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BSEdyn/Data/HCl_aVTZ.out

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corrected triplets
2020-06-10 10:18:44 +02:00
******************************************************************************************
* QuAcK QuAcK QuAcK *
* __ __ __ __ __ __ __ __ __ *
* <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ <(o )___ *
* ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / ( ._> / *
*|--------------------------------------------------------------------------------------|*
******************************************************************************************
----------------------
Number of atoms 2
----------------------
----------------------
Number of spin-up electron 9
Number of spin-down electron 9
Total number of electron 18
----------------------
----------------------
Number of core electron 0
Number of Rydberg electron 0
----------------------
------------------
Molecular geometry
------------------
Atom n. 1
Z = 1.0000000000
Atom coordinates: 0.0000000000 0.0000000000 -0.0248978300
Atom n. 2
Z = 17.0000000000
Atom coordinates: 0.0000000000 0.0000000000 2.3848314000
------------------
Nuclear repulsion energy = 7.0547345272
------------------
Gaussian basis set
------------------
Atom n. 1
number of shells 9
------------------
s-type shell with K = 3
Exponents Contraction
33.8700000000 0.0060680000
5.0950000000 0.0453080000
1.1590000000 0.2028220000
s-type shell with K = 1
Exponents Contraction
0.3258000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1027000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0252600000 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
p-type shell with K = 1
Exponents Contraction
0.1020000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0570000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.2470000000 1.0000000000
------------------
Atom n. 2
number of shells 16
------------------
s-type shell with K = 13
Exponents Contraction
**************** 0.0000492970
68330.0000000000 0.0003830290
15550.0000000000 0.0020085400
4405.0000000000 0.0083855800
1439.0000000000 0.0294703000
520.4000000000 0.0878325000
203.1000000000 0.2114730000
83.9600000000 0.3653640000
36.2000000000 0.3408840000
15.8300000000 0.1021330000
6.3340000000 0.0031167500
2.6940000000 0.0010575100
0.4313000000 0.0001561360
s-type shell with K = 13
Exponents Contraction
**************** -0.0000138304
68330.0000000000 -0.0001072790
15550.0000000000 -0.0005650830
4405.0000000000 -0.0023613500
1439.0000000000 -0.0084588600
520.4000000000 -0.0259638000
203.1000000000 -0.0686362000
83.9600000000 -0.1418740000
36.2000000000 -0.1993190000
15.8300000000 -0.0195662000
6.3340000000 0.4997410000
2.6940000000 0.5637360000
0.4313000000 -0.0083509100
s-type shell with K = 13
Exponents Contraction
**************** 0.0000041855
68330.0000000000 0.0000324395
15550.0000000000 0.0001711050
4405.0000000000 0.0007141760
1439.0000000000 0.0025670500
520.4000000000 0.0078855200
203.1000000000 0.0210867000
83.9600000000 0.0442264000
36.2000000000 0.0651670000
15.8300000000 0.0060301200
6.3340000000 -0.2064950000
2.6940000000 -0.4058710000
0.4313000000 0.7256610000
s-type shell with K = 1
Exponents Contraction
0.9768000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.1625000000 1.0000000000
s-type shell with K = 1
Exponents Contraction
0.0591000000 1.0000000000
p-type shell with K = 7
Exponents Contraction
663.3000000000 0.0024044800
156.8000000000 0.0192148000
49.9800000000 0.0885097000
18.4200000000 0.2560200000
7.2400000000 0.4369270000
2.9220000000 0.3503340000
0.3818000000 -0.0045842300
p-type shell with K = 7
Exponents Contraction
663.3000000000 -0.0006521450
156.8000000000 -0.0051944500
49.9800000000 -0.0246938000
18.4200000000 -0.0728167000
7.2400000000 -0.1340300000
2.9220000000 -0.0947742000
0.3818000000 0.5646670000
p-type shell with K = 1
Exponents Contraction
1.0220000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.1301000000 1.0000000000
p-type shell with K = 1
Exponents Contraction
0.0419000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
1.0460000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.3440000000 1.0000000000
d-type shell with K = 1
Exponents Contraction
0.1350000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.7060000000 1.0000000000
f-type shell with K = 1
Exponents Contraction
