918545 au
Hartree energy: 172.1465658734 au
Hartree aa energy: 48.2878910930 au
Hartree ab energy: 85.7148178343 au
Hartree bb energy: 38.1438569462 au
Exchange energy: -22.1296995220 au
Exchange a energy: -11.4953344303 au
Exchange b energy: -10.6343650916 au
-------------------------------------------------
Electronic energy: -253.1985652620 au
Nuclear repulsion: 99.4930849190 au
UHF energy: -153.7054803430 au
-------------------------------------------------
UHF HOMO a energy: -7.864100 eV
UHF LUMO a energy: 4.380452 eV
UHF HOMOa-LUMOa gap: 12.244552 eV
-------------------------------------------------
UHF HOMO b energy: -10.411576 eV
UHF LUMO b energy: 2.684547 eV
UHF HOMOb-LUMOb gap : 13.096122 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011584
<S**2> (exact) : 2.000000
<S**2> : 2.017409
-------------------------------------------------
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 -0.49870658 -0.00000002 0.70601421 -0.49974910 -0.01609268
2 0.00102857 0.00000000 -0.00024197 -0.00075841 0.41627258
3 -0.00306307 -0.00000000 0.00592013 -0.00520778 -0.00715547
4 0.00183731 0.00000000 -0.00780113 0.02504998 -0.09905387
5 -0.00092686 0.00082996 -0.00001233 0.00057455 0.12159769
6 0.00092686 0.00082996 0.00001233 -0.00057455 -0.12159769
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 0.00245698 -0.00116483 -0.00185504 0.00005724 -0.03332699
9 -0.00245698 -0.00116483 0.00185504 -0.00005724 0.03332699
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00042687 -0.00010696 -0.00147777 0.00554825 -0.03875915
12 -0.00042687 -0.00010696 0.00147777 -0.00554825 0.03875915
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 -0.00044950 0.00006889 0.00102680 -0.00076539 0.00590391
15 0.00021762 0.00000000 -0.00028362 0.00017155 -0.00414419
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00044950 -0.00006889 0.00102680 -0.00076539 0.00590391
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00038404 0.00000000 0.00103429 -0.00096504 -0.00381926
20 -0.00189497 -0.00018200 0.00688527 -0.00580351 0.00041324
21 0.00062742 0.00000000 -0.00362521 0.00184208 -0.00394262
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00189497 0.00018200 0.00688527 -0.00580351 0.00041324
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00139278 0.00000000 0.00351603 -0.00416558 -0.00399851
26 -0.00047976 0.00005885 0.00001923 0.00024095 0.00998277
27 0.00004276 0.00022723 0.00049721 -0.00042936 -0.00216335
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00004276 0.00022723 -0.00049721 0.00042936 0.00216335
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00026698 0.00012900 0.00003236 0.00003033 0.00168691
32 0.00047976 0.00005885 -0.00001923 -0.00024095 -0.00998277
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00026698 0.00012900 -0.00003236 -0.00003033 -0.00168691
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 -0.49881219 0.70601421 0.00000002 0.49964368 -0.01609268
37 0.00102843 -0.00024199 0.00000000 0.00075861 0.41627238
38 -0.00306417 0.00592012 0.00000000 0.00520713 -0.00715547
39 0.00184259 -0.00780112 -0.00000000 -0.02504958 -0.09905395
40 0.00092674 0.00001233 -0.00082996 0.00057475 -0.12159766
41 0.00092674 0.00001233 0.00082996 0.00057475 -0.12159766
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 -0.00245699 0.00185504 0.00116484 0.00005672 0.03332704
44 -0.00245699 0.00185504 -0.00116484 0.00005672 0.03332704
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.00042804 0.00147777 0.00010696 0.00554816 0.03875919
47 -0.00042804 0.00147777 -0.00010696 0.00554816 0.03875919
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 -0.00044967 0.00102680 0.00006889 0.00076530 0.00590391
50 -0.00021765 0.00028362 0.00000000 0.00017151 0.00414419
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00044967 0.00102680 -0.00006889 0.00076530 0.00590391
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00038424 0.00103429 0.00000000 0.00096496 -0.00381926
55 -0.00189619 0.00688526 -0.00018200 0.00580311 0.00041326
56 -0.00062780 0.00362521 0.00000000 0.00184195 0.00394267
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00189619 0.00688526 0.00018200 0.00580311 0.00041326
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00139366 0.00351604 0.00000000 0.00416529 -0.00399851
61 0.00047971 -0.00001923 -0.00005885 0.00024105 -0.00998278
62 0.00004267 0.00049721 0.00022723 0.00042937 -0.00216335
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00004267 0.00049721 -0.00022723 0.00042937 -0.00216335
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 0.00026697 -0.00003236 -0.00012900 0.00003038 -0.00168692
67 0.00047971 -0.00001923 0.00005885 0.00024105 -0.00998278
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00026697 -0.00003236 0.00012900 0.00003038 -0.00168692
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.49870658 0.00000002 -0.70601421 -0.49974910 -0.01609268
72 0.00102857 0.00000000 0.00024197 -0.00075841 0.41627258
73 -0.00306307 0.00000000 -0.00592013 -0.00520778 -0.00715547
74 0.00183731 -0.00000000 0.00780113 0.02504998 -0.09905387
75 0.00092686 0.00082996 -0.00001233 -0.00057455 -0.12159769
76 -0.00092686 0.00082996 0.00001233 0.00057455 0.12159769
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 -0.00245698 -0.00116483 -0.00185504 -0.00005724 0.03332699
79 0.00245698 -0.00116483 0.00185504 0.00005724 -0.03332699
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 -0.00042687 -0.00010696 -0.00147777 -0.00554825 0.03875915
82 0.00042687 -0.00010696 0.00147777 0.00554825 -0.03875915
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 -0.00044950 -0.00006889 -0.00102680 -0.00076539 0.00590391
85 0.00021762 0.00000000 0.00028362 0.00017155 -0.00414419
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.00044950 0.00006889 -0.00102680 -0.00076539 0.00590391
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 -0.00038404 0.00000000 -0.00103429 -0.00096504 -0.00381926
90 -0.00189497 0.00018200 -0.00688527 -0.00580351 0.00041324
91 0.00062742 0.00000000 0.00362521 0.00184208 -0.00394262
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196 197 198 199 200
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3 -0.00000000 3.19551650 -0.00003987 4.83795389 -3.96186659
4 -0.00000000 3.75044811 -0.00005839 7.08611119 -12.66667984
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8 14.28975711 6.62533298 4.80587936 0.16853428 3.72847872
9 14.28975712 -6.62533298 4.80588214 -0.16845507 -3.72847872
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26 -3.29000528 -1.16272205 -0.57371799 -0.09479977 -0.27273495
