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sfBSE/output/cbutadiene/cbutadiene_rectangular_dynamical_correction.out

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output CBD SF-BSE
2021-01-07 14:35:16 +01:00
2080 significant shell pairs computed in 0.005550 seconds
0
Computed Electron repulsion integrals Integrals in parallel in 355.294476 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: 1.4796555562 1.2689510932 -0.0000000000
Atom n. 2
Z = 6.0000000000
Atom coordinates: -1.4796555562 1.2689510932 0.0000000000
Atom n. 3
Z = 6.0000000000
Atom coordinates: -1.4796555562 -1.2689510932 0.0000000000
Atom n. 4
Z = 6.0000000000
Atom coordinates: 1.4796555562 -1.2689510932 -0.0000000000
Atom n. 5
Z = 1.0000000000
Atom coordinates: 2.9125192873 2.7063233843 -0.0000000000
Atom n. 6
Z = 1.0000000000
Atom coordinates: -2.9125192873 2.7063233843 0.0000000000
Atom n. 7
Z = 1.0000000000
Atom coordinates: -2.9125192873 -2.7063233843 0.0000000000
Atom n. 8
Z = 1.0000000000
Atom coordinates: 2.9125192873 -2.7063233843 -0.0000000000
------------------
Nuclear repulsion energy = 98.8821559841
------------------
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 = 267.546 seconds
Lowdin orthogonalization
************************************************
* Unrestricted Hartree-Fock calculation *
************************************************
----------------------------------------------------------
| # | E(UHF) | Ex(UHF) | Conv |
----------------------------------------------------------
| 1 | -122.1107031933 | -29.2357074301 | 1.000000 |
| 2 | -126.1051995597 | -18.9714527624 | 0.546417 |
| 3 | -153.4623092547 | -22.3636163876 | 0.059030 |
| 4 | -153.6327628620 | -22.2496065000 | 0.026317 |
| 5 | -153.6551439113 | -22.2059186762 | 0.016742 |
| 6 | -153.6615108002 | -22.1653185491 | 0.011174 |
| 7 | -153.6649694306 | -22.1364074108 | 0.006646 |
| 8 | -153.6667296817 | -22.1068985705 | 0.001992 |
| 9 | -153.6668797072 | -22.1075890613 | 0.001238 |
| 10 | -153.6669411172 | -22.1094815117 | 0.000718 |
| 11 | -153.6669655018 | -22.1098401907 | 0.000576 |
| 12 | -153.6669825351 | -22.1143275651 | 0.000465 |
| 13 | -153.6669808990 | -22.1131690689 | 0.000418 |
| 14 | -153.6669839443 | -22.1129039547 | 0.000347 |
| 15 | -153.6669893819 | -22.1117526014 | 0.000142 |
| 16 | -153.6669878671 | -22.1106855894 | 0.000288 |
| 17 | -153.6669877479 | -22.1105933714 | 0.000294 |
| 18 | -153.6669889807 | -22.1112623809 | 0.000211 |
| 19 | -153.6669885114 | -22.1112861308 | 0.000215 |
| 20 | -153.6669867528 | -22.1108470139 | 0.000289 |
| 21 | -153.6669906090 | -22.1121914620 | 0.000099 |
| 22 | -153.6669888407 | -22.1137589647 | 0.000251 |
| 23 | -153.6669883522 | -22.1138854901 | 0.000266 |
| 24 | -153.6669906395 | -22.1121472154 | 0.000090 |
| 25 | -153.6669906846 | -22.1128389746 | 0.000163 |
| 26 | -153.6669907512 | -22.1125787636 | 0.000139 |
| 27 | -153.6669902848 | -22.1127149732 | 0.000172 |
| 28 | -153.6669895848 | -22.1128674015 | 0.000211 |
| 29 | -153.6669781390 | -22.1144440040 | 0.000558 |
| 30 | -153.6669843312 | -22.1137385482 | 0.000408 |
| 31 | -153.6669913031 | -22.1122193121 | 0.000069 |
| 32 | -153.6669913934 | -22.1117132462 | 0.000104 |
| 33 | -153.6669915077 | -22.1119193203 | 0.000078 |
| 34 | -153.6669914838 | -22.1118835214 | 0.000084 |
| 35 | -153.6669913965 | -22.1118279345 | 0.000093 |
| 36 | -153.6669914311 | -22.1118467510 | 0.000090 |
| 37 | -153.6669916950 | -22.1120537981 | 0.000054 |
| 38 | -153.6669918316 | -22.1124173188 | 0.000050 |
| 39 | -153.6669918355 | -22.1123672551 | 0.000045 |
| 40 | -153.6669918127 | -22.1123961474 | 0.000050 |
| 41 | -153.6669917906 | -22.1124084837 | 0.000055 |
| 42 | -153.6669917490 | -22.1124488350 | 0.000063 |
| 43 | -153.6669917491 | -22.1124415677 | 0.000062 |
| 44 | -153.6669918988 | -22.1122646246 | 0.000022 |
| 45 | -153.6669919189 | -22.1122004870 | 0.000020 |
| 46 | -153.6669919196 | -22.1121615694 | 0.000025 |
| 47 | -153.6669919154 | -22.1121533998 | 0.000026 |
| 48 | -153.6669919118 | -22.1121467561 | 0.000028 |
| 49 | -153.6669918882 | -22.1121049876 | 0.000035 |
| 50 | -153.6669918969 | -22.1121181666 | 0.000033 |
| 51 | -153.6669919492 | -22.1123274023 | 0.000016 |
| 52 | -153.6669919499 | -22.1123073259 | 0.000014 |
| 53 | -153.6669919495 | -22.1123090022 | 0.000015 |
| 54 | -153.6669919470 | -22.1123161967 | 0.000016 |
| 55 | -153.6669919453 | -22.1123235140 | 0.000018 |
| 56 | -153.6669919530 | -22.1122967143 | 0.000012 |
| 57 | -153.6669919589 | -22.1122387282 | 0.000008 |
| 58 | -153.6669919589 | -22.1122425143 | 0.000008 |
| 59 | -153.6669919585 | -22.1122404339 | 0.000008 |
| 60 | -153.6669919586 | -22.1122418184 | 0.000008 |
| 61 | -153.6669919604 | -22.1122628388 | 0.000004 |
| 62 | -153.6669919620 | -22.1122781779 | 0.000003 |
| 63 | -153.6669919559 | -22.1123263244 | 0.000012 |
| 64 | -153.6669919613 | -22.1122630427 | 0.000004 |
| 65 | -153.6669919620 | -22.1122698434 | 0.000002 |
| 66 | -153.6669919623 | -22.1122683722 | 0.000002 |
| 67 | -153.6669919626 | -22.1122713590 | 0.000002 |
| 68 | -153.6669919628 | -22.1122767329 | 0.000000 |
| 69 | -153.6669919627 | -22.1122699749 | 0.000001 |
| 70 | -153.6669919627 | -22.1122835084 | 0.000002 |
| 71 | -153.6669919628 | -22.1122802673 | 0.000001 |
| 72 | -153.6669919628 | -22.1122781292 | 0.000000 |
| 73 | -153.6669919628 | -22.1122784819 | 0.000000 |
| 74 | -153.6669919628 | -22.1122782238 | 0.000000 |
----------------------------------------------------------
-------------------------------------------------
Summary
-------------------------------------------------
One-electron energy: -401.8909585616 au
One-electron a energy: -210.7027256940 au
One-electron b energy: -191.1882328675 au
Kinetic energy: 153.5357501226 au
Kinetic a energy: 78.0377461888 au
Kinetic b energy: 75.4980039338 au
Potential energy: -555.4267086842 au
Potential a energy: -288.7404718829 au
Potential b energy: -266.6862368013 au
-------------------------------------------------
Two-electron energy: 149.3418106147 au
Two-electron aa energy: 36.6042181785 au
Two-electron ab energy: 85.3702710071 au
Two-electron bb energy: 27.3673214291 au
Hartree energy: 171.4540888385 au
Hartree aa energy: 48.0908289638 au
Hartree ab energy: 85.3702710071 au
Hartree bb energy: 37.9929888676 au
Exchange energy: -22.1122782238 au
Exchange a energy: -11.4866107853 au
Exchange b energy: -10.6256674385 au
-------------------------------------------------
Electronic energy: -252.5491479469 au
Nuclear repulsion: 98.8821559841 au
UHF energy: -153.6669919628 au
-------------------------------------------------
UHF HOMO a energy: -6.524680 eV
UHF LUMO a energy: 4.376547 eV
UHF HOMOa-LUMOa gap: 10.901228 eV
-------------------------------------------------
UHF HOMO b energy: -10.326628 eV
UHF LUMO b energy: 1.647334 eV
UHF HOMOb-LUMOb gap : 11.973961 eV
-------------------------------------------------
S (exact) : 3.000000
S : 3.011889
<S**2> (exact) : 2.000000
<S**2> : 2.017868
-------------------------------------------------
Dipole moment (Debye)
X Y Z Tot.