0.3120000000 1.0000000000
------------------
Number of shells 25
------------------
------------------
Number of basis functions 84
------------------
Nuclear Coordinates (Angstrom)
------------------------------
-----------------------------------------------------------------------
Center Atomic Element Coordinates (Angstroms)
Number X Y Z
-----------------------------------------------------------------------
1 1 H 0.000000 0.000000 -0.013175
2 17 Cl 0.000000 0.000000 1.261999
-----------------------------------------------------------------------
Nuclear repulsion :
7.05473401598
Atomic Basis set
----------------
-----------------------------------------------------------------------
# Angular Coordinates (Bohr) Exponents Coefficients
Momentum X Y Z
-----------------------------------------------------------------------
1-4 S 0.0000 0.0000 -0.0249 3.38700000e+01 6.06800000e-03
5.09500000e+00 4.53080000e-02
1.15900000e+00 2.02822000e-01
3.25800000e-01 1.00000000e+00
1.02700000e-01 1.00000000e+00
2.52600000e-02 1.00000000e+00
-----------------------------------------------------------------------
5-13 P 0.0000 0.0000 -0.0249 1.40700000e+00 1.00000000e+00
3.88000000e-01 1.00000000e+00
1.02000000e-01 1.00000000e+00
-----------------------------------------------------------------------
14-25 D 0.0000 0.0000 -0.0249 1.05700000e+00 1.00000000e+00
2.47000000e-01 1.00000000e+00
-----------------------------------------------------------------------
26-31 S 0.0000 0.0000 2.3848 4.56100000e+05 4.92970000e-05
6.83300000e+04 3.83029000e-04
1.55500000e+04 2.00854000e-03
4.40500000e+03 8.38558000e-03
1.43900000e+03 2.94703000e-02
5.20400000e+02 8.78325000e-02
2.03100000e+02 2.11473000e-01
8.39600000e+01 3.65364000e-01
3.62000000e+01 3.40884000e-01
1.58300000e+01 1.02133000e-01
6.33400000e+00 3.11675000e-03
2.69400000e+00 1.05751000e-03
4.31300000e-01 1.56136000e-04
4.56100000e+05 -1.38304000e-05
6.83300000e+04 -1.07279000e-04
1.55500000e+04 -5.65083000e-04
4.40500000e+03 -2.36135000e-03
1.43900000e+03 -8.45886000e-03
5.20400000e+02 -2.59638000e-02
2.03100000e+02 -6.86362000e-02
8.39600000e+01 -1.41874000e-01
3.62000000e+01 -1.99319000e-01
1.58300000e+01 -1.95662000e-02
6.33400000e+00 4.99741000e-01
2.69400000e+00 5.63736000e-01
4.31300000e-01 -8.35091000e-03
4.56100000e+05 4.18546000e-06
6.83300000e+04 3.24395000e-05
1.55500000e+04 1.71105000e-04
4.40500000e+03 7.14176000e-04
1.43900000e+03 2.56705000e-03
5.20400000e+02 7.88552000e-03
2.03100000e+02 2.10867000e-02
8.39600000e+01 4.42264000e-02
3.62000000e+01 6.51670000e-02
1.58300000e+01 6.03012000e-03
6.33400000e+00 -2.06495000e-01
2.69400000e+00 -4.05871000e-01
4.31300000e-01 7.25661000e-01
9.76800000e-01 1.00000000e+00
1.62500000e-01 1.00000000e+00
5.91000000e-02 1.00000000e+00
-----------------------------------------------------------------------
32-46 P 0.0000 0.0000 2.3848 6.63300000e+02 2.40448000e-03
1.56800000e+02 1.92148000e-02
4.99800000e+01 8.85097000e-02
1.84200000e+01 2.56020000e-01
7.24000000e+00 4.36927000e-01
2.92200000e+00 3.50334000e-01
3.81800000e-01 -4.58423000e-03
6.63300000e+02 -6.52145000e-04
1.56800000e+02 -5.19445000e-03
4.99800000e+01 -2.46938000e-02
1.84200000e+01 -7.28167000e-02
7.24000000e+00 -1.34030000e-01
2.92200000e+00 -9.47742000e-02
3.81800000e-01 5.64667000e-01
1.02200000e+00 1.00000000e+00
1.30100000e-01 1.00000000e+00
4.19000000e-02 1.00000000e+00
-----------------------------------------------------------------------
47-64 D 0.0000 0.0000 2.3848 1.04600000e+00 1.00000000e+00
3.44000000e-01 1.00000000e+00
1.35000000e-01 1.00000000e+00
-----------------------------------------------------------------------
65-84 F 0.0000 0.0000 2.3848 7.06000000e-01 1.00000000e+00
3.12000000e-01 1.00000000e+00
-----------------------------------------------------------------------
325 significant shell pairs computed in 0.241929 seconds
1
2
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4
7
10
13
19
25
26
27
28
29
30
31
34
37
40
43
46
52
58
64
74
Computed ERIs in 8.729932 seconds
Scaling integrals by 1.0000000000000000
Total CPU time for reading integrals = 2.184 seconds
************************************************
| Restricted Hartree-Fock calculation |
************************************************
----------------------------------------------------
| RHF calculation |
----------------------------------------------------