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31 -1.62800329 -0.79875424 -0.62099358 0.09247989 -0.25503102
32 -3.29000528 1.16272205 -0.57371955 0.09479031 0.27273495
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34 -1.62800329 0.79875424 -0.62099206 -0.09249012 0.25503102
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37 -0.00000000 -14.53681076 -27.78824783 -0.00022898 -27.97503999
38 0.00000000 3.19551649 4.83795390 0.00003987 3.96186657
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40 -4.70277425 1.61930284 -0.55892408 1.42446129 -1.00261811
41 4.70277425 1.61930284 -0.55890061 -1.42447050 -1.00261811
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44 -14.28975702 -6.62533234 -0.16853424 4.80587929 3.72847876
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47 -1.83388060 -0.94321550 -0.28563904 1.26436033 -1.07744619
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50 0.00000000 -0.29173211 -0.01021472 -0.00000008 0.15534886
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55 -4.37222129 -0.13255351 -3.23269890 2.61534121 -4.38476414
56 -0.00000000 -2.01886162 -4.24964788 -0.00003502 -7.02823857
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61 -3.29000525 1.16272188 0.09479031 0.57371954 -0.27273496
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66 -1.62800326 0.79875417 -0.09249012 0.62099205 -0.25503103
67 3.29000525 1.16272188 0.09479976 -0.57371797 -0.27273496
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69 1.62800326 0.79875417 -0.09247989 -0.62099357 -0.25503103
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73 -0.00000000 3.19551650 0.00003987 -4.83795389 -3.96186659
74 -0.00000000 3.75044812 0.00005839 -7.08611119 -12.66667984
75 4.70277431 1.61930304 -1.42447053 0.55890061 1.00261811
76 4.70277431 -1.61930304 -1.42446132 -0.55892408 -1.00261811
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 -14.28975711 -6.62533298 4.80587936 0.16853428 -3.72847872
79 -14.28975712 6.62533298 4.80588214 -0.16845507 3.72847872
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 -1.83388062 -0.94321570 1.26436034 0.28563906 1.07744620
82 -1.83388062 0.94321570 1.26436505 -0.28561822 -1.07744620
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84 -0.14403105 0.91215258 -0.19761401 -1.59984830 -1.66287637
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87 0.14403105 0.91215258 0.19764037 -1.59984504 -1.66287637
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.00000000 1.25438981 0.00001694 -2.05514695 -1.78569113
90 4.37222132 -0.13255342 -2.61539450 3.23265583 4.38476414
91 0.00000000 2.01886157 0.00003502 -4.24964792 -7.02823859
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -4.37222132 -0.13255342 2.61534122 3.23269893 4.38476414
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -0.00000000 1.26415690 0.00001321 -1.60331281 -1.24381534
96 3.29000528 1.16272205 -0.57371799 -0.09479977 0.27273495
97 1.38074525 -0.23845999 -0.62207299 -0.46037872 -0.14402894
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 1.38074525 0.23845999 -0.62208058 0.46036846 0.14402894
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 1.62800329 0.79875424 -0.62099358 0.09247989 0.25503102
102 3.29000528 -1.16272205 -0.57371955 0.09479031 -0.27273495
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 1.62800329 -0.79875424 -0.62099206 -0.09249012 -0.25503102
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.00000000 -4.25370913 8.09529865 0.00006671 -8.08406938
107 -0.00000000 -14.53681076 27.78824783 0.00022898 -27.97503999
108 0.00000000 3.19551649 -4.83795390 -0.00003987 3.96186657
109 0.00000000 3.75044794 -7.08611117 -0.00005839 12.66667982
110 4.70277425 -1.61930284 -0.55892408 1.42446129 1.00261811
111 -4.70277425 -1.61930284 -0.55890061 -1.42447050 1.00261811
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113 -14.28975702 6.62533234 -0.16845503 -4.80588207 -3.72847876
114 14.28975702 6.62533234 -0.16853424 4.80587929 -3.72847876
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -1.83388060 0.94321550 -0.28561820 -1.26436503 1.07744619
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118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.14403104 0.91215263 -1.59984506 -0.19764038 1.66287636
120 0.00000000 -0.29173211 0.01021472 0.00000008 0.15534886
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.14403104 0.91215263 -1.59984832 0.19761401 1.66287636
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.00000000 1.25438983 -2.05514696 -0.00001694 1.78569112
125 -4.37222129 -0.13255351 3.23269890 -2.61534121 -4.38476414
126 0.00000000 -2.01886162 4.24964788 0.00003502 -7.02823857
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 4.37222129 -0.13255351 3.23265580 2.61539448 -4.38476414
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.00000000 1.26415688 -1.60331282 -0.00001321 1.24381533
131 3.29000525 -1.16272188 0.09479031 0.57371954 0.27273496
132 -1.38074523 -0.23845994 -0.46036846 -0.62208057 0.14402894
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 1.38074523 -0.23845994 -0.46037871 0.62207298 0.14402894
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 1.62800326 -0.79875417 -0.09249012 0.62099205 0.25503103
137 -3.29000525 -1.16272188 0.09479976 -0.57371797 0.27273496
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -1.62800326 -0.79875417 -0.09247989 -0.62099357 0.25503103
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 0.00000000 0.47226154 0.00000237 -0.28816003 0.21707684
142 -0.00000000 6.93853433 -0.00009204 11.16919763 -10.29480525
143 -0.00000000 0.36557759 -0.00000559 0.67852553 -0.60075640
144 0.01501218 0.23162467 -0.04927617 0.13929591 0.07842656
145 0.01501218 -0.23162467 -0.04927387 -0.13929672 -0.07842656
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.50651669 2.54879659 0.39405779 3.31374803 -2.45158996
148 0.50651669 -2.54879659 0.39411240 -3.31374153 2.45158996
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.11548869 0.28923890 0.02155867 0.10772657 0.03406168
151 0.00000000 -0.45342887 0.00000320 -0.38815195 0.01785164
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 -0.11548869 0.28923890 -0.02156045 0.10772621 0.03406168
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.00000000 -0.05188702 0.00000153 -0.18600093 -0.01624811
156 -0.00000000 0.47226157 -0.28816004 -0.00000237 -0.21707684
157 0.00000000 6.93853417 11.16919756 0.00009204 10.29480519
158 0.00000000 0.36557753 0.67852552 0.00000559 0.60075640
159 0.01501218 -0.23162467 -0.13929672 0.04927387 0.07842657
160 -0.01501218 -0.23162467 -0.13929591 -0.04927617 0.07842657