0.000002 -0.000000 -0.000000 0.000002
-------------------------------------------------
-----------------------------------------
UHF spin-up orbital coefficients
-----------------------------------------
1 2 3 4 5
1 0.49873759 0.49883740 0.49957946 -0.49972505 -0.01590178
2 -0.00119861 -0.00111094 0.00070076 -0.00095975 0.42027669
3 0.00309620 0.00412978 0.00421941 -0.00519572 -0.00740937
4 -0.00182437 -0.00461394 -0.00623290 0.02441595 -0.09945409
5 -0.00083660 -0.00008355 -0.00054459 0.00011763 -0.08861844
6 -0.00099091 -0.00066660 0.00111589 -0.00116872 -0.15298306
7 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
8 0.00241658 0.00251973 0.00193846 -0.00172130 0.02454495
9 0.00255364 0.00238216 -0.00166823 0.00191455 0.04449268
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 0.00038019 0.00138900 0.00078671 -0.00550822 0.02814076
12 0.00044248 0.00130567 0.00050590 -0.00517455 0.04929663
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.00042662 0.00054181 0.00068343 -0.00063324 0.00282648
15 0.00021036 0.00023083 0.00018736 -0.00017542 0.00387228
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 0.00050551 0.00084399 0.00080219 -0.00088718 0.00835025
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 0.00040160 0.00071502 0.00072229 -0.00093817 -0.00395980
20 0.00195117 0.00416664 0.00463332 -0.00507303 0.00019718
21 0.00066873 0.00247083 0.00231208 -0.00163689 0.00440281
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 0.00200143 0.00462571 0.00544218 -0.00626900 0.00112330
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.00141138 0.00227623 0.00268275 -0.00416572 -0.00424962
26 -0.00040212 -0.00012224 -0.00007958 -0.00006371 -0.00847715
27 -0.00001472 0.00027164 0.00067106 -0.00062987 -0.00206425
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00002239 0.00031275 0.00011342 -0.00021889 -0.00174072
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.00023511 -0.00013313 -0.00012639 0.00016587 -0.00138460
32 -0.00060576 -0.00015376 0.00026208 -0.00048037 -0.01132227
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 -0.00026300 -0.00010990 0.00024999 -0.00023072 -0.00213184
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.49866780 -0.49890716 0.49952180 0.49978269 -0.01590179
37 -0.00119844 0.00111109 0.00070067 0.00095984 0.42027772
38 0.00309563 -0.00413023 0.00421883 0.00519622 -0.00740939
39 -0.00182373 0.00461420 -0.00623012 -0.02441667 -0.09945433
40 0.00083659 -0.00008367 0.00054457 0.00011770 0.08861832
41 -0.00099083 0.00066675 0.00111574 0.00116883 -0.15298337
42 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
43 -0.00241622 0.00252008 -0.00193825 -0.00172153 -0.02454489
44 0.00255333 -0.00238253 -0.00166797 -0.00191471 0.04449271
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.00037999 0.00138905 -0.00078608 -0.00550831 -0.02814075
47 0.00044230 -0.00130573 0.00050532 0.00517462 0.04929678
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00042654 -0.00054187 0.00068335 0.00063331 0.00282645
50 -0.00021032 0.00023086 -0.00018734 -0.00017544 -0.00387228
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 0.00050539 -0.00084406 0.00080208 0.00088727 0.00835025
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 0.00040150 -0.00071508 0.00072219 0.00093825 -0.00395976
55 0.00195059 -0.00416691 0.00463275 0.00507358 0.00019713
56 -0.00066839 0.00247092 -0.00231191 -0.00163717 -0.00440278
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 0.00200078 -0.00462599 0.00544146 0.00626963 0.00112327
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 0.00141106 -0.00227643 0.00268227 0.00416603 -0.00424956
61 0.00040211 -0.00012230 0.00007958 -0.00006371 0.00847715
62 -0.00001476 -0.00027163 0.00067098 0.00062994 -0.00206425
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00002244 0.00031274 -0.00011339 -0.00021891 0.00174072
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98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 -0.11441253 -0.19720964 0.60197950 -0.17558661 -0.05717964
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.81576207 -0.72214165 0.28803187 -0.22756403 -0.21964136
102 4.68032531 -1.32054998 -0.82036004 0.57773146 -0.35067362
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 1.97202969 -0.86001221 -0.56598420 0.63495268 -0.31439179
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.40036335 -4.24517760 5.26482640 -6.17930844 -8.03022430
107 -1.66903281 -14.50923948 18.09772733 -21.19486059 -27.76510083
108 0.87341030 3.19762361 -3.55866753 3.23136205 3.84579210
109 3.80937008 3.73329531 -4.67527150 5.34493057 12.70549102
110 -2.20411311 1.50067621 0.84520803 0.31952642 -0.92793278
111 -6.05039151 -1.70869207 1.02005118 1.74268543 1.12920361
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 6.71520846 -6.29575045 -0.35734125 -2.39722216 2.89515360
114 17.62887920 6.87903156 -4.77259534 -5.81814295 -4.74044178
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -0.74093940 -0.91737378 -0.02942761 -0.83264006 -1.28662768
117 3.91780121 0.97433279 -1.35357304 -1.22407570 0.87286476
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 0.48568678 0.90862186 -1.06346499 1.33057918 1.68692748
120 -0.05411026 0.28717595 -0.09814558 -0.02302925 -0.14451046
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 0.10628619 0.91046989 -1.19420202 0.95027230 1.57408267
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 0.41329380 1.25316969 -1.48022755 1.41546012 1.74490507
125 -3.46901646 -0.23405344 3.05744475 -0.70331181 -3.73066667
126 2.29837720 2.01078714 -2.81020903 2.98503589 6.79842877
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 3.45890440 -0.00056985 -0.00478068 -4.78005793 -4.93592689
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 0.87987203 1.26010485 -1.28681096 0.95598024 1.14998153
131 -1.06487278 0.99864847 0.04456164 0.20085758 -0.27490827
132 -2.25298325 -0.26901775 0.08494965 0.87661003 0.25276422
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.11441254 0.19720964 0.60197950 0.17558661 -0.05717964
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 -0.81576208 0.72214164 0.28803188 0.22756403 -0.21964137
137 -4.68032518 -1.32055000 0.82036005 0.57773147 0.35067362
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -1.97202964 -0.86001222 0.56598420 0.63495269 0.31439179
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 1.59591395 0.45566959 -0.16890131 0.50090711 0.25258205
142 -4.96048531 6.90632058 -7.78545123 -7.51030783 -10.04430115
143 -1.18221699 0.37797436 -0.57498820 -0.37507272 -0.61110798
144 -0.30170353 -0.22003561 0.18584253 -0.01185260 -0.08698754
145 -0.26753571 -0.23855111 0.15180483 0.09466783 -0.06214237
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 0.54461088 -2.49948459 2.18938125 2.33554280 2.46223734
148 1.31411461 -2.57249925 2.78306852 1.84289557 2.32563634
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.29637313 0.26571160 -0.08576957 0.00359076 0.04711048
151 0.02998674 0.45284977 -0.35986035 -0.19763994 -0.02146221
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.09771064 0.30410710 -0.19675620 -0.04401269 0.02417409
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 0.07743805 -0.05405115 0.09398282 0.15821295 -0.00817981
156 -1.59591397 0.45566957 0.16890129 0.50090712 -0.25258205
157 4.96048557 6.90632075 7.78545128 -7.51030781 10.04430121
158 1.18221700 0.37797437 0.57498821 -0.37507272 0.61110799
159 -0.30170353 0.22003561 0.18584253 0.01185260 -0.08698754
160 0.26753570 -0.23855111 -0.15180483 0.09466783 0.06214237
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.54461095 2.49948464 2.18938126 -2.33554279 2.46223735
163 -1.31411469 -2.57249930 -2.78306853 1.84289557 -2.32563636
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 -0.29637314 0.26571161 0.08576957 0.00359076 -0.04711048
166 0.02998673 -0.45284978 -0.35986035 0.19763994 -0.02146221
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 -0.09771063 0.30410710 0.19675620 -0.04401269 -0.02417409
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.07743805 -0.05405116 -0.09398283 0.15821296 0.00817981
171 1.59591397 0.45566957 0.16890129 -0.50090712 0.25258205
172 -4.96048557 6.90632075 7.78545128 7.51030781 -10.04430121
173 -1.18221700 0.37797437 0.57498821 0.37507272 -0.61110799
174 0.30170353 0.22003561 0.18584253 -0.01185260 0.08698754
175 0.26753570 0.23855111 0.15180483 0.09466783 0.06214237
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 -0.54461095 2.49948464 2.18938126 2.33554279 -2.46223735
178 -1.31411469 2.57249930 2.78306853 1.84289557 -2.32563636
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.29637314 0.26571161 0.08576957 -0.00359076 0.04711048
181 0.02998673 0.45284978 0.35986035 0.19763994 -0.02146221
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.09771063 0.30410710 0.19675620 0.04401269 0.02417409
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 0.07743805 -0.05405116 -0.09398283 -0.15821296 -0.00817981
186 -1.59591395 0.45566959 -0.16890131 -0.50090711 -0.25258205
187 4.96048531 6.90632058 -7.78545123 7.51030783 10.04430115
188 1.18221699 0.37797436 -0.57498820 0.37507272 0.61110798
189 0.30170353 -0.22003561 0.18584253 0.01185260 0.08698754
190 -0.26753571 0.23855111 -0.15180483 0.09466783 -0.06214237
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 -0.54461088 -2.49948459 2.18938125 -2.33554280 -2.46223734
193 1.31411461 2.57249925 -2.78306852 1.84289557 2.32563634
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 -0.29637313 0.26571160 -0.08576957 -0.00359076 -0.04711048
196 0.02998674 -0.45284977 0.35986035 -0.19763994 -0.02146221