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.50651668 -2.54879654 -3.31374151 -0.39411240 -2.45158994
163 -0.50651668 -2.54879654 -3.31374800 0.39405778 -2.45158994
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.11548869 0.28923890 0.10772621 0.02156045 -0.03406168
166 0.00000000 0.45342886 0.38815195 0.00000320 0.01785163
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 0.11548869 0.28923890 0.10772656 -0.02155867 -0.03406168
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 0.00000000 -0.05188701 -0.18600093 -0.00000153 0.01624811
171 0.00000000 0.47226154 -0.00000237 0.28816003 0.21707684
172 -0.00000000 6.93853433 0.00009204 -11.16919763 -10.29480525
173 -0.00000000 0.36557759 0.00000559 -0.67852553 -0.60075640
174 -0.01501218 -0.23162467 -0.04927617 0.13929591 -0.07842656
175 -0.01501218 0.23162467 -0.04927387 -0.13929672 0.07842656
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.50651669 -2.54879659 0.39405779 3.31374803 2.45158996
178 -0.50651669 2.54879659 0.39411240 -3.31374153 -2.45158996
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.11548869 0.28923890 -0.02155867 -0.10772657 0.03406168
181 0.00000000 -0.45342887 -0.00000320 0.38815195 0.01785164
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 -0.11548869 0.28923890 0.02156045 -0.10772621 0.03406168
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.00000000 -0.05188702 -0.00000153 0.18600093 -0.01624811
186 -0.00000000 0.47226157 0.28816004 0.00000237 -0.21707684
187 0.00000000 6.93853417 -11.16919756 -0.00009204 10.29480519
188 0.00000000 0.36557753 -0.67852552 -0.00000559 0.60075640
189 -0.01501218 0.23162467 -0.13929672 0.04927387 -0.07842657
190 0.01501218 0.23162467 -0.13929591 -0.04927617 -0.07842657
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 -0.50651668 2.54879654 -3.31374151 -0.39411240 2.45158994
193 0.50651668 2.54879654 -3.31374800 0.39405778 2.45158994
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 -0.11548869 0.28923890 -0.10772621 -0.02156045 -0.03406168
196 0.00000000 0.45342886 -0.38815195 -0.00000320 0.01785163
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 0.11548869 0.28923890 -0.10772656 0.02155867 -0.03406168
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.00000000 -0.05188701 0.18600093 0.00000153 0.01624811
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49893394 0.00000002 -0.70641440 -0.49994158 0.01797792
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121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.14409688 -0.91141361 1.59951632 -0.19765606 1.66282795
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.00000000 -1.25415493 2.05520877 0.00000925 1.78565232
125 4.37177866 0.13234346 -3.23140623 2.61534110 -4.38481841
126 0.00000000 2.01831770 -4.24843747 -0.00001912 -7.02837373
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -4.37177867 0.13234346 -3.23138268 -2.61537019 -4.38481841
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -0.00000000 -1.26346678 1.60310081 0.00000722 1.24371610
131 -3.28995349 1.16241982 -0.09493860 -0.57376079 0.27274899
132 1.38091149 0.23828916 0.46033449 0.62207362 0.14404658
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -1.38091149 0.23828916 0.46034009 -0.62206948 0.14404658
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -1.62810349 0.79859883 0.09242817 -0.62102648 0.25500317
137 3.28995349 1.16241982 -0.09494377 0.57375994 0.27274899
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 1.62810349 0.79859883 0.09242258 0.62102732 0.25500317
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -0.00000000 -0.47339903 -0.00000129 0.28721484 0.21682742
142 0.00000000 -6.93521667 0.00005026 -11.16515086 -10.29459830
143 0.00000000 -0.36508068 0.00000305 -0.67809175 -0.60066946
144 -0.01499229 -0.23171542 0.04925722 -0.13937494 0.07840028
145 -0.01499229 0.23171542 0.04925597 0.13937538 -0.07840028
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -0.50628711 -2.54782674 -0.39406985 -3.31268145 -2.45156022
148 -0.50628711 2.54782674 -0.39409967 3.31267790 2.45156022
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 -0.11535980 -0.28927625 -0.02156903 -0.10778256 0.03402793
151 0.00000000 0.45320703 -0.00000175 0.38801579 0.01785100
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.11535980 -0.28927625 0.02157000 -0.10778237 0.03402793
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.00000000 0.05169762 -0.00000084 0.18584405 -0.01627479
156 0.00000000 -0.47339906 0.28721486 0.00000129 -0.21682742
157 -0.00000000 -6.93521649 -11.16515079 -0.00005026 10.29459823
158 -0.00000000 -0.36508061 -0.67809175 -0.00000305 0.60066945
159 -0.01499229 0.23171542 0.13937538 -0.04925597 0.07840028
160 0.01499229 0.23171542 0.13937494 0.04925722 0.07840028
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 -0.50628710 2.54782668 3.31267788 0.39409967 -2.45156020
163 0.50628710 2.54782668 3.31268143 -0.39406985 -2.45156020
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 0.11535979 -0.28927625 -0.10778237 -0.02157000 -0.03402794
166 0.00000000 -0.45320701 -0.38801579 -0.00000175 0.01785100
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.11535979 -0.28927625 -0.10778256 0.02156903 -0.03402794
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 0.00000000 0.05169761 0.18584405 0.00000084 0.01627479
171 -0.00000000 -0.47339903 0.00000129 -0.28721484 0.21682742
172 0.00000000 -6.93521667 -0.00005026 11.16515086 -10.29459830
173 0.00000000 -0.36508068 -0.00000305 0.67809175 -0.60066946
174 0.01499229 0.23171542 0.04925722 -0.13937494 -0.07840028
175 0.01499229 -0.23171542 0.04925597 0.13937538 0.07840028
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 0.50628711 2.54782674 -0.39406985 -3.31268145 2.45156022
178 0.50628711 -2.54782674 -0.39409967 3.31267790 -2.45156022
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 -0.11535980 -0.28927625 0.02156903 0.10778256 0.03402793
181 0.00000000 0.45320703 0.00000175 -0.38801579 0.01785100
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.11535980 -0.28927625 -0.02157000 0.10778237 0.03402793
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.00000000 0.05169762 0.00000084 -0.18584405 -0.01627479
186 0.00000000 -0.47339906 -0.28721486 -0.00000129 -0.21682742
187 -0.00000000 -6.93521649 11.16515079 0.00005026 10.29459823
188 -0.00000000 -0.36508061 0.67809175 0.00000305 0.60066945
189 0.01499229 -0.23171542 0.13937538 -0.04925597 -0.07840028
190 -0.01499229 -0.23171542 0.13937494 0.04925722 -0.07840028
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 0.50628710 -2.54782668 3.31267788 0.39409967 2.45156020
193 -0.50628710 -2.54782668 3.31268143 -0.39406985 2.45156020