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 -0.09771064 0.30410710 -0.19675620 0.04401269 -0.02417409
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.07743805 -0.05405115 0.09398282 -0.15821295 0.00817981
-----------------------------------------
UHF spin-down orbital coefficients
-----------------------------------------
1 2 3 4 5
1 -0.49910221 -0.49903162 0.49996389 0.49975638 -0.01777162
2 0.00184227 0.00159617 0.00000935 0.00004514 0.40572825
3 -0.00252510 -0.00343363 0.00337911 0.00403036 -0.00640669
4 0.00165838 0.00494343 -0.00650122 -0.02150319 -0.09591759
5 0.00074941 0.00002311 -0.00055142 -0.00022564 -0.09804777
6 0.00084619 0.00057795 0.00117420 0.00116895 -0.16410419
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 -0.00225018 -0.00229416 0.00157183 0.00211988 0.03298867
9 -0.00232608 -0.00203499 -0.00223892 -0.00236084 0.05265587
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.00041089 -0.00156632 0.00079728 0.00485033 0.02749923
12 -0.00045492 -0.00136978 0.00060785 0.00430071 0.04873684
13 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
14 -0.00084420 -0.00093832 0.00108226 0.00096452 0.00591549
15 -0.00021617 -0.00025647 0.00021316 0.00019040 0.00377462
16 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
17 -0.00089485 -0.00120923 0.00128039 0.00133417 0.01146415
18 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19 -0.00003951 -0.00030273 0.00029762 0.00044915 -0.00946862
20 -0.00203514 -0.00407275 0.00396655 0.00405379 0.00870229
21 -0.00071377 -0.00225204 0.00163964 0.00074969 0.00992798
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 -0.00213762 -0.00440524 0.00508340 0.00567957 0.00980838
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 -0.00151514 -0.00235283 0.00270898 0.00381367 -0.01351525
26 0.00028806 0.00013636 -0.00002932 -0.00015324 -0.00838895
27 -0.00005241 -0.00033476 0.00070448 0.00069586 -0.00146346
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.00003108 -0.00035445 0.00017649 0.00028407 -0.00125210
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 0.00022723 0.00014723 -0.00013591 -0.00021115 -0.00129548
32 0.00048713 0.00006177 0.00017419 0.00030239 -0.01134824
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 0.00022778 0.00008021 0.00025732 0.00024496 -0.00130326
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 -0.49881212 0.49932159 0.49963028 -0.50008991 -0.01777160
37 0.00184134 -0.00159725 0.00000931 -0.00004514 0.40572716
38 -0.00252310 0.00343510 0.00337641 -0.00403261 -0.00640668
39 0.00165551 -0.00494439 -0.00648685 0.02150752 -0.09591760
40 -0.00074940 0.00002355 0.00055127 -0.00022601 0.09804790
41 0.00084586 -0.00057845 0.00117341 -0.00116972 -0.16410401
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 0.00224885 -0.00229547 -0.00157043 0.00212093 -0.03298873
44 -0.00232490 0.00203635 -0.00223732 0.00236231 0.05265582
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 0.00040999 -0.00156656 -0.00079404 0.00485086 -0.02749938
47 -0.00045413 0.00137005 0.00060498 -0.00430112 0.04873687
48 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
49 -0.00084366 0.00093881 0.00108162 -0.00096524 0.00591551
50 0.00021602 -0.00025660 -0.00021304 0.00019054 -0.00377463
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.00089415 0.00120975 0.00127950 -0.00133503 0.01146416
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.00003933 0.00030275 0.00029732 -0.00044934 -0.00946866
55 -0.00203277 0.00407394 0.00396384 -0.00405644 0.00870232
56 0.00071246 -0.00225246 -0.00163913 0.00075078 -0.00992796
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -0.00213506 0.00440648 0.00507960 -0.00568295 0.00980841
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.00151377 0.00235371 0.00270643 -0.00381548 -0.01351530
61 -0.00028798 0.00013653 0.00002923 -0.00015326 0.00838896
62 -0.00005221 0.00033479 0.00070401 -0.00069633 -0.00146347
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 0.00003087 -0.00035447 -0.00017630 0.00028419 0.00125211
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.00022715 0.00014737 0.00013577 -0.00021124 0.00129547
67 0.00048709 -0.00006205 0.00017399 -0.00030251 -0.01134824
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 0.00022774 -0.00008034 0.00025715 -0.00024513 -0.00130324
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.49881212 0.49932159 -0.49963028 0.50008991 -0.01777160
72 0.00184134 -0.00159725 -0.00000931 0.00004514 0.40572716
73 -0.00252310 0.00343510 -0.00337641 0.00403261 -0.00640668
74 0.00165551 -0.00494439 0.00648685 -0.02150752 -0.09591760
75 -0.00074940 0.00002355 -0.00055127 0.00022601 0.09804790
76 -0.00084586 0.00057845 0.00117341 -0.00116972 0.16410401
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 0.00224885 -0.00229547 0.00157043 -0.00212093 -0.03298873
79 0.00232490 -0.00203635 -0.00223732 0.00236231 -0.05265582
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.00040999 -0.00156656 0.00079404 -0.00485086 -0.02749938
82 0.00045413 -0.00137005 0.00060498 -0.00430112 -0.04873687
83 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
84 -0.00084366 0.00093881 -0.00108162 0.00096524 0.00591551
85 -0.00021602 0.00025660 -0.00021304 0.00019054 0.00377463
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 -0.00089415 0.00120975 -0.00127950 0.00133503 0.01146416
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 -0.00003933 0.00030275 -0.00029732 0.00044934 -0.00946866
90 -0.00203277 0.00407394 -0.00396384 0.00405644 0.00870232
91 -0.00071246 0.00225246 -0.00163913 0.00075078 0.00992796
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 -0.00213506 0.00440648 -0.00507960 0.00568295 0.00980841
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 -0.00151377 0.00235371 -0.00270643 0.00381548 -0.01351530
96 -0.00028798 0.00013653 -0.00002923 0.00015326 0.00838896
97 0.00005221 -0.00033479 0.00070401 -0.00069633 0.00146347
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 0.00003087 -0.00035447 0.00017630 -0.00028419 0.00125211
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 -0.00022715 0.00014737 -0.00013577 0.00021124 0.00129547
102 -0.00048709 0.00006205 0.00017399 -0.00030251 0.01134824
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 -0.00022774 0.00008034 0.00025715 -0.00024513 0.00130324
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 -0.49910221 -0.49903162 -0.49996389 -0.49975638 -0.01777162
107 0.00184227 0.00159617 -0.00000935 -0.00004514 0.40572825
108 -0.00252510 -0.00343363 -0.00337911 -0.00403036 -0.00640669
109 0.00165838 0.00494343 0.00650122 0.02150319 -0.09591759
110 0.00074941 0.00002311 0.00055142 0.00022564 -0.09804777
111 -0.00084619 -0.00057795 0.00117420 0.00116895 0.16410419
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 -0.00225018 -0.00229416 -0.00157183 -0.00211988 0.03298867
114 0.00232608 0.00203499 -0.00223892 -0.00236084 -0.05265587
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 -0.00041089 -0.00156632 -0.00079728 -0.00485033 0.02749923
117 0.00045492 0.00136978 0.00060785 0.00430071 -0.04873684
118 0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000
119 -0.00084420 -0.00093832 -0.00108226 -0.00096452 0.00591549
120 0.00021617 0.00025647 0.00021316 0.00019040 -0.00377462
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.00089485 -0.00120923 -0.00128039 -0.00133417 0.01146415
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.00003951 -0.00030273 -0.00029762 -0.00044915 -0.00946862
125 -0.00203514 -0.00407275 -0.00396655 -0.00405379 0.00870229
126 0.00071377 0.00225204 0.00163964 0.00074969 -0.00992798
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -0.00213762 -0.00440524 -0.00508340 -0.00567957 0.00980838
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -0.00151514 -0.00235283 -0.00270898 -0.00381367 -0.01351525
131 0.00028806 0.00013636 0.00002932 0.00015324 -0.00838895
132 0.00005241 0.00033476 0.00070448 0.00069586 0.00146346
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 -0.00003108 -0.00035445 -0.00017649 -0.00028407 -0.00125210
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.00022723 0.00014723 0.00013591 0.00021115 -0.00129548
137 -0.00048713 -0.00006177 0.00017419 0.00030239 0.01134824
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 -0.00022778 -0.00008021 0.00025732 0.00024496 0.00130326
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -0.00090564 -0.00062036 0.00074970 0.00097527 0.08840694
142 0.00348469 0.00658536 -0.00488502 -0.00438469 -0.05015576
143 0.00024120 0.00052552 -0.00011106 -0.00124938 -0.03229107
144 -0.00009137 -0.00019401 0.00010502 0.00012548 -0.00144985
145 -0.00011740 -0.00018200 0.00017469 0.00014963 -0.00156614
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -0.00099547 -0.00187541 0.00124217 0.00110001 0.00726953
148 -0.00101341 -0.00180411 0.00125210 0.00097413 0.00693048
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 0.00006231 0.00015034 -0.00002914 -0.00001962 0.00012422
151 0.00025488 0.00033281 -0.00025333 -0.00022300 -0.00136301
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 0.00011364 0.00013055 -0.00012937 -0.00002347 0.00028088
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.00013736 -0.00011680 0.00011167 0.00014871 0.00054215
156 -0.00090527 0.00062089 0.00074904 -0.00097577 0.08840659
157 0.00348086 -0.00658739 -0.00488208 0.00438794 -0.05015566
158 0.00024090 -0.00052566 -0.00011023 0.00124945 -0.03229098
159 0.00009126 -0.00019407 -0.00010493 0.00012555 0.00144984
160 -0.00011729 0.00018207 0.00017459 -0.00014975 -0.00156613
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 0.00099438 -0.00187599 -0.00124144 0.00110084 -0.00726953
163 -0.00101236 0.00180471 0.00125144 -0.00097496 0.00693048
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 0.00006222 -0.00015037 -0.00002912 0.00001964 0.00012422
166 -0.00025469 0.00033296 0.00025318 -0.00022317 0.00136301
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 0.00011356 -0.00013061 -0.00012935 0.00002356 0.00028088
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 -0.00013729 0.00011688 0.00011157 -0.00014878 0.00054215
171 -0.00090527 0.00062089 -0.00074904 0.00097577 0.08840659
172 0.00348086 -0.00658739 0.00488208 -0.00438794 -0.05015566
173 0.00024090 -0.00052566 0.00011023 -0.00124945 -0.03229098
174 0.00009126 -0.00019407 0.00010493 -0.00012555 0.00144984
175 0.00011729 -0.00018207 0.00017459 -0.00014975 0.00156613
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 0.00099438 -0.00187599 0.00124144 -0.00110084 -0.00726953
178 0.00101236 -0.00180471 0.00125144 -0.00097496 -0.00693048
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 0.00006222 -0.00015037 0.00002912 -0.00001964 0.00012422
181 0.00025469 -0.00033296 0.00025318 -0.00022317 -0.00136301
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 0.00011356 -0.00013061 0.00012935 -0.00002356 0.00028088
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 -0.00013729 0.00011688 -0.00011157 0.00014878 0.00054215
186 -0.00090564 -0.00062036 -0.00074970 -0.00097527 0.08840694
187 0.00348469 0.00658536 0.00488502 0.00438469 -0.05015576
188 0.00024120 0.00052552 0.00011106 0.00124938 -0.03229107
189 -0.00009137 -0.00019401 -0.00010502 -0.00012548 -0.00144985
190 0.00011740 0.00018200 0.00017469 0.00014963 0.00156614
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156 -0.67214821 -0.15579709 0.96619063 1.72613914 -2.86719513
157 -2.43440677 4.42857498 3.55169617 1.73677322 4.11602910
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159 -0.35419711 -0.17151131 0.27898264 0.47597997 -0.37177986
160 0.29295647 0.05599718 -0.37365203 -0.51483254 0.38848066
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162 -1.02546687 1.23232043 1.16655838 0.92100714 0.98236856
163 0.79483391 -1.28819803 -1.34018648 -1.02712834 -0.37673482
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165 -0.33777011 -0.10997700 0.19965795 0.29041015 -0.25522478
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170 0.02311774 0.08100261 0.05896852 0.02130865 -0.26095423
171 -0.67214821 0.15579709 -0.96619063 -1.72613914 2.86719513
172 -2.43440677 -4.42857498 -3.55169617 -1.73677322 -4.11602910
173 0.20566446 -0.28896354 0.21163883 0.06052467 -1.79988340
174 -0.35419711 0.17151131 -0.27898264 -0.47597997 0.37177986
175 -0.29295647 0.05599718 -0.37365203 -0.51483254 0.38848066
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177 -1.02546687 -1.23232043 -1.16655838 -0.92100714 -0.98236856
178 -0.79483391 -1.28819803 -1.34018648 -1.02712834 -0.37673482
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181 -0.31684195 -0.06601168 -0.35938142 -0.39521933 -0.01013541
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183 -0.20423768 -0.04869123 -0.35013056 -0.34657567 0.40214648
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185 0.02311774 -0.08100261 -0.05896852 -0.02130865 0.26095423
186 0.67214835 0.15579753 -0.96619541 1.72613644 -2.86719510
187 2.43440660 -4.42857569 -3.55170135 1.73676342 4.11602892
188 -0.20566443 -0.28896382 0.21163895 -0.06052407 1.79988340
189 -0.35419708 -0.17151137 0.27898396 -0.47597920 0.37177985
190 0.29295645 0.05599724 -0.37365345 0.51483152 -0.38848066
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192 -1.02546686 1.23232050 1.16656103 -0.92100392 -0.98236851
193 0.79483389 -1.28819815 -1.34018944 1.02712463 0.37673476
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195 0.33777010 0.10997705 -0.19965876 0.29040961 -0.25522477
196 -0.31684192 0.06601168 0.35938253 -0.39521834 -0.01013541
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198 0.20423767 -0.04869118 -0.35013152 0.34657471 -0.40214649
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 -0.02311770 -0.08100256 -0.05896858 0.02130848 -0.26095423
196 197 198 199 200
1 -0.40150376 4.24445166 5.26440407 6.17908864 8.03015438
2 -1.67375982 14.50543507 18.09568321 21.19389469 27.76489664
3 0.87685589 -3.19794182 -3.55926602 -3.23170444 -3.84574657
4 3.80808619 -3.73254266 -4.67527671 -5.34537052 -12.70607300
5 -2.19457335 -1.50047505 0.84532722 -0.31968214 0.92792200
6 6.05251857 -1.70838283 -1.02017341 1.74260222 1.12920937
7 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8 6.68730706 6.29396994 -0.35845658 2.39710972 -2.89515409
9 -17.63363839 6.87740183 4.77186311 -5.81819640 -4.74043885
10 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
11 -0.74500937 0.91728780 -0.02955595 0.83268627 1.28672927
12 -3.91933482 0.97421164 1.35329342 -1.22381575 0.87298519
13 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
14 0.48668409 -0.90781697 -1.06310759 -1.33040733 -1.68687128
15 0.05403622 0.28723228 0.09819593 -0.02298417 -0.14450514
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17 0.10714817 -0.90970172 -1.19390992 -0.95005767 -1.57402664
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19 0.41482937 -1.25287577 -1.48025912 -1.41548090 -1.74486381
20 -3.46006012 0.23381744 3.05640563 0.70270059 3.73073490
21 -2.29664553 2.01026435 2.80909970 2.98443736 6.79855517
22 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
23 3.45963864 0.00048804 -0.00582956 4.77942796 4.93597615
24 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
25 0.88281157 -1.25938878 -1.28656750 -0.95586571 -1.14988322
26 -1.05685416 -0.99832990 0.04460472 -0.20095703 0.27492037
27 2.25491260 -0.26889715 -0.08493762 0.87658561 0.25279384
28 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
29 -0.11067721 -0.19706397 0.60199379 -0.17561240 0.05719132
30 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
31 -0.81257331 -0.72201127 0.28806775 -0.22761752 0.21960942
32 4.68309784 -1.32040596 -0.82051380 0.57763454 0.35068691
33 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
34 1.97266400 -0.85990967 -0.56603734 0.63492887 0.31437001
35 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36 0.40150377 4.24445144 -5.26440421 6.17908851 -8.03015447
37 1.67375983 14.50543428 -18.09568365 21.19389425 -27.76489694
38 -0.87685590 -3.19794165 3.55926613 -3.23170439 3.84574662
39 -3.80808626 -3.73254253 4.67527683 -5.34537032 12.70607309
40 -2.19457335 1.50047515 0.84532718 0.31968217 0.92792200
41 -6.05251908 -1.70838281 1.02017347 1.74260219 -1.12920939
42 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
43 6.68730689 -6.29397019 -0.35845638 -2.39710980 -2.89515406
44 17.63363986 6.87740172 -4.77186333 -5.81819629 4.74043890
45 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
46 -0.74500945 -0.91728787 -0.02955592 -0.83268626 1.28672929
47 3.91933508 0.97421161 -1.35329345 -1.22381576 -0.87298518
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 -0.48668410 -0.90781688 1.06310761 -1.33040730 1.68687129
50 0.05403623 -0.28723229 0.09819594 0.02298417 -0.14450514
51 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
52 -0.10714810 -0.90970163 1.19390993 -0.95005764 1.57402665
53 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54 -0.41482937 -1.25287569 1.48025915 -1.41548087 1.74486383
55 3.46006030 0.23381735 -3.05640565 0.70270052 -3.73073492
56 -2.29664582 -2.01026430 2.80909977 -2.98443725 6.79855523
57 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
58 -3.45963869 0.00048813 0.00582955 4.77942789 -4.93597622
59 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
60 -0.88281161 -1.25938869 1.28656753 -0.95586570 1.14988323
61 -1.05685416 0.99832995 0.04460469 0.20095704 0.27492037
62 -2.25491274 -0.26889714 0.08493763 0.87658561 -0.25279385
63 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
64 -0.11067720 0.19706400 0.60199379 0.17561240 0.05719132
65 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
66 -0.81257330 0.72201131 0.28806773 0.22761753 0.21960942
67 -4.68309826 -1.32040592 0.82051383 0.57763452 -0.35068691
68 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
69 -1.97266418 -0.85990965 0.56603736 0.63492886 -0.31437002
70 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
71 -0.40150377 4.24445144 -5.26440421 -6.17908851 8.03015447
72 -1.67375983 14.50543428 -18.09568365 -21.19389425 27.76489694
73 0.87685590 -3.19794165 3.55926612 3.23170439 -3.84574662
74 3.80808626 -3.73254253 4.67527683 5.34537032 -12.70607309
75 2.19457335 1.50047515 0.84532718 -0.31968217 -0.92792200
76 -6.05251908 1.70838281 -1.02017347 1.74260219 -1.12920939
77 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
78 -6.68730689 -6.29397019 -0.35845638 2.39710980 2.89515406
79 17.63363986 -6.87740172 4.77186333 -5.81819629 4.74043890
80 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
81 0.74500945 -0.91728787 -0.02955592 0.83268626 -1.28672929
82 3.91933508 -0.97421161 1.35329345 -1.22381576 -0.87298518
83 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
84 0.48668410 -0.90781688 1.06310761 1.33040730 -1.68687129
85 0.05403623 0.28723229 -0.09819594 0.02298417 -0.14450514
86 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
87 0.10714810 -0.90970163 1.19390993 0.95005764 -1.57402665
88 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
89 0.41482937 -1.25287569 1.48025915 1.41548087 -1.74486383
90 -3.46006030 0.23381735 -3.05640565 -0.70270052 3.73073492
91 -2.29664582 2.01026430 -2.80909977 -2.98443725 6.79855523