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 0.11535979 -0.28927625 0.10778237 0.02157000 -0.03402794
196 0.00000000 -0.45320701 0.38801579 0.00000175 0.01785100
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 -0.11535979 -0.28927625 0.10778256 -0.02156903 -0.03402794
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.00000000 0.05169761 -0.18584405 -0.00000084 0.01627479
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.24648146
2 -11.24556203
3 -11.24556162
4 -11.24454855
5 -1.18965082
6 -0.89547756
7 -0.89547748
8 -0.71570143
9 -0.70574080
10 -0.56448783
11 -0.55030007
12 -0.51565683
13 -0.51565677
14 -0.28900057
15 -0.28900036
16 0.16097863
17 0.16940460
18 0.17380335
19 0.17380336
20 0.17997370
21 0.29591398
22 0.29709298
23 0.29709302
24 0.36624159
25 0.38163543
26 0.42579128
27 0.45949072
28 0.45949076
29 0.47048904
30 0.47048911
31 0.48750974
32 0.51108239
33 0.56080671
34 0.58177517
35 0.59448235
36 0.59448239
37 0.60538818
38 0.64532447
39 0.64532448
40 0.71879102
41 0.72513181
42 0.75949137
43 0.84689356
44 0.84689358
45 0.89125489
46 0.89125496
47 0.93580134
48 1.04565756
49 1.07168312
50 1.08547502
51 1.09785933
52 1.16343818
53 1.16343821
54 1.17152241
55 1.19756793
56 1.19756793
57 1.20223257
58 1.27410616
59 1.27410619
60 1.35076757
61 1.35274498
62 1.35274499
63 1.38038886
64 1.45858202
65 1.49845678
66 1.50581561
67 1.51742245
68 1.51742249
69 1.52890139
70 1.52890145
71 1.61121248
72 1.64627329
73 1.79965158
74 1.80286364
75 1.82748968
76 1.85959691
77 1.89377397
78 1.89377398
79 2.07942260
80 2.07942269
81 2.08722991
82 2.24364027
83 2.39491274
84 2.39491278
85 2.62755443
86 2.64488922
87 2.66264210
88 2.66367559
89 2.68389896
90 2.68389902
91 2.69521107
92 2.75168423
93 2.79886847
94 2.84584762
95 2.84584763
96 2.92765176
97 2.92765177
98 3.03796748
99 3.03796751
100 3.05268630
101 3.10596871
102 3.17779054
103 3.20506961
104 3.20820566
105 3.20820567
106 3.23095681
107 3.30131017
108 3.30131024
109 3.32052405
110 3.37343602
111 3.38696986
112 3.38696991
113 3.42063783
114 3.44303564
115 3.44303568
116 3.45803891
117 3.46017368
118 3.48276466
119 3.48276469
120 3.54710838
121 3.61017735
122 3.62024949
123 3.68242728
124 3.68242735
125 3.80466655
126 3.80788706
127 3.80788709
128 3.83836752
129 3.84022020
130 3.87808096
131 3.87808097
132 3.88102072
133 3.91275882
134 3.91275882
135 3.91973258
136 3.92643046
137 4.07663919
138 4.08106795
139 4.08106797
140 4.13735698
141 4.16454038
142 4.16454046
143 4.16783070
144 4.23950066
145 4.23950068
146 4.28138022
147 4.28567182
148 4.31405674
149 4.32924513
150 4.32924520
151 4.49960572
152 4.56381557
153 4.64917384
154 4.65866349
155 4.65866353
156 4.68914416
157 4.68914417
158 4.76752121
159 4.77482595
160 4.98216118
161 5.01399348
162 5.01399351
163 5.02289060
164 5.11929291
165 5.15396368
166 5.17339196
167 5.17339203
168 5.27283071
169 5.28885594
170 5.36336853
171 5.43810191
172 5.43810203
173 5.47293002
174 5.48267193
175 5.48267199
176 5.55864716
177 5.60527506
178 6.06651281
179 6.06651285
180 6.08162218
181 6.11850680
182 6.59647947
183 6.68702141
184 6.70418046
185 6.70418049
186 7.29315470
187 7.29315480
188 8.00699527
189 8.20723555
190 8.39598556
191 8.39598558
192 8.69089839
193 8.69089859
194 8.92014047
195 9.90180475
196 9.99245386
197 11.97849680
198 17.61138438
199 17.61138456
200 30.83244583
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23580172
2 -11.23484097
3 -11.23484036
4 -11.23397009
5 -1.14252853
6 -0.84187544
7 -0.84187517
8 -0.69314587
9 -0.68839923
10 -0.53350410
11 -0.50499919
12 -0.50499912
13 -0.38261835
14 0.09865527
15 0.09865556
16 0.16429083
17 0.17850352
18 0.17850355
19 0.18438819
20 0.30111609
21 0.30465202
22 0.30465205
23 0.30924617
24 0.37079060
25 0.41254106
26 0.43007911
27 0.49806545
28 0.49806548
29 0.50898634
30 0.51264223
31 0.51832631
32 0.51832650
33 0.59203232
34 0.61016477
35 0.61016479
36 0.61998459
37 0.63616334
38 0.65460552
39 0.65460559
40 0.72882569
41 0.76153860
42 0.82587548
43 0.85249856
44 0.85249858
45 0.91875876
46 0.91875878
47 0.95184706
48 1.06687076
49 1.08521318
50 1.10031903
51 1.10140665
52 1.17208627
53 1.17208627
54 1.18484619
55 1.21852253
56 1.23219760
57 1.23219763
58 1.28148656
59 1.28148659
60 1.35452701
61 1.37109786
62 1.37109792
63 1.38245633
64 1.48320670
65 1.50977149
66 1.51236091
67 1.53488724
68 1.53488738
69 1.54262594
70 1.54262603
71 1.62656811
72 1.67812851
73 1.80570856
74 1.80692510
75 1.83478531
76 1.90128062
77 1.90649149
78 1.90649149
79 2.09320648
80 2.12269945
81 2.12269970
82 2.26871683
83 2.40208512
84 2.40208514
85 2.63646171
86 2.65473309
87 2.69374671
88 2.69388548
89 2.69983227
90 2.69983242
91 2.73195580
92 2.76942765
93 2.81025760
94 2.85557498
95 2.85557504
96 2.95367103
97 2.95367105
98 3.05053302
99 3.05053307
100 3.07080127
101 3.10863090
102 3.18213036
103 3.22537119
104 3.22537121
105 3.22551118
106 3.25418510
107 3.32375057
108 3.32375065
109 3.34376419
110 3.39121476
111 3.40841334
112 3.40841355
113 3.44459084
114 3.46394562
115 3.46400683
116 3.46400692
117 3.49129063
118 3.49994098
119 3.49994109
120 3.55148638
121 3.62011007
122 3.64319970
123 3.68773844
124 3.68773856
125 3.80863605
126 3.81644008
127 3.81644011
128 3.84315630
129 3.86336004
130 3.88568759
131 3.89750229
132 3.89750231
133 3.91700543
134 3.91700546
135 3.93304221
136 3.94192045
137 4.08349539
138 4.08349550
139 4.09013946
140 4.13773516
141 4.16870572
142 4.17890893
143 4.17890906
144 4.24644693
145 4.24644696
146 4.28562135
147 4.29488551
148 4.31673497
149 4.33670989
150 4.33670995
151 4.50543419
152 4.58129286
153 4.65245962
154 4.65921274
155 4.65921277
156 4.70595786
157 4.70595789
158 4.76858116
159 4.77764106
160 4.99972157
161 5.02229292
162 5.02229294
163 5.03376145
164 5.12843912
165 5.15818076
166 5.17352710
167 5.17352715
168 5.27577418
169 5.29914575
170 5.37493976
171 5.44791578
172 5.44791594
173 5.48394217
174 5.48592494
175 5.48592501
176 5.56404688
177 5.60719135
178 6.07010407
179 6.07010410
180 6.09111372
181 6.12110287
182 6.59987435
183 6.68946044
184 6.71073549
185 6.71073553
186 7.29629444
187 7.29629458
188 8.01646937
189 8.21109321
190 8.40010619
191 8.40010621
192 8.70000091
193 8.70000122
194 8.92988067
195 9.90567665
196 9.99559190
197 11.98367084
198 17.61645528
199 17.61645550
200 30.83601129
Total CPU time for UHF = 265.759 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 7199.622 seconds
************************************************
| One-shot G0W0 calculation |
| *** Unrestricted version *** |
************************************************
Tamm-Dancoff approximation activated!