92 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
93 3.45963869 0.00048813 0.00582955 -4.77942789 4.93597622
94 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
95 0.88281161 -1.25938869 1.28656753 0.95586570 -1.14988323
96 1.05685416 0.99832995 0.04460469 -0.20095704 -0.27492037
97 -2.25491274 0.26889714 -0.08493763 0.87658561 -0.25279385
98 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
99 0.11067720 0.19706400 0.60199379 -0.17561240 -0.05719132
100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
101 0.81257330 0.72201131 0.28806773 -0.22761753 -0.21960942
102 -4.68309826 1.32040592 -0.82051383 0.57763452 -0.35068691
103 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
104 -1.97266418 0.85990965 -0.56603736 0.63492886 -0.31437002
105 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
106 0.40150376 4.24445166 5.26440407 -6.17908864 -8.03015438
107 1.67375982 14.50543507 18.09568321 -21.19389469 -27.76489664
108 -0.87685589 -3.19794182 -3.55926602 3.23170444 3.84574658
109 -3.80808619 -3.73254266 -4.67527672 5.34537052 12.70607300
110 2.19457335 -1.50047505 0.84532722 0.31968214 -0.92792200
111 6.05251857 1.70838283 1.02017341 1.74260222 1.12920937
112 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113 -6.68730706 6.29396994 -0.35845658 -2.39710972 2.89515409
114 -17.63363839 -6.87740183 -4.77186311 -5.81819640 -4.74043885
115 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
116 0.74500937 0.91728780 -0.02955595 -0.83268627 -1.28672927
117 -3.91933482 -0.97421164 -1.35329342 -1.22381575 0.87298519
118 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
119 -0.48668409 -0.90781697 -1.06310759 1.33040733 1.68687128
120 0.05403622 -0.28723228 -0.09819593 -0.02298417 -0.14450514
121 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
122 -0.10714817 -0.90970172 -1.19390992 0.95005767 1.57402664
123 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124 -0.41482937 -1.25287577 -1.48025912 1.41548090 1.74486381
125 3.46006012 0.23381744 3.05640563 -0.70270059 -3.73073490
126 -2.29664553 -2.01026435 -2.80909970 2.98443736 6.79855517
127 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
128 -3.45963864 0.00048804 -0.00582956 -4.77942796 -4.93597615
129 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
130 -0.88281157 -1.25938878 -1.28656750 0.95586571 1.14988322
131 1.05685416 -0.99832990 0.04460472 0.20095703 -0.27492037
132 2.25491260 0.26889715 0.08493762 0.87658561 0.25279384
133 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
134 0.11067721 -0.19706397 0.60199379 0.17561240 -0.05719132
135 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
136 0.81257331 -0.72201127 0.28806775 0.22761752 -0.21960942
137 4.68309784 1.32040596 0.82051380 0.57763454 0.35068691
138 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
139 1.97266400 0.85990967 0.56603734 0.63492887 0.31437001
140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
141 -1.59952072 -0.45677484 -0.16989377 0.50050997 0.25232846
142 4.96428806 -6.90306792 -7.78140463 -7.50850161 -10.04409163
143 1.18422496 -0.37744963 -0.57442467 -0.37494278 -0.61101507
144 0.30215508 0.22010165 0.18588327 -0.01180189 -0.08695999
145 0.26806722 0.23864371 0.15189137 0.09470486 -0.06211444
146 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
147 -0.54582363 2.49855322 2.18830570 2.33507699 2.46220307
148 -1.31401695 2.57149247 2.78196398 1.84242351 2.32561323
149 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
150 -0.29653734 -0.26573764 -0.08580874 0.00355583 0.04707772
151 -0.03001483 -0.45261628 -0.35968233 -0.19759797 -0.02146252
152 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
153 -0.09831561 -0.30414229 -0.19680926 -0.04403677 0.02413742
154 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
155 -0.07766333 0.05386139 0.09381452 0.15815042 -0.00820624
156 1.59952073 -0.45677485 0.16989378 0.50050996 -0.25232846
157 -4.96428868 -6.90306777 7.78140488 -7.50850147 10.04409176
158 -1.18422499 -0.37744961 0.57442468 -0.37494277 0.61101508
159 0.30215509 -0.22010165 0.18588328 0.01180189 -0.08695999
160 -0.26806721 0.23864371 -0.15189138 0.09470486 0.06211444
161 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
162 -0.54582380 -2.49855320 2.18830579 -2.33507696 2.46220311
163 1.31401713 2.57149241 -2.78196407 1.84242348 -2.32561327
164 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
165 0.29653735 -0.26573765 0.08580875 0.00355583 -0.04707772
166 -0.03001481 0.45261628 -0.35968234 0.19759797 -0.02146252
167 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
168 0.09831560 -0.30414229 0.19680927 -0.04403677 -0.02413742
169 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
170 0.07766333 0.05386139 -0.09381452 0.15815042 0.00820624
171 -1.59952073 -0.45677485 0.16989378 -0.50050996 0.25232846
172 4.96428868 -6.90306777 7.78140488 7.50850147 -10.04409176
173 1.18422499 -0.37744961 0.57442468 0.37494277 -0.61101508
174 -0.30215509 -0.22010165 0.18588328 -0.01180189 0.08695999
175 -0.26806721 -0.23864371 0.15189138 0.09470486 0.06211444
176 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
177 0.54582380 -2.49855320 2.18830579 2.33507696 -2.46220311
178 1.31401713 -2.57149241 2.78196407 1.84242348 -2.32561327
179 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
180 -0.29653735 -0.26573765 0.08580875 -0.00355583 0.04707772
181 -0.03001481 -0.45261628 0.35968234 0.19759797 -0.02146252
182 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
183 -0.09831560 -0.30414229 0.19680927 0.04403677 0.02413742
184 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
185 -0.07766333 0.05386139 -0.09381452 -0.15815042 -0.00820624
186 1.59952072 -0.45677484 -0.16989377 -0.50050997 -0.25232846
187 -4.96428806 -6.90306792 -7.78140463 7.50850161 10.04409163
188 -1.18422496 -0.37744963 -0.57442467 0.37494278 0.61101507
189 -0.30215508 0.22010165 0.18588327 0.01180189 0.08695999
190 0.26806722 -0.23864371 -0.15189137 0.09470486 -0.06211444
191 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
192 0.54582363 2.49855322 2.18830570 -2.33507699 -2.46220307
193 -1.31401695 -2.57149247 -2.78196398 1.84242351 2.32561323
194 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
195 0.29653734 -0.26573764 -0.08580874 -0.00355583 -0.04707772
196 -0.03001483 0.45261628 0.35968233 -0.19759797 -0.02146252
197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
198 0.09831561 -0.30414229 -0.19680926 0.04403677 -0.02413742
199 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
200 0.07766333 0.05386139 0.09381452 -0.15815042 0.00820624
---------------------------------------
UHF spin-up orbital energies
---------------------------------------
1
1 -11.25065686
2 -11.25012300
3 -11.24915977
4 -11.24853170
5 -1.18516542
6 -0.94684700
7 -0.85171165
8 -0.71795894
9 -0.70523626
10 -0.56444214
11 -0.56314644
12 -0.54807478
13 -0.46089089
14 -0.34230087
15 -0.23977759
16 0.16083515
17 0.16575417
18 0.16761440
19 0.17723344
20 0.17890448
21 0.26151125
22 0.29702972
23 0.31617439
24 0.36369233
25 0.38124710
26 0.41305333
27 0.43905219
28 0.44358744
29 0.47571305
30 0.48290377
31 0.49262647
32 0.51394621
33 0.55966615
34 0.56314392
35 0.58155591
36 0.60309049
37 0.60611929
38 0.61075087
39 0.69866748
40 0.70521042
41 0.71345436
42 0.78197810
43 0.81933455
44 0.87321407
45 0.87900001
46 0.89740562
47 0.93515048
48 1.04336389
49 1.06148510
50 1.07442398
51 1.09895385
52 1.12345218
53 1.16375679
54 1.16575951
55 1.17806399
56 1.20025759
57 1.21931694
58 1.25628897
59 1.30286830
60 1.30785070
61 1.34709199
62 1.38162662
63 1.40467249
64 1.44794910
65 1.50366458
66 1.50445106
67 1.50557892
68 1.52027913
69 1.52229120
70 1.52936670
71 1.61043815
72 1.65104750
73 1.74585315
74 1.81707941
75 1.81891800
76 1.85074448
77 1.85114622
78 1.94509538
79 2.03367160
80 2.07937280
81 2.11934983
82 2.23239996
83 2.36778610
84 2.40166946
85 2.58870275
86 2.62048263
87 2.62172274
88 2.62840289
89 2.66706790
90 2.68193493
91 2.73468239
92 2.78022443
93 2.81029076
94 2.81239204
95 2.87195278
96 2.91481571
97 2.94594767
98 3.01049219
99 3.02093976
100 3.02540121
101 3.02598478
102 3.19972603
103 3.20452831
104 3.21266331
105 3.24100518
106 3.25916733
107 3.27847832
108 3.28345417
109 3.29420672
110 3.32528568
111 3.35716899
112 3.38060403
113 3.39471628
114 3.44103694
115 3.45669830
116 3.47052211
117 3.47136615
118 3.49381681
119 3.49564373
120 3.56572342
121 3.60381368
122 3.61057117
123 3.64233879
124 3.69650921
125 3.72155085
126 3.77726957
127 3.79112079
128 3.79502071
129 3.81386518
130 3.83491401
131 3.87549658
132 3.88539188
133 3.90180532
134 3.90600320
135 3.92245441
136 3.93894060
137 4.01031926
138 4.06588574
139 4.09351074
140 4.13823793
141 4.14224698
142 4.17750470
143 4.22443467
144 4.22871807
145 4.27568696
146 4.28198911
147 4.28788002
148 4.29514059
149 4.32381948
150 4.33232781
151 4.48964711
152 4.50040002
153 4.50651368
154 4.62669194
155 4.65367126
156 4.68467588
157 4.75527151
158 4.76981156
159 4.77590356
160 4.88684294
161 5.02005837
162 5.02392598
163 5.02551701
164 5.13132131
165 5.16303006
166 5.17806232
167 5.19367574
168 5.23690129
169 5.25285999
170 5.31791579
171 5.37958930
172 5.39867748
173 5.42644814
174 5.45350999
175 5.53680797
176 5.56087126
177 5.63859864
178 6.03430727
179 6.05117792
180 6.07139266
181 6.09560276
182 6.41923336
183 6.55431600
184 6.67432380
185 6.68169449
186 7.14611939
187 7.33970858
188 8.00447868
189 8.06186895
190 8.15188669
191 8.59095143
192 8.72323881
193 8.79482242
194 8.87212216
195 9.88074778
196 10.05599146
197 11.93712560
198 15.25584161
199 20.28219110
200 30.66109576
---------------------------------------
UHF spin-down orbital energies
---------------------------------------
1
1 -11.23995682
2 -11.23935610
3 -11.23846350
4 -11.23794477
5 -1.13721801
6 -0.88943018
7 -0.80278844
8 -0.69305182
9 -0.69052166
10 -0.55419562
11 -0.53167072
12 -0.44922829
13 -0.37949657
14 0.06053840
15 0.12979143
16 0.16415679
17 0.17336876
18 0.18165076
19 0.18355841
20 0.27286663
21 0.29848199
22 0.31000776
23 0.32182894
24 0.36819167
25 0.41336311
26 0.42017427
27 0.46550833
28 0.49690159
29 0.50619395
30 0.51199138
31 0.51848124
32 0.54013518
33 0.57600143
34 0.59181545
35 0.61361310
36 0.61659798
37 0.62568860
38 0.63427448
39 0.71824279
40 0.72367953
41 0.74105178
42 0.82402476
43 0.84019309
44 0.88060174
45 0.90656894
46 0.92474404
47 0.95075537
48 1.06321953
49 1.07143709
50 1.09008260
51 1.10564235
52 1.13234598
53 1.17900001
54 1.18647206
55 1.19893364
56 1.21667404
57 1.25344449
58 1.26163468
59 1.31209123
60 1.32904926
61 1.35186684
62 1.38520456
63 1.42022039
64 1.47339575
65 1.51178232
66 1.51502856
67 1.52765325
68 1.52995677
69 1.53575390
70 1.54367399
71 1.62508744
72 1.68213349
73 1.75155249
74 1.82412321
75 1.82953537
76 1.85675587
77 1.89256416
78 1.96146279
79 2.07692338
80 2.08611901
81 2.16208407
82 2.25434541
83 2.37185903
84 2.41147019
85 2.60133372
86 2.62933675
87 2.63936682
88 2.64772714
89 2.69734240
90 2.71883929
91 2.75234865
92 2.79346386
93 2.82650268
94 2.83493104
95 2.87837832
96 2.94408909
97 2.96865814
98 3.02708076
99 3.03030545
100 3.03092508
101 3.03943878
102 3.21003541
103 3.22116630
104 3.23614007
105 3.25873378
106 3.28177813
107 3.29779984
108 3.30098810
109 3.30840906
110 3.35229526
111 3.38114438
112 3.40715264
113 3.41113121
114 3.44790982
115 3.47719112
116 3.48532984
117 3.49875333
118 3.50861544
119 3.51438216
120 3.56983809
121 3.61354782
122 3.63247465
123 3.65178914
124 3.70298594
125 3.72672445
126 3.78248330
127 3.79919673
128 3.81141590
129 3.81789147
130 3.85979200
131 3.88136375
132 3.89606918
133 3.91722088
134 3.92313109
135 3.93606931
136 3.94537133
137 4.01246587
138 4.07739879
139 4.11126720
140 4.14006368
141 4.14435806
142 4.18031328
143 4.22805080
144 4.24093291
145 4.28173792
146 4.28997170
147 4.29775610
148 4.29789258
149 4.33214412
150 4.33895335
151 4.50270397
152 4.50650217
153 4.52077254
154 4.62973164
155 4.65531354
156 4.68486560
157 4.75868799
158 4.77674538
159 4.77715971
160 4.90684880
161 5.02545542
162 5.03621263
163 5.04298407
164 5.13396940
165 5.17023421
166 5.17837896
167 5.19892688
168 5.25287072
169 5.25689810
170 5.31974384
171 5.38150272
172 5.40919434
173 5.43758366
174 5.46229620
175 5.54461985
176 5.56478446
177 5.64116890
178 6.03714826
179 6.06051704
180 6.07406062
181 6.09931608
182 6.42615069
183 6.55773005
184 6.67719508
185 6.68837030
186 7.14954359
187 7.34266917
188 8.00897979
189 8.07138226
190 8.15571689
191 8.59958735
192 8.72742273
193 8.80401618
194 8.88147402
195 9.88467623
196 10.05936428
197 11.94238379
198 15.26151980
199 20.28665911
200 30.66469488
Total CPU time for UHF = 388.460 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 7202.000 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 | 0.401991 | 10.938732 |
| 2 | 0.409333 | 11.138514 |
| 3 | 0.418845 | 11.397365 |
| 4 | 0.420240 | 11.435309 |
| 5 | 0.422181 | 11.488135 |
| 6 | 0.504270 | 13.721875 |
| 7 | 0.504370 | 13.724600 |
| 8 | 0.505848 | 13.764834 |
| 9 | 0.511334 | 13.914093 |
| 10 | 0.511859 | 13.928386 |
| 11 | 0.513404 | 13.970421 |
| 12 | 0.520833 | 14.172577 |
| 13 | 0.522579 | 14.220101 |
| 14 | 0.544722 | 14.822644 |
| 15 | 0.544967 | 14.829300 |
| 16 | 0.553920 | 15.072936 |
| 17 | 0.559368 | 15.221188 |
| 18 | 0.561983 | 15.292346 |
| 19 | 0.563921 | 15.345079 |
| 20 | 0.577516 | 15.715001 |
-------------------------------------------------------------
*** 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| -306.145967 -305.854804| 11.778629 11.741920| 0.787583 0.778098| -296.869314 -296.718439|
| 2| -306.131440 -305.838458| 11.761821 11.716322| 0.804709 0.772975| -296.666599 -296.782037|
| 3| -306.105229 -305.814169| 11.735251 11.712978| 0.802740 0.809573| -296.684870 -296.331653|
| 4| -306.088138 -305.800053| 11.779708 11.695878| 0.731774 0.796092| -297.468049 -296.489061|
| 5| -32.249994 -30.945278| 4.437229 3.635391| 0.354489 0.529967| -30.677044 -29.018642|
| 6| -25.765019 -24.202628| 3.194795 2.301712| 0.654608 0.807630| -23.673682 -22.343696|
| 7| -23.176254 -21.844986| 2.196541 1.698537| 0.483335 0.876679| -22.114589 -20.355914|
| 8| -19.536658 -18.858901| 1.313866 1.015351| 0.882260 0.902415| -18.377486 -17.942632|
| 9| -19.190456 -18.790051| 1.120875 1.013664| 0.897126 0.901945| -18.184890 -17.875783|
| 10| -15.359253 -15.080431| 0.711545 0.678453| 0.920616 0.921159| -14.704193 -14.455468|
| 11| -15.323995 -14.467497| 1.721112 0.595557| 0.847541 0.919738| -13.865283 -13.919741|
| 12| -14.913874 -12.224124| 0.632198 0.202800| 0.919157 0.929417| -14.332785 -12.035638|
| 13| -12.541480 -10.326628| 0.245097 -1.057854| 0.928984 0.937719| -12.313788 -11.318598|
| 14| -9.314481 1.647334| 0.246838 -1.939382| 0.926864 0.939510| -9.085696 -0.174736|
| 15| -6.524680 3.531805| -0.249251 -1.901923| 0.936845 0.944141| -6.758191 1.736122|
| 16| 4.376547 4.466934| -0.627798 -0.633121| 0.978255 0.978383| 3.762401 3.847498|
| 17| 4.510401 4.717604| -0.986568 -0.648058| 0.945001 0.977565| 3.578093 4.084085|
| 18| 4.561020 4.942969| -0.666022 -0.588517| 0.976390 0.979690| 3.910723 4.366405|
| 19| 4.822768 4.994879| -0.586894 -0.549382| 0.979362 0.980769| 4.247986 4.456062|
| 20| 4.868239 7.425079| -0.550839 -1.235031| 0.980109 0.962813| 4.328357 6.235975|
| 21| 7.116084 8.122109| -1.213923 -2.195472| 0.962408 0.921345| 5.947795 6.099322|
| 22| 8.082590 8.435741| -1.114012 -1.142349| 0.965831 0.964498| 7.006643 7.333947|
| 23| 8.603543 8.757412| -0.831397 -0.839875| 0.974162 0.974228| 7.793628 7.939182|
| 24| 9.896572 10.019006| -1.029606 -1.033800| 0.966092 0.965745| 8.901878 9.020618|
| 25| 10.374262 11.248183| -1.222729 -1.512755| 0.960454 0.954706| 9.199887 9.803947|
| 26| 11.239754 11.433524| -1.413724 -1.333547| 0.954921 0.957732| 9.889758 10.156343|
| 27| 11.947219 12.667127| -1.477843 -1.745158| 0.948662 0.939058| 10.545245 11.028323|
| 28| 12.070629 13.521381| -1.176401 -2.030191| 0.958835 0.935632| 10.942655 11.621868|
| 29| 12.944811 13.774239| -1.306543 -1.758358| 0.953328 0.937256| 11.699246 12.126208|
| 30| 13.140481 13.931995| -1.564961 -1.526731| 0.947469 0.953685| 11.657729 12.475975|
| 31| 13.405049 14.108593| -1.183789 -1.327420| 0.957361 0.945728| 12.271736 12.853215|
| 32| 13.985189 14.697827| -1.580773 -2.377161| 0.954157 0.924609| 12.476884 12.499882|
| 33| 15.229292 15.673797| -1.662448 -1.782017| 0.935726 0.869336| 13.673696 14.124625|
| 34| 15.323927 16.104119| -1.660528 -1.469393| 0.899760 0.879642| 13.829850 14.811580|
| 35| 15.824942 16.697263| -1.383739 -2.025685| 0.875866 0.864569| 14.612972 14.945918|
| 36| 16.410928 16.778486| -1.088323 -1.145014| 0.887080 0.776704| 15.445499 15.889148|
| 37| 16.493346 17.025854| -1.957907 -2.171932| 0.880808 0.858510| 14.768805 15.161230|
| 38| 16.619378 17.259488| -1.974677 -6.944518| 0.843233 0.056197| 14.954264 16.869225|
| 39| 19.011710 19.544382| -1.883381 -2.319889| 0.922676 0.805950| 17.273960 17.674666|
| 40| 19.189753 19.692323| -2.197146 -2.806832| 0.880282 0.696481| 17.255645 17.737419|
| 41| 19.414082 20.165046| -2.710489 -2.196174| 0.826378 0.800738| 17.174193 18.406486|
| 42| 21.278708 22.422856| -1.834376 -1.465500| 0.894441 0.709623| 19.637967 21.382904|
| 43| 22.295229 22.862818| -1.480843 -2.311272| 0.844691 0.701305| 21.044374 21.241912|
| 44| 23.761365 23.962394| -1.735231 -1.647151| 0.814333 0.504884| 22.348310 23.130774|
| 45| 23.918809 24.668997| -1.949889 -2.066374| 0.656580 0.628379| 22.638550 23.370531|
| 46| 24.419651 25.163567| -1.899639 -1.882146| 0.634665 0.469219| 23.214017 24.280429|
| 47| 25.446741 25.871371| -1.927764 -1.813675| 0.736291 0.713995| 24.027345 24.576417|
| 48| 28.391377 28.931677| -3.018011 -3.424943| 0.541277 0.528917| 26.757796 27.120168|
| 49| 28.884481 29.155288| -1.999706 -2.248161| 0.393814 0.429738| 28.096968 28.189169|
| 50| 29.236566 29.662658| -2.063308 -2.318238| 0.331520 0.345248| 28.552538 28.862291|
| 51| 29.904057 30.086061| -2.079287 -1.684609| 0.427765 0.239012| 29.014611 29.683420|
| 52| 30.570691 30.812704| -1.748852 -1.654594| 0.349180 0.234168| 29.960027 30.425251|
| 53| 31.667435 32.082224| -3.345470 -2.312907| 0.230893 0.558827| 30.894988 30.789710|
| 54| 31.721932 32.285549| -2.323806 -3.028035| 0.597862 0.191709| 30.332616 31.705048|
| 55| 32.056754 32.624646| -2.969842 -4.047961| 0.176744 0.208165| 31.531854 31.782000|
| 56| 32.660673 33.107387| -2.361603 -2.583202| 0.442512 0.246369| 31.615635 32.470966|
| 57| 33.179304 34.107962| -2.738244 -3.295931| 0.394105 0.358621| 32.100150 32.925971|
| 58| 34.185364 34.330828| -2.911655 -2.955026| 0.332287 0.393806| 33.217858 33.167122|
| 59| 35.452852 35.703821| -3.060619 -2.919264| 0.365479 0.389471| 34.334260 34.566853|
| 60| 35.588430 36.165272| -2.824519 -3.135474| 0.323830 0.338925| 34.673768 35.102583|
| 61| 36.656240 36.786170| -2.259884 -2.258902| 0.267645 0.237117| 36.051394 36.250546|
| 62| 37.595975 37.693336| -3.060975 -3.252263| 0.345208 0.384123| 36.539304 36.444068|
| 63| 38.223085 38.646165| -3.330365 -3.226503| 0.353117 0.324777| 37.047077 37.598273|
| 64| 39.400702 40.093140| -2.726326 -3.256523| 0.164845 0.168329| 38.951281 39.544975|
| 65| 40.916797 41.137692| -2.654776 -3.122299| 0.306767 0.238607| 40.102399 40.392689|
| 66| 40.938199 41.226027| -2.650455 -2.785578| 0.124651 0.117669| 40.607816 40.898251|