-------------------------------------------------------------
RPA@UHF calculation: spin-conserved manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.451217 | 12.278241 |
| 2 | 0.451217 | 12.278247 |
| 3 | 0.463300 | 12.607033 |
| 4 | 0.463663 | 12.616907 |
| 5 | 0.465262 | 12.660434 |
| 6 | 0.465472 | 12.666125 |
| 7 | 0.470461 | 12.801886 |
| 8 | 0.470461 | 12.801892 |
| 9 | 0.471240 | 12.823096 |
| 10 | 0.471240 | 12.823103 |
| 11 | 0.546015 | 14.857835 |
| 12 | 0.546016 | 14.857839 |
| 13 | 0.547968 | 14.910970 |
| 14 | 0.562000 | 15.292798 |
| 15 | 0.562000 | 15.292799 |
| 16 | 0.567768 | 15.449761 |
| 17 | 0.587631 | 15.990246 |
| 18 | 0.588794 | 16.021899 |
| 19 | 0.589596 | 16.043732 |
| 20 | 0.589860 | 16.050906 |
-------------------------------------------------------------
*** Quasiparticle energies obtained by linearization ***
--------------------------------------------------------------------------------------------------------------------------------
Unrestricted one-shot G0W0 calculation (eV)
--------------------------------------------------------------------------------------------------------------------------------
| | e_HF | Sig_c | Z | e_QP |
| #| up dw | up dw | up dw | up dw |
--------------------------------------------------------------------------------------------------------------------------------
| 1| -306.032348 -305.741738| 11.753047 11.747373| 0.755627 0.705505| -297.151427 -297.453903|
| 2| -306.007329 -305.715594| 11.693342 11.671430| 0.797912 0.809354| -296.677076 -296.269273|
| 3| -306.007318 -305.715578| 11.693340 11.671428| 0.797911 0.809354| -296.677075 -296.269260|
| 4| -305.979751 -305.691897| 11.753398 11.710459| 0.778476 0.737973| -296.830016 -297.049890|
| 5| -32.372048 -31.089785| 4.694489 3.901208| 0.152143 0.590813| -31.657816 -28.784901|
| 6| -24.367185 -22.908598| 2.783022 1.946304| 0.518601 0.813506| -22.923907 -21.325268|
| 7| -24.367183 -22.908590| 2.783027 1.946301| 0.518593 0.813507| -22.923925 -21.325261|
| 8| -19.475228 -18.861460| 1.285659 0.998598| 0.883681 0.904079| -18.339114 -17.958648|
| 9| -19.204185 -18.732297| 1.110367 0.981054| 0.897270 0.905981| -18.207886 -17.843481|
| 10| -15.360496 -14.517386| 1.714926 0.630905| 0.848013 0.920275| -13.906217 -13.936780|
| 11| -14.974428 -13.741728| 0.670915 0.458507| 0.919829 0.926171| -14.357300 -13.317072|
| 12| -14.031737 -13.741726| 0.489959 0.458507| 0.925909 0.926171| -13.578080 -13.317071|
| 13| -14.031735 -10.411576| 0.489959 -1.021691| 0.925909 0.938420| -13.578078 -11.370350|
| 14| -7.864106 2.684547| -0.015118 -1.927727| 0.933194 0.942851| -7.878214 0.866988|
| 15| -7.864100 2.684555| -0.015120 -1.927727| 0.933194 0.942851| -7.878210 0.866996|
| 16| 4.380452 4.470581| -0.619152 -0.624533| 0.978899 0.979025| 3.774364 3.859147|
| 17| 4.609734 4.857328| -0.996636 -0.598385| 0.945951 0.979555| 3.666966 4.271178|
| 18| 4.729430 4.857329| -0.600371 -0.598385| 0.979048 0.979555| 4.141638 4.271178|
| 19| 4.729430 5.017458| -0.600371 -0.532699| 0.979048 0.981590| 4.141639 4.494566|
| 20| 4.897334 8.193786| -0.532767 -2.167840| 0.981011 0.923248| 4.374684 6.192331|
| 21| 8.052229 8.290004| -1.102695 -0.965413| 0.966523 0.970990| 6.986450 7.352597|
| 22| 8.084312 8.290005| -0.960744 -0.965414| 0.970612 0.970990| 7.151802 7.352598|
| 23| 8.084313 8.415017| -0.960744 -1.133895| 0.970612 0.965208| 7.151803 7.320573|
| 24| 9.965941 10.089726| -1.020310 -1.023324| 0.966474 0.966127| 8.979839 9.101065|
| 25| 10.384829 11.225814| -1.217490 -1.483147| 0.961253 0.956470| 9.214514 9.807229|
| 26| 11.586371 11.703049| -1.224141 -1.184435| 0.961026 0.962553| 10.409940 10.562967|
| 27| 12.503379 13.553051| -1.214907 -1.501907| 0.958068 0.946022| 11.339417 12.132214|
| 28| 12.503380 13.553052| -1.214908 -1.501906| 0.958068 0.946022| 11.339416 12.132216|
| 29| 12.802659 13.850224| -1.327971 -1.509662| 0.953439 0.956766| 11.536520 12.405830|
| 30| 12.802661 13.949706| -1.327970 -1.807918| 0.953439 0.935786| 11.536522 12.257880|
| 31| 13.265816 14.104377| -1.682726 -2.173119| 0.945080 0.933312| 11.675504 12.076179|
| 32| 13.907260 14.104382| -1.563074 -2.173120| 0.956511 0.933312| 12.412164 12.076183|
| 33| 15.260328 16.110020| -1.649506 -1.420298| 0.939130 0.935523| 13.711226 14.781299|
| 34| 15.830909 16.603429| -1.357826 -2.048687| 0.948387 0.905522| 14.543164 14.748298|
| 35| 16.176689 16.603430| -1.854015 -2.048687| 0.920657 0.905522| 14.469776 14.748299|
| 36| 16.176690 16.870640| -1.854015 -1.258115| 0.920657 0.936160| 14.469777 15.692842|
| 37| 16.473452 17.310886| -1.111865 -6.476818| 0.950167 0.075545| 15.416994 16.821593|
| 38| 17.560173 17.812723| -2.104555 -2.203865| 0.882761 0.892489| 15.702355 15.845798|
| 39| 17.560174 17.812725| -2.104557 -2.203864| 0.882760 0.892488| 15.702354 15.845803|
| 40| 19.559300 19.832357| -2.920117 -2.498574| 0.623084 0.351889| 17.739821 18.953135|
| 41| 19.731842 20.722521| -1.970413 -2.172625| 0.926787 0.835263| 17.905688 18.907808|
| 42| 20.666813 22.473216| -1.714844 -2.238914| 0.878484 0.819563| 19.160350 20.638286|
| 43| 23.045147 23.197667| -1.534547 -1.678587| 0.752155 0.675803| 21.890931 22.063274|
| 44| 23.045148 23.197668| -1.534547 -1.678587| 0.752154 0.675801| 21.890933 22.063278|
| 45| 24.252281 25.000699| -1.837923 -1.925490| 0.508298 0.663439| 23.318069 23.723255|
| 46| 24.252283 25.000700| -1.837925 -1.925489| 0.508300 0.663438| 23.318065 23.723256|
| 47| 25.464452 25.901078| -1.896121 -1.845036| 0.797629 0.816911| 23.952051 24.393847|
| 48| 28.453792 29.031032| -3.063560 -3.579903| 0.602712 0.618542| 26.607347 26.816713|
| 49| 29.161983 29.530155| -1.900376 -2.283171| 0.477158 0.526208| 28.255205 28.328732|
| 50| 29.537280 29.941206| -2.198283 -2.035576| 0.640198 0.696989| 28.129943 28.522431|
| 51| 29.874274 29.970802| -2.113532 -2.041735| 0.699257 0.480814| 28.396372 28.989108|
| 52| 31.658765 31.894092| -1.435034 -1.081958| 0.336893 0.182361| 31.175313 31.696785|
| 53| 31.658766 31.894092| -1.435036 -1.081949| 0.336896 0.182358| 31.175308 31.696790|
| 54| 31.878748 32.241307| -2.271019 -2.317079| 0.610252 0.465312| 30.492856 31.163141|
| 55| 32.587483 33.157687| -2.895200 -2.332164| 0.311539 0.436067| 31.685514 32.140707|
| 56| 32.587483 33.529804| -2.895193 -3.258765| 0.311541 0.336859| 31.685513 32.432059|
| 57| 32.714415 33.529805| -2.194671 -3.258766| 0.394695 0.336860| 31.848189 32.432058|