| 67| 40.968889 41.569562| -3.208385 -3.471347| 0.243496 0.174761| 40.187661 40.962908|
| 68| 41.368902 41.632244| -2.415133 -2.616795| 0.317919 0.291944| 40.601086 40.868285|
| 69| 41.423654 41.789992| -3.070020 -2.934999| 0.171970 0.167545| 40.895703 41.298249|
| 70| 41.616188 42.005509| -3.168534 -2.163868| 0.182275 0.226198| 41.038642 41.516047|
| 71| 43.822254 44.220882| -3.117258 -3.160400| 0.308638 0.313280| 42.860150 43.230791|
| 72| 44.927291 45.773184| -3.060221 -2.880523| 0.241388 0.255794| 44.188590 45.036365|
| 73| 47.507084 47.662171| -2.740789 -2.933455| 0.203445 0.213813| 46.949483 47.034959|
| 74| 49.445249 49.636921| -4.073616 -4.274471| 0.147430 0.150339| 48.844677 48.994302|
| 75| 49.495280 49.784193| -3.522368 -3.505717| 0.162683 0.152037| 48.922251 49.251194|
| 76| 50.361322 50.524901| -4.227408 -2.413242| 0.113760 0.163619| 49.880411 50.130050|
| 77| 50.372254 51.499294| -2.919056 -4.206745| 0.137340 0.096048| 49.971352 51.095246|
| 78| 52.928741 53.374121| -2.831735 -3.190480| 0.085595 0.083646| 52.686358 53.107250|
| 79| 55.339023 56.515964| -3.048623 -4.533066| 0.100338 0.106657| 55.033131 56.032482|
| 80| 56.582616 56.766190| -2.388860 -2.340499| 0.075266 0.083247| 56.402817 56.571350|
| 81| 57.670446 58.833304| -5.255353 -6.209830| 0.095561 0.092453| 57.168241 58.259187|
| 82| 60.746697 61.343863| -4.002500 -4.075159| 0.080732 0.070153| 60.423566 61.057977|
| 83| 64.430742 64.541572| -3.140074 -2.958360| 0.102760 0.100597| 64.108068 64.243969|
| 84| 65.352755 65.619446| -2.768683 -3.772107| 0.086090 0.088118| 65.114400 65.287055|
| 85| 70.442190 70.785896| -5.055658 -4.484186| 0.068311 0.077878| 70.096834 70.436677|
| 86| 71.306964 71.547897| -2.788936 -2.910040| 0.096749 0.089950| 71.037138 71.286138|
| 87| 71.340710 71.820830| -3.025352 -1.821419| 0.107515 0.086886| 71.015439 71.662574|
| 88| 71.522486 72.048325| -2.173247 -2.539912| 0.103013 0.120721| 71.298613 71.741704|
| 89| 72.574614 73.398425| -1.417070 -0.152941| 0.092361 0.058658| 72.443732 73.389454|
| 90| 72.979167 73.983386| -1.677985 -2.491689| 0.079097 0.070576| 72.846443 73.807532|
| 91| 74.414498 74.895222| -3.674847 -3.780847| 0.092753 0.104911| 74.073644 74.498569|
| 92| 75.653760 76.014024| -3.365621 -3.001323| 0.078862 0.074449| 75.388341 75.790578|
| 93| 76.471907 76.913055| -2.366110 -2.919379| 0.084561 0.084549| 76.271825 76.666226|
| 94| 76.529086 77.142403| -2.373411 -3.066897| 0.115893 0.113536| 76.254024 76.794199|
| 95| 78.149816 78.324664| -2.699086 -2.340438| 0.111820 0.105886| 77.848004 78.076843|
| 96| 79.316175 80.112745| -2.468139 -2.501002| 0.108004 0.109511| 79.049607 79.838858|
| 97| 80.163319 80.781303| -2.463532 -3.216437| 0.129206 0.095607| 79.845015 80.473790|
| 98| 81.919665 82.371063| -2.624772 -2.580748| 0.095931 0.098455| 81.667869 82.116975|
| 99| 82.203958 82.458811| -3.267367 -3.969520| 0.082051 0.091269| 81.935868 82.096516|
|100| 82.325360 82.475672| -4.091265 -3.354688| 0.091601 0.094443| 81.950598 82.158845|
|101| 82.341240 82.707342| -2.430116 -3.139735| 0.088340 0.077881| 82.126563 82.462815|
|102| 87.068980 87.349513| -3.406602 -3.716162| 0.061372 0.072709| 86.859912 87.079313|
|103| 87.199657 87.652400| -3.616878 -1.841049| 0.120629 0.096022| 86.763357 87.475619|
|104| 87.421021 88.059857| -2.699712 -3.184421| 0.088226 0.114423| 87.182837 87.695487|
|105| 88.192243 88.674663| -4.071337 -4.087890| 0.099966 0.099736| 87.785248 88.266954|
|106| 88.686460 89.301732| -1.698027 -0.562795| 0.113339 0.074377| 88.494007 89.259873|
|107| 89.211939 89.737704| -3.748062 -3.850202| 0.094950 0.098318| 88.856060 89.359159|
|108| 89.347339 89.824461| -2.379070 -3.841462| 0.133598 0.072479| 89.029500 89.546037|
|109| 89.639931 90.026396| -4.121799 -2.476795| 0.083165 0.126729| 89.297142 89.712513|
|110| 90.485632 91.220600| -2.487497 -3.883770| 0.102682 0.124946| 90.230212 90.735339|
|111| 91.353221 92.005625| -2.443893 -2.824018| 0.125751 0.155017| 91.045899 91.567855|
|112| 91.990921 92.713346| -3.502599 -3.609384| 0.208334 0.169225| 91.261212 92.102549|
|113| 92.374935 92.821608| -2.682368 -2.225129| 0.174607 0.176351| 91.906575 92.429204|
|114| 93.635385 93.822405| -2.838964 -2.691361| 0.099670 0.112875| 93.352424 93.518617|
|115| 94.061552 94.619190| -2.893925 -3.415029| 0.174682 0.159454| 93.556037 94.074650|
|116| 94.437717 94.840656| -3.378120 -3.207016| 0.109702 0.099818| 94.067132 94.520538|
|117| 94.460684 95.205927| -2.959215 -3.511104| 0.144069 0.132376| 94.034352 94.741141|
|118| 95.071598 95.474289| -3.119577 -2.295064| 0.151663 0.125724| 94.598473 95.185743|
|119| 95.121311 95.631210| -2.142496 -2.597887| 0.131857 0.105986| 94.838807 95.355870|
|120| 97.028277 97.140242| -1.814443 -2.082609| 0.148936 0.164734| 96.758041 96.797165|
|121| 98.064765 98.329645| -3.155429 -2.544312| 0.070274 0.076545| 97.843019 98.134891|
|122| 98.248646 98.844670| -3.410645 -3.773094| 0.098123 0.100527| 97.913982 98.465371|
|123| 99.113087 99.370244| -3.211528 -3.000368| 0.103916 0.108129| 98.779359 99.045818|
|124| 100.587139 100.763380| -3.659116 -3.102102| 0.104251 0.128416| 100.205672 100.365020|
|125| 101.268557 101.409338| -1.956208 -2.185949| 0.102034 0.092625| 101.068958 101.206864|
|126| 102.784740 102.926613| -2.230823 -2.835117| 0.176256 0.243120| 102.391543 102.237341|
|127| 103.161651 103.381409| -2.540217 -2.868143| 0.074842 0.072353| 102.971537 103.173891|
|128| 103.267773 103.713909| -3.516489 -5.212176| 0.092621 0.069771| 102.942072 103.350249|
|129| 103.780558 103.890119| -3.190110 -3.158130| 0.122292 0.123202| 103.390433 103.501030|
|130| 104.353325 105.030290| -1.931938 -0.615716| 0.070999 0.051348| 104.216160 104.998674|
|131| 105.457634 105.617287| -2.575606 -3.733681| 0.096063 0.071610| 105.210213 105.349919|
|132| 105.726898 106.017442| -2.478323 -2.657890| 0.118175 0.110362| 105.434022 105.724113|
|133| 106.173531 106.593010| -2.975864 -3.361857| 0.060563 0.067659| 105.993304 106.365551|
|134| 106.287761 106.753835| -3.642540 -3.337653| 0.101205 0.113804| 105.919118 106.373996|
|135| 106.735421 107.105901| -2.824908 -3.474402| 0.133392 0.122233| 106.358600 106.681213|
|136| 107.184033 107.359022| -3.730348 -3.493053| 0.067011 0.067536| 106.934057 107.123116|
|137| 109.126345 109.184758| -3.161492 -2.712035| 0.124533 0.136646| 108.732634 108.814169|
|138| 110.638386 110.951672| -3.999212 -3.621523| 0.108707 0.125633| 110.203645 110.496691|
|139| 111.390101 111.873279| -2.870967 -2.885475| 0.149692 0.139327| 110.960341 111.471253|
|140| 112.607190 112.656871| -3.284483 -2.876738| 0.115861 0.103929| 112.226646 112.357895|
|141| 112.716282 112.773727| -2.686434 -1.913399| 0.091663 0.074869| 112.470034 112.630473|
|142| 113.675693 113.752118| -2.923166 -3.173469| 0.111698 0.119119| 113.349181 113.374098|
|143| 114.952722 115.051122| -4.029690 -3.008252| 0.077152 0.063238| 114.641824 114.860885|
|144| 115.069280 115.401662| -4.183210 -3.800943| 0.118331 0.146913| 114.574278 114.843256|
|145| 116.347368 116.512023| -2.945998 -2.758704| 0.124544 0.134273| 115.980461 116.141603|
|146| 116.518859 116.736076| -3.025691 -2.584995| 0.130574 0.106472| 116.123781 116.460847|
|147| 116.679158 116.947900| -4.798237 -2.842089| 0.076321 0.086811| 116.312954 116.701177|
|148| 116.876729 116.951614| -2.738721 -4.920591| 0.093092 0.083595| 116.621775 116.540275|
|149| 117.657121 117.883646| -2.880266 -2.817837| 0.111706 0.104536| 117.335377 117.589081|
|150| 117.888644 118.068935| -4.352774 -3.160114| 0.076685 0.109206| 117.554852 117.723832|
|151| 122.169521 122.524816| -4.042451 -2.961092| 0.086766 0.071638| 121.818772 122.312690|
|152| 122.462122 122.628170| -3.908584 -4.174045| 0.049064 0.044783| 122.270351 122.441244|
|153| 122.628483 123.016487| -3.529389 -2.897508| 0.077684 0.080313| 122.354307 122.783780|
|154| 125.898700 125.981415| -4.653186 -4.885150| 0.060045 0.061404| 125.619302 125.681445|
|155| 126.632845 126.677534| -3.790025 -4.118042| 0.066632 0.074563| 126.380309 126.370479|
|156| 127.476524 127.481686| -3.052548 -3.271478| 0.113209 0.109344| 127.130949 127.123971|
|157| 129.397529 129.490496| -2.532785 -2.331592| 0.079051 0.080524| 129.197310 129.302748|
|158| 129.793184 129.981862| -3.228874 -3.503701| 0.044069 0.047365| 129.650890 129.815909|
|159| 129.958955 129.993137| -5.256510 -4.181308| 0.056861 0.084003| 129.660067 129.641893|
|160| 132.977770 133.522157| -3.516699 -3.351947| 0.070292 0.062467| 132.730574 133.312772|
|161| 136.602746 136.749607| -1.471068 -0.988487| 0.084719 0.068850| 136.478119 136.681550|
|162| 136.707989 137.042326| -4.552855 -3.053959| 0.054902 0.087096| 136.458030 136.776338|
|163| 136.751283 137.226586| -2.946632 -3.644630| 0.081723 0.055100| 136.510476 137.025766|
|164| 139.630365 139.702423| -2.908126 -3.648676| 0.073267 0.087272| 139.417294 139.383996|
|165| 140.493204 140.689239| -2.020577 -3.427620| 0.046873 0.051625| 140.398493 140.512287|
|166| 140.902253 140.910869| -3.599881 -4.190748| 0.072769 0.082313| 140.640293 140.565914|
|167| 141.327115 141.470006| -1.891470 -1.471118| 0.082674 0.080701| 141.170740 141.351286|
|168| 142.503342 142.937893| -1.601891 -1.614146| 0.070504 0.071298| 142.390402 142.822808|
|169| 142.937601 143.047483| -1.547984 -2.573108| 0.049061 0.045634| 142.861656 142.930063|
|170| 144.707859 144.757603| -1.566709 -1.972612| 0.082461 0.080182| 144.578667 144.599434|
|171| 146.386081 146.438148| -0.923064 -0.488924| 0.058090 0.053980| 146.332461 146.411756|
|172| 146.905497 147.191675| -1.380818 -5.246387| 0.054654 0.052887| 146.830029 146.914207|
|173| 147.661175 147.964188| 2.782107 1.547127| 0.034248 0.042257| 147.756458 148.029565|