| 58| 34.670195 34.871025| -2.545283 -2.466282| 0.304314 0.238645| 33.895630 34.282459|
| 59| 34.670195 34.871026| -2.545288 -2.466280| 0.304317 0.238642| 33.895622 34.282468|
| 60| 36.756258 36.858557| -2.385045 -2.415388| 0.285089 0.264430| 36.076309 36.219856|
| 61| 36.810066 37.309473| -3.082196 -3.357119| 0.389576 0.388097| 35.609315 36.006587|
| 62| 36.810066 37.309475| -3.082197 -3.357119| 0.389577 0.388095| 35.609312 36.006592|
| 63| 37.562294 37.618553| -3.362819 -3.317786| 0.381754 0.379628| 36.278524 36.359028|
| 64| 39.690038 40.360110| -1.175030 -1.246356| 0.127745 0.159957| 39.539934 40.160746|
| 65| 40.775086 41.082975| -3.662435 -3.436761| 0.170785 0.185694| 40.149597 40.444790|
| 66| 40.975330 41.153436| -3.497780 -3.224308| 0.241080 0.228757| 40.132083 40.415855|
| 67| 41.291168 41.766409| -2.388952 -3.274610| 0.482964 0.198485| 40.137390 41.116448|
| 68| 41.291169 41.766413| -2.388952 -3.274615| 0.482964 0.198486| 40.137391 41.116449|
| 69| 41.603526 41.976990| -3.005429 -2.622321| 0.198580 0.356395| 41.006707 41.042408|
| 70| 41.603527 41.976992| -3.005426 -2.622321| 0.198579 0.356395| 41.006714 41.042410|
| 71| 43.843325 44.261173| -3.093602 -3.301780| 0.376618 0.330262| 42.678219 43.170722|
| 72| 44.797378 45.664203| -2.716750 -2.925752| 0.282645 0.209522| 44.029501 45.051195|
| 73| 48.971014 49.135833| -3.175826 -3.375142| 0.241873 0.150811| 48.202867 48.626826|
| 74| 49.058418 49.168936| -2.278477 -2.491450| 0.227158 0.271918| 48.540844 48.491467|
| 75| 49.728527 49.927051| -4.330133 -4.302262| 0.129001 0.126587| 49.169937 49.382443|
| 76| 50.602209 51.736481| -3.073179 -4.264643| 0.074982 0.152945| 50.371776 51.084223|
| 77| 51.532215 51.878276| -4.906984 -1.329340| 0.072946 0.073845| 51.174270 51.780111|
| 78| 51.532215 51.878276| -4.907000 -1.329357| 0.072945 0.073845| 51.174274 51.780109|
| 79| 56.583971 56.959049| -3.744978 -3.075089| 0.161053 0.133319| 55.980833 56.549082|
| 80| 56.583973 57.761594| -3.744982 -4.585189| 0.161053 0.149069| 55.980835 57.078084|
| 81| 56.796419 57.761601| -2.348634 -4.585203| 0.111382 0.149069| 56.534824 57.078091|
| 82| 61.052562 61.734929| -4.731267 -4.870870| 0.095716 0.090634| 60.599704 61.293463|
| 83| 65.168895 65.364066| -3.453322 -4.240785| 0.112966 0.079016| 64.778787 65.028974|
| 84| 65.168896 65.364066| -3.453319 -4.240784| 0.112966 0.079016| 64.778788 65.028974|
| 85| 71.499398 71.741777| -3.164018 -3.368808| 0.075215 0.080454| 71.261416 71.470744|
| 86| 71.971102 72.238967| -1.981250 -1.778324| 0.135089 0.120702| 71.703457 72.024320|
| 87| 72.454182 73.300582| -3.471563 -2.499180| 0.140265 0.116225| 71.967244 73.010113|
| 88| 72.482305 73.304358| -2.438410 -1.403347| 0.076280 0.099799| 72.296304 73.164306|
| 89| 73.032611 73.466178| -4.199631 -3.137054| 0.082074 0.088885| 72.687929 73.187340|
| 90| 73.032612 73.466182| -4.199635 -3.137041| 0.082074 0.088886| 72.687930 73.187344|
| 91| 73.340429 74.340304| -2.455296 -2.508000| 0.085756 0.089879| 73.129874 74.114888|
| 92| 74.877142 75.359965| -1.946852 -1.683990| 0.107441 0.099988| 74.667970 75.191587|
| 93| 76.161090 76.471004| -4.731096 -3.027826| 0.068284 0.061576| 75.838032 76.284563|
| 94| 77.439458 77.704153| -2.531589 -2.339754| 0.124190 0.101441| 77.125061 77.466805|
| 95| 77.439458 77.704155| -2.531587 -2.339765| 0.124190 0.101441| 77.125061 77.466806|
| 96| 79.665462 80.373483| -2.785833 -2.545400| 0.107293 0.102871| 79.366563 80.111634|
| 97| 79.665462 80.373483| -2.785825 -2.545386| 0.107293 0.102873| 79.366564 80.111631|
| 98| 82.667306 83.009232| -3.566306 -3.556189| 0.086841 0.084927| 82.357606 82.707214|
| 99| 82.667307 83.009233| -3.566310 -3.556186| 0.086840 0.084927| 82.357607 82.707216|
|100| 83.067825 83.560759| -0.679602 -1.974769| 0.087954 0.108607| 83.008052 83.346286|
|101| 84.517713 84.590155| -4.297891 -3.803133| 0.106778 0.161347| 84.058791 83.976531|
|102| 86.472085 86.590178| -1.682931 -5.192510| 0.054923 0.053854| 86.379654 86.310542|
|103| 87.214386 87.766820| -3.149285 -3.618646| 0.062840 0.096051| 87.016485 87.419246|
|104| 87.299723 87.766821| -3.178297 -3.618645| 0.102310 0.096051| 86.974550 87.419247|
|105| 87.299723 87.770630| -3.178300 -5.099914| 0.102310 0.052089| 86.974550 87.504978|
|106| 87.918813 88.550887| -2.361619 -3.460209| 0.135471 0.187042| 87.598881 87.903684|
|107| 89.833226 90.443860| -2.414495 -2.214038| 0.091251 0.117189| 89.612900 90.184399|
|108| 89.833227 90.443862| -2.414490 -2.214030| 0.091251 0.117188| 89.612903 90.184405|
|109| 90.356062 90.988458| -2.606696 -2.430979| 0.214558 0.181789| 89.796774 90.546533|
|110| 91.795870 92.279654| -2.027120 -3.120872| 0.150840 0.152876| 91.490099 91.802547|
|111| 92.164144 92.747651| -2.385263 -2.744604| 0.162818 0.201042| 91.775780 92.195870|
|112| 92.164146 92.747657| -2.385264 -2.744611| 0.162818 0.201042| 91.775781 92.195875|
|113| 93.080297 93.732091| -3.552831 -3.901759| 0.123882 0.127228| 92.640164 93.235679|
|114| 93.689772 94.258761| -3.188781 -2.956718| 0.097954 0.082581| 93.377418 94.014593|
|115| 93.689773 94.260427| -3.188784 -3.928335| 0.097954 0.079874| 93.377418 93.946657|
|116| 94.098032 94.260430| -2.339826 -3.928343| 0.077610 0.079874| 93.916437 93.946659|
|117| 94.156122 95.002857| -4.527101 -4.778612| 0.093054 0.084434| 93.734859 94.599381|
|118| 94.770854 95.238245| -2.870810 -2.526111| 0.167721 0.147291| 94.289358 94.866171|
|119| 94.770855 95.238248| -2.870808 -2.526101| 0.167721 0.147290| 94.289358 94.866178|
|120| 96.521736 96.640867| -2.117039 -2.417721| 0.147600 0.157242| 96.209262 96.260699|
|121| 98.237929 98.508213| -2.272819 -1.454333| 0.062592 0.095075| 98.095669 98.369943|
|122| 98.512006 99.136513| -1.229454 -2.701220| 0.094057 0.119265| 98.396368 98.814352|
|123| 100.203950 100.348474| -3.229391 -3.285127| 0.119645 0.116757| 99.817571 99.964914|
|124| 100.203952 100.348477| -3.229392 -3.285109| 0.119644 0.116757| 99.817575 99.964917|
|125| 103.530250 103.638266| -2.170298 -2.750550| 0.236632 0.252389| 103.016689 102.944057|
|126| 103.617885 103.850624| -2.697729 -2.654637| 0.141983 0.138088| 103.234852 103.484052|
|127| 103.617885 103.850625| -2.697727 -2.654639| 0.141983 0.138088| 103.234853 103.484052|
|128| 104.447300 104.577610| -2.926368 -4.003606| 0.094946 0.083820| 104.169452 104.242029|
|129| 104.497714 105.127382| -4.287529 -3.578811| 0.091673 0.078756| 104.104665 104.845528|
|130| 105.527958 105.734945| -3.531563 -3.344153| 0.111167 0.127807| 105.135365 105.307540|
|131| 105.527958 106.056439| -3.531568 -3.568269| 0.111168 0.082696| 105.135360 105.761356|
|132| 105.607953 106.056440| -3.439702 -3.568278| 0.112110 0.082697| 105.222329 105.761356|
|133| 106.471591 106.587147| -3.405157 -3.057082| 0.119109 0.101908| 106.066005 106.275606|
|134| 106.471591 106.587148| -3.405157 -3.057078| 0.119109 0.101908| 106.066005 106.275609|
|135| 106.661356 107.023530| -6.576138 -5.299722| 0.054603 0.094268| 106.302276 106.523934|
|136| 106.843615 107.265119| -4.838075 -5.215505| 0.089379 0.065702| 106.411192 106.922449|
|137| 110.931003 111.117569| -2.368692 -3.572329| 0.119200 0.091677| 110.648654 110.790070|
|138| 111.051515 111.117572| -2.826087 -3.572285| 0.078508 0.091678| 110.829646 110.790072|
|139| 111.051516 111.298364| -2.826086 -3.146508| 0.078508 0.109730| 110.829647 110.953097|
|140| 112.583218 112.593509| -4.080098 -4.560946| 0.090893 0.099053| 112.212365 112.141733|
|141| 113.322916 113.436260| -3.261400 -2.776779| 0.135716 0.153549| 112.880291 113.009890|
|142| 113.322918 113.713904| -3.261395 -2.922025| 0.135716 0.151879| 112.880293 113.270111|
|143| 113.412450 113.713908| -2.175233 -2.922021| 0.135706 0.151878| 113.117257 113.270117|
|144| 115.362689 115.551707| -4.126855 -3.864022| 0.067108 0.069002| 115.085742 115.285082|
|145| 115.362689 115.551707| -4.126823 -3.863997| 0.067108 0.069001| 115.085746 115.285086|
|146| 116.502290 116.617697| -3.389054 -3.306031| 0.190009 0.174972| 115.858337 116.039233|
|147| 116.619070 116.869787| -3.904697 -2.914280| 0.126362 0.175931| 116.125667 116.357074|
|148| 117.391463 117.464342| -4.485076 -4.653001| 0.080518 0.101391| 117.030336 116.992568|
|149| 117.804761 118.007887| -3.826583 -3.341413| 0.093691 0.106110| 117.446245 117.653330|
|150| 117.804762 118.007889| -3.826575 -3.341422| 0.093691 0.106110| 117.446247 117.653331|
|151| 122.440508 122.599109| -2.749899 -4.619289| 0.041489 0.030211| 122.326416 122.459558|
|152| 124.187747 124.663329| -3.033948 -3.898992| 0.086478 0.088157| 123.925378 124.319606|
|153| 126.510464 126.599875| -2.821258 -2.074863| 0.058633 0.067628| 126.345045 126.459556|
|154| 126.768691 126.783636| -3.073996 -2.964119| 0.112458 0.106382| 126.422995 126.468308|
|155| 126.768692 126.783637| -3.073997 -2.964116| 0.112458 0.106382| 126.422996 126.468309|
|156| 127.598112 128.055636| -4.235574 -4.529149| 0.081952 0.064916| 127.250997 127.761620|
|157| 127.598112 128.055637| -4.235581 -4.529170| 0.081952 0.064916| 127.250997 127.761621|
|158| 129.730860 129.759703| -4.694178 -4.446262| 0.054892 0.075601| 129.473188 129.423560|
|159| 129.929632 130.006235| -0.480514 -2.947233| 0.059432 0.070043| 129.901074 129.799802|
|160| 135.571511 136.049354| -1.797730 -2.954721| 0.039668 0.043777| 135.500199 135.920004|
|161| 136.437712 136.663551| 0.567814 -0.145781| 0.039236 0.051488| 136.459991 136.656045|
|162| 136.437713 136.663552| 0.567822 -0.145813| 0.039236 0.051489| 136.459992 136.656044|
|163| 136.679815 136.975626| -2.584294 -2.250725| 0.078176 0.077352| 136.477785 136.801528|
|164| 139.303056 139.551937| 0.887835 -2.414958| 0.065007 0.051978| 139.360771 139.426411|
|165| 140.246495 140.361248| -1.586937 -3.475357| 0.040209 0.053256| 140.182686 140.176163|
|166| 140.775166 140.778843| -3.458817 -2.736920| 0.138437 0.135502| 140.296339 140.407985|
|167| 140.775167 140.778844| -3.458821 -2.736925| 0.138436 0.135502| 140.296341 140.407985|
|168| 143.481032 143.561128| -3.096619 -3.392361| 0.060182 0.072920| 143.294672 143.313758|
|169| 143.917100 144.197101| -2.735885 -2.371940| 0.086205 0.105725| 143.681255 143.946328|
|170| 145.944691 146.259561| -2.340981 -2.784386| 0.070524 0.080171| 145.779596 146.036332|
|171| 147.978290 148.245339| -2.425237 -2.969471| 0.083287 0.069023| 147.776299 148.040378|
|172| 147.978294 148.245344| -2.425196 -2.969493| 0.083286 0.069022| 147.776309 148.040383|
|173| 148.926012 149.225667| -0.052550 -0.300936| 0.092092 0.090553| 148.921172 149.198417|
|174| 149.191102 149.279621| -1.052503 -1.894575| 0.036698 0.038179| 149.152478 149.207287|
|175| 149.191104 149.279623| -1.052501 -1.894563| 0.036698 0.038179| 149.152479 149.207290|
|176| 151.258494 151.405428| -7.076278 -9.109348| 0.030518 0.021131| 151.042540 151.212940|
|177| 152.527303 152.579448| -2.397086 -1.889371| 0.074539 0.073378| 152.348627 152.440810|
|178| 165.078222 165.175945| -2.509174 -2.553053| 0.059610 0.057403| 164.928649 165.029393|
|179| 165.078223 165.175946| -2.509178 -2.553060| 0.059611 0.057403| 164.928649 165.029393|
|180| 165.489369 165.747647| -2.166051 -1.098872| 0.058498 0.074658| 165.362660 165.665607|
|181| 166.493050 166.563693| -1.910833 -1.520355| 0.049702 0.045108| 166.398077 166.495113|
|182| 179.499349 179.591729| -1.412033 -1.726894| 0.069128 0.077184| 179.401738 179.458440|
|183| 181.963121 182.029490| -1.865964 -2.598597| 0.060697 0.069844| 181.849862 181.847993|
|184| 182.430042 182.608414| -0.992679 -1.221656| 0.090835 0.092046| 182.339872 182.495966|
|185| 182.430043 182.608415| -0.992679 -1.221661| 0.090835 0.092046| 182.339873 182.495966|
|186| 198.456848 198.542284| -2.340758 -2.664323| 0.071418 0.074893| 198.289676 198.342745|
|187| 198.456850 198.542288| -2.340771 -2.664336| 0.071418 0.074894| 198.289678 198.342747|
|188| 217.881439 218.139243| -1.937776 -2.256973| 0.089620 0.084521| 217.707775 217.948481|
|189| 223.330255 223.435227| -0.577635 -0.659861| 0.040360 0.043275| 223.306941 223.406672|
|190| 228.466404 228.578532| -0.295696 -0.792731| 0.100987 0.135471| 228.436543 228.471140|
|191| 228.466405 228.578533| -0.295692 -0.792735| 0.100987 0.135471| 228.436544 228.471140|
|192| 236.491391 236.739083| -2.403614 -2.386710| 0.058767 0.070355| 236.350138 236.571166|
|193| 236.491396 236.739092| -2.403623 -2.386689| 0.058766 0.070356| 236.350144 236.571174|
|194| 242.729386 242.994430| -2.718772 -3.003280| 0.102700 0.103858| 242.450167 242.682516|
|195| 269.441831 269.547191| -0.075896 -0.568883| 0.094720 0.087162| 269.434643 269.497606|
|196| 271.908519 271.993910| -2.033217 -1.850280| 0.121152 0.116162| 271.662190 271.778978|
|197| 325.951500 326.092293| -0.297713 -0.245294| 0.395104 0.394350| 325.833873 325.995561|
|198| 479.230179 479.368165| -1.624358 -1.774123| 0.230667 0.248233| 478.855493 478.927770|