|174| 148.397566 148.636651| -2.168884 -3.541042| 0.063686 0.065349| 148.259439 148.405246|
|175| 150.664219 150.876791| -3.236239 -3.087188| 0.048137 0.049294| 150.508435 150.724612|
|176| 151.319015 151.425498| -1.968441 -1.330118| 0.062335 0.061276| 151.196312 151.343994|
|177| 153.434084 153.504024| -0.945646 -0.279428| 0.064676 0.056292| 153.372924 153.488295|
|178| 164.201865 164.279172| -3.140039 -3.114621| 0.062143 0.058684| 164.006732 164.096393|
|179| 164.660938 164.915069| 1.380559 2.060982| 0.043587 0.038891| 164.721113 164.995221|
|180| 165.211009 165.283608| -3.166173 -3.011447| 0.049948 0.048757| 165.052864 165.136778|
|181| 165.869800 165.970844| -2.530649 -2.480082| 0.049496 0.050277| 165.744543 165.846152|
|182| 174.676237 174.864467| -3.289655 -2.978477| 0.058692 0.054944| 174.483160 174.700817|
|183| 178.352023 178.444924| -1.713812 -1.369254| 0.075487 0.075649| 178.222653 178.341342|
|184| 181.617601 181.695733| -0.238704 -0.320935| 0.052091 0.054341| 181.605167 181.678293|
|185| 181.818168 181.999826| -0.907545 -0.896381| 0.082700 0.089667| 181.743114 181.919450|
|186| 194.455813 194.548990| -2.318121 -2.246313| 0.081233 0.087491| 194.267505 194.352457|
|187| 199.723643 199.804205| 0.783987 0.420609| 0.051252 0.047611| 199.763824 199.824231|
|188| 217.812959 217.935441| -1.320472 -1.275381| 0.120807 0.114684| 217.653438 217.789175|
|189| 219.374628 219.633498| -2.138314 -2.713064| 0.098053 0.083975| 219.164961 219.405669|
|190| 221.824136 221.928361| -0.799132 -0.658448| 0.082383 0.077033| 221.758301 221.877638|
|191| 233.771696 234.006691| -0.090236 -0.411478| 0.076158 0.071962| 233.764823 233.977080|
|192| 237.371419 237.485269| -0.866809 -0.718443| 0.128846 0.115828| 237.259733 237.402053|
|193| 239.319308 239.569483| -3.260537 -3.077600| 0.125513 0.103771| 238.910067 239.250118|
|194| 241.422741 241.677218| -3.316394 -3.746808| 0.114965 0.104551| 241.041473 241.285487|
|195| 268.868842 268.975740| -0.200964 -0.395363| 0.089548 0.084284| 268.850846 268.942418|
|196| 273.637465 273.729245| 0.470821 0.495355| 0.089508 0.091557| 273.679608 273.774598|
|197| 324.825733 324.968815| -0.768940 -0.962460| 0.181982 0.142885| 324.685799 324.831294|
|198| 415.132595 415.287107| -0.239633 -0.165469| 0.197416 0.202912| 415.085288 415.253531|
|199| 551.906531 552.028112| -2.163491 -1.961332| 0.240647 0.258922| 551.385895 551.520279|
|200| 834.330913 834.428849| 1.986886 2.435751| 0.067215 0.053461| 834.464460 834.559068|
--------------------------------------------------------------------------------------------------------------------------------
UG0W0 HOMO energy: -6.758191 eV
UG0W0 LUMO energy: -0.174736 eV
UG0W0 HOMO-LUMO gap : 6.583455 eV
--------------------------------------------------------------------------------------------------------------------------------
RPA@UG0W0 total energy : -154.539994 au
RPA@UG0W0 correlation energy: -0.873002 au
GM@UG0W0 total energy : -155.210431 au
GM@UG0W0 correlation energy: -1.543439 au
--------------------------------------------------------------------------------------------------------------------------------
-------------------------------------------------------------
BSE@UGW calculation: spin-flip manifold
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | -0.038253 | -1.040926 |
| 2 | 0.014615 | 0.397693 |
| 3 | 0.061130 | 1.663441 |
| 4 | 0.128583 | 3.498910 |
| 5 | 0.174839 | 4.757609 |
| 6 | 0.183205 | 4.985254 |
| 7 | 0.205460 | 5.590864 |
| 8 | 0.209279 | 5.694779 |
| 9 | 0.228375 | 6.214402 |
| 10 | 0.234206 | 6.373073 |
| 11 | 0.239921 | 6.528579 |
| 12 | 0.240808 | 6.552706 |
| 13 | 0.248069 | 6.750297 |
| 14 | 0.258015 | 7.020950 |
| 15 | 0.265152 | 7.215143 |
| 16 | 0.265957 | 7.237045 |
| 17 | 0.272495 | 7.414959 |
| 18 | 0.276030 | 7.511167 |
| 19 | 0.286263 | 7.789615 |
| 20 | 0.295862 | 8.050826 |
-------------------------------------------------------------
-------------------------------------------------------------
Excitation n. 1: -1.040926 eV f = 0.0000 <S**2> = 0.0418
-------------------------------------------------------------
14A -> 15B = 0.156807
15A -> 14B = -0.979546
-------------------------------------------------------------
Excitation n. 2: 0.397693 eV f = 0.0000 <S**2> = 2.0265
-------------------------------------------------------------
14A -> 14B = 0.714158
15A -> 15B = -0.689385
-------------------------------------------------------------
Excitation n. 3: 1.663441 eV f = 0.0000 <S**2> = 0.0381
-------------------------------------------------------------
14A -> 14B = -0.692078
15A -> 15B = -0.716791
-------------------------------------------------------------
Excitation n. 4: 3.498910 eV f = 0.0000 <S**2> = 0.0450
-------------------------------------------------------------
14A -> 15B = -0.976461
14A -> 32B = 0.101295
15A -> 14B = -0.168722
-------------------------------------------------------------
Excitation n. 5: 4.757609 eV f = 0.0000 <S**2> = 1.0346
-------------------------------------------------------------
13A -> 14B = -0.975917
15A -> 17B = -0.107680
15A -> 20B = 0.119712
-------------------------------------------------------------
Excitation n. 6: 4.985254 eV f = 0.0000 <S**2> = 1.0200
-------------------------------------------------------------
11A -> 14B = -0.751989
15A -> 21B = 0.640161
15A -> 38B = 0.110097
-------------------------------------------------------------
Excitation n. 7: 5.590864 eV f = 0.0000 <S**2> = 1.0227
-------------------------------------------------------------
13A -> 14B = -0.157539
15A -> 17B = 0.850642
15A -> 20B = -0.471112
15A -> 33B = 0.106359
-------------------------------------------------------------
Excitation n. 8: 5.694779 eV f = 0.0000 <S**2> = 1.0214
-------------------------------------------------------------
15A -> 16B = -0.985384
-------------------------------------------------------------
Excitation n. 9: 6.214402 eV f = 0.0000 <S**2> = 1.0233
-------------------------------------------------------------
15A -> 18B = -0.970540
15A -> 23B = 0.173529
-------------------------------------------------------------
Excitation n. 10: 6.373073 eV f = 0.0000 <S**2> = 1.0359
-------------------------------------------------------------
12A -> 14B = 0.936258
15A -> 19B = -0.303805
-------------------------------------------------------------
Excitation n. 11: 6.528579 eV f = 0.0000 <S**2> = 1.0247
-------------------------------------------------------------
12A -> 14B = -0.315668
14A -> 16B = -0.193606
15A -> 19B = -0.908468
15A -> 29B = 0.150453
-------------------------------------------------------------
Excitation n. 12: 6.552706 eV f = 0.0000 <S**2> = 1.0354
-------------------------------------------------------------
10A -> 14B = 0.514008
13A -> 15B = 0.842813
-------------------------------------------------------------
Excitation n. 13: 6.750297 eV f = 0.0000 <S**2> = 1.0191
-------------------------------------------------------------
11A -> 14B = -0.646159
15A -> 21B = -0.757786
-------------------------------------------------------------
Excitation n. 14: 7.020950 eV f = 0.0000 <S**2> = 1.0219
-------------------------------------------------------------
14A -> 18B = 0.141024
15A -> 17B = -0.485747
15A -> 20B = -0.841123
15A -> 27B = 0.106690
15A -> 35B = 0.112155
-------------------------------------------------------------
Excitation n. 15: 7.215143 eV f = 0.0000 <S**2> = 1.0193
-------------------------------------------------------------
11A -> 15B = -0.742821
14A -> 21B = -0.646484
14A -> 38B = -0.114609
-------------------------------------------------------------
Excitation n. 16: 7.237045 eV f = 0.0000 <S**2> = 1.0305
-------------------------------------------------------------
10A -> 14B = -0.844103
13A -> 15B = 0.515424
-------------------------------------------------------------
Excitation n. 17: 7.414959 eV f = 0.0000 <S**2> = 2.0093
-------------------------------------------------------------
13A -> 17B = 0.990371
13A -> 33B = -0.109723
-------------------------------------------------------------
Excitation n. 18: 7.511167 eV f = 0.0000 <S**2> = 1.0217
-------------------------------------------------------------
12A -> 15B = -0.123806
15A -> 22B = 0.980717
-------------------------------------------------------------
Excitation n. 19: 7.789615 eV f = 0.0000 <S**2> = 1.0227
-------------------------------------------------------------
14A -> 17B = 0.822061
14A -> 20B = -0.532001
14A -> 33B = 0.101457
15A -> 23B = -0.119108
-------------------------------------------------------------
Excitation n. 20: 8.050826 eV f = 0.0000 <S**2> = 1.0223
-------------------------------------------------------------
14A -> 16B = 0.966101
15A -> 19B = -0.212047
Thomas-Reiche-Kuhn sum rule = 0.000000
*** dynamical TDA activated ***
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 6.583455 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 -1.040926 -1.408406 -0.367480 1.028861
2 0.397693 -0.005713 -0.403406 1.033112
3 1.663441 1.474682 -0.188759 1.017639
4 3.498910 3.212623 -0.286287 1.023575
5 4.757609 4.417208 -0.340401 1.029271
6 4.985254 4.464579 -0.520674 1.045128
7 5.590864 5.450847 -0.140018 1.012521
8 5.694779 5.630970 -0.063809 1.006044
9 6.214402 6.149694 -0.064708 1.006213
10 6.373073 5.999837 -0.373236 1.031680
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
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 = -153.6669919628
-------------------------------------------------------------------------------
Total CPU time for G0W0 = ********* seconds
Total CPU time for QuAcK = ********* seconds
Reference in New Issue Copy Permalink