|199| 479.230184 479.368171| -1.624359 -1.774113| 0.230668 0.248239| 478.855496 478.927767|
|200| 838.993585 839.090606| 1.761992 1.962119| 0.335927 0.309127| 839.585485 839.697150|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -7.878210 eV
UG0W0 LUMO energy: 0.866988 eV
UG0W0 HOMO-LUMO gap : 8.745198 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -154.576337 au
RPA@UG0W0 correlation energy: -0.870856 au
GM@UG0W0 total energy : -155.247023 au
GM@UG0W0 correlation energy: -1.541543 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.014834 | 0.403664 |
| 2 | 0.018210 | 0.495511 |
| 3 | 0.061920 | 1.684942 |
| 4 | 0.072604 | 1.975644 |
| 5 | 0.226373 | 6.159936 |
| 6 | 0.226374 | 6.159940 |
| 7 | 0.246035 | 6.694945 |
| 8 | 0.246795 | 6.715646 |
| 9 | 0.246796 | 6.715650 |
| 10 | 0.251974 | 6.856568 |
| 11 | 0.255937 | 6.964395 |
| 12 | 0.257726 | 7.013087 |
| 13 | 0.268304 | 7.300930 |
| 14 | 0.268340 | 7.301907 |
| 15 | 0.269590 | 7.335910 |
| 16 | 0.276960 | 7.536457 |
| 17 | 0.277275 | 7.545034 |
| 18 | 0.277275 | 7.545042 |
| 19 | 0.277380 | 7.547887 |
| 20 | 0.287926 | 7.834866 |
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Excitation n. 1: 0.403664 eV f = 0.0000 <S**2> = 2.0262
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14A -> 15B = -0.701736
15A -> 14B = 0.701825
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Excitation n. 2: 0.495511 eV f = 0.0000 <S**2> = 0.0498
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14A -> 15B = 0.697471
15A -> 14B = 0.697382
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Excitation n. 3: 1.684942 eV f = 0.0000 <S**2> = 0.0370
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14A -> 14B = -0.704452
15A -> 15B = 0.704439
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Excitation n. 4: 1.975644 eV f = 0.0000 <S**2> = 0.0340
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14A -> 14B = -0.705202
15A -> 15B = -0.705215
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Excitation n. 5: 6.159936 eV f = 0.0000 <S**2> = 1.0193
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10A -> 14B = 0.735873
15A -> 20B = 0.656268
15A -> 37B = -0.116205
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Excitation n. 6: 6.159940 eV f = 0.0000 <S**2> = 1.0193
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10A -> 15B = -0.735872
14A -> 20B = -0.656269
14A -> 37B = 0.116205
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Excitation n. 7: 6.694945 eV f = 0.0000 <S**2> = 1.0362
-------------------------------------------------------------
12A -> 14B = 0.699321
13A -> 15B = 0.699292
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Excitation n. 8: 6.715646 eV f = 0.0000 <S**2> = 1.0241
-------------------------------------------------------------
15A -> 16B = -0.945213
15A -> 19B = -0.275845
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Excitation n. 9: 6.715650 eV f = 0.0000 <S**2> = 1.0241
-------------------------------------------------------------
14A -> 16B = 0.945213
14A -> 19B = -0.275846
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Excitation n. 10: 6.856568 eV f = 0.0000 <S**2> = 1.0398
-------------------------------------------------------------
12A -> 14B = 0.697638
13A -> 15B = -0.697666
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Excitation n. 11: 6.964395 eV f = 0.0000 <S**2> = 1.0273
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14A -> 18B = 0.686705
14A -> 22B = -0.128169
15A -> 17B = -0.686762
15A -> 21B = -0.128178
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Excitation n. 12: 7.013087 eV f = 0.0000 <S**2> = 1.0254
-------------------------------------------------------------
14A -> 18B = 0.687943
14A -> 22B = -0.107001
15A -> 17B = 0.687887
15A -> 21B = 0.106991
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Excitation n. 13: 7.300930 eV f = 0.0000 <S**2> = 1.0205
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12A -> 15B = -0.237081
13A -> 14B = -0.238512
14A -> 17B = 0.621300
14A -> 21B = 0.223737
15A -> 18B = -0.623550
15A -> 22B = 0.224542
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Excitation n. 14: 7.301907 eV f = 0.0000 <S**2> = 1.0267
-------------------------------------------------------------
12A -> 15B = -0.358493
13A -> 14B = 0.357622
14A -> 17B = 0.566505
14A -> 21B = 0.202573
15A -> 18B = 0.563998
15A -> 22B = -0.201670
-------------------------------------------------------------
Excitation n. 15: 7.335910 eV f = 0.0000 <S**2> = 1.0282
-------------------------------------------------------------
12A -> 15B = 0.657836
13A -> 14B = 0.657818
14A -> 17B = 0.222645
15A -> 18B = -0.222726
-------------------------------------------------------------
Excitation n. 16: 7.536457 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = 0.991949
13A -> 33B = -0.111280
-------------------------------------------------------------
Excitation n. 17: 7.545034 eV f = 0.0000 <S**2> = 1.0351
-------------------------------------------------------------
11A -> 14B = -0.978814
11A -> 31B = -0.104023
14A -> 23B = 0.100644
-------------------------------------------------------------
Excitation n. 18: 7.545042 eV f = 0.0000 <S**2> = 1.0351
-------------------------------------------------------------
11A -> 15B = -0.978814
11A -> 32B = -0.104023
15A -> 23B = -0.100645
-------------------------------------------------------------
Excitation n. 19: 7.547887 eV f = 0.0000 <S**2> = 1.0330
-------------------------------------------------------------
12A -> 15B = -0.597728
13A -> 14B = 0.597699
14A -> 17B = -0.357704
15A -> 18B = -0.357699
-------------------------------------------------------------
Excitation n. 20: 7.834866 eV f = 0.0000 <S**2> = 1.0200
-------------------------------------------------------------
15A -> 16B = -0.292089
15A -> 19B = 0.933888
15A -> 30B = -0.147121
Thomas-Reiche-Kuhn sum rule = 0.000000
-------------------------------------------------------------------------------
Tr@BSE@UG0W0 correlation energy (spin-conserved) = 0.0000000000
Tr@BSE@UG0W0 correlation energy (spin-flip) = -0.0000000000
Tr@BSE@UG0W0 correlation energy = -0.0000000000
Tr@BSE@UG0W0 total energy = -153.7054803430
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 56203.181 seconds
Total CPU time for QuAcK = 63935.463 seconds
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