| # | HF energy | Conv | HL Gap |
----------------------------------------------------
| 1 | -399.6443108764 | 1.784834 | 0.017376 |
| 2 | -477.8451360449 | 2.424661 | 0.140157 |
| 3 | -462.9890740125 | 0.862634 | 0.252750 |
| 4 | -464.1573093232 | 0.370736 | 0.458484 |
| 5 | -461.3719190822 | 0.103077 | 0.505098 |
| 6 | -460.1886261414 | 0.008824 | 0.505563 |
| 7 | -460.1135845444 | 0.000705 | 0.506115 |
| 8 | -460.1078718032 | 0.000045 | 0.506163 |
| 9 | -460.1079566268 | 0.000013 | 0.506166 |
| 10 | -460.1079610423 | 0.000005 | 0.506167 |
| 11 | -460.1079617634 | 0.000001 | 0.506167 |
| 12 | -460.1079576115 | 0.000000 | 0.506167 |
| 13 | -460.1079580408 | 0.000000 | 0.506167 |
----------------------------------------------------
-----------------------------------------
Summary
-----------------------------------------
One-electron energy = -649.8254047789
Kinetic energy = 460.0663243049
Potential energy = -1109.8917290838
-----------------------------------------
Two-electron energy = 182.6627122109
Coulomb energy = 210.5540564848
Exchange energy = -27.8913442738
-----------------------------------------
Electronic energy = -467.1626925680
Nuclear repulsion = 7.0547345272
Hartree-Fock energy = -460.1079580408
-----------------------------------------
HF HOMO energy (eV) = -12.981275
HF LUMO energy (eV) = 0.792223
HF HOMO-LUMO gap (eV) = 13.773498
-----------------------------------------
---------------------------------------
MO coefficients
---------------------------------------
1 2 3 4 5
1 0.00000721 0.00069890 0.00158317 0.00000000 0.00000000
2 -0.00007070 0.00160721 0.00144783 0.00000000 0.00000000
3 -0.00019407 0.00051231 0.00506631 0.00000000 0.00000000
4 -0.00001771 0.00028122 0.00002634 0.00000000 0.00000000
5 0.00000000 0.00000000 0.00000000 -0.00000105 0.00000715
6 0.00000000 0.00000000 0.00000000 0.00000715 0.00000105
7 -0.00000342 0.00008975 -0.00005514 0.00000000 0.00000000
8 0.00000000 0.00000000 0.00000000 0.00004858 -0.00032922
9 0.00000000 0.00000000 0.00000000 -0.00032922 -0.00004858
10 -0.00002973 0.00037329 0.00018833 0.00000000 0.00000000
11 0.00000000 0.00000000 0.00000000 0.00002867 -0.00019432
12 0.00000000 0.00000000 0.00000000 -0.00019432 -0.00002867
13 -0.00005696 0.00019561 0.00156326 0.00000000 0.00000000
14 0.00000376 -0.00005920 0.00001701 0.00000000 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 0.00000000 -0.00000553 0.00003747
17 0.00000376 -0.00005920 0.00001701 0.00000000 0.00000000
18 0.00000000 0.00000000 0.00000000 0.00003747 0.00000553
19 0.00000256 -0.00021022 -0.00031554 0.00000000 0.00000000
20 0.00000827 -0.00009823 0.00010230 0.00000000 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 0.00000000 0.00003448 -0.00023367
23 0.00000827 -0.00009823 0.00010230 0.00000000 0.00000000
24 0.00000000 0.00000000 0.00000000 -0.00023367 -0.00003448
25 0.00000058 -0.00007910 0.00008619 0.00000000 0.00000000
26 0.99998346 -0.00042835 -0.00014857 0.00000000 0.00000000
27 -0.00017513 0.99611806 -0.00404431 0.00000000 0.00000000
28 -0.00050017 -0.00866668 0.00269590 0.00000000 0.00000000
29 -0.00048420 0.08648058 -0.00038892 0.00000000 0.00000000
30 0.00041988 -0.02303105 0.00180096 0.00000000 0.00000000
31 0.00014314 -0.00277680 -0.00011640 0.00000000 0.00000000
32 0.00000000 0.00000000 0.00000000 0.14670916 -0.99428513
33 0.00000000 0.00000000 0.00000000 -0.99428513 -0.14670916
34 -0.00015942 -0.00392674 -1.00523446 0.00000000 0.00000000
35 0.00000000 0.00000000 0.00000000 0.00228943 -0.01551607
36 0.00000000 0.00000000 0.00000000 -0.01551607 -0.00228943
37 -0.00033446 -0.00097429 -0.02040288 0.00000000 0.00000000
38 0.00000000 0.00000000 0.00000000 0.00812643 -0.05507490
39 0.00000000 0.00000000 0.00000000 -0.05507490 -0.00812643
40 0.00009547 -0.00081400 -0.05748637 0.00000000 0.00000000
41 0.00000000 0.00000000 0.00000000 -0.00009714 0.00065835
42 0.00000000 0.00000000 0.00000000 0.00065835 0.00009714
43 -0.00015459 0.00021907 0.00433171 0.00000000 0.00000000
44 0.00000000 0.00000000 0.00000000 0.00000781 -0.00005294
45 0.00000000 0.00000000 0.00000000 -0.00005294 -0.00000781
46 -0.00000924 0.00010626 0.00006736 0.00000000 0.00000000
47 0.00009297 0.00276528 -0.00124502 0.00000000 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00000000 -0.00008093 0.00054847
50 0.00009297 0.00276528 -0.00124502 0.00000000 0.00000000
51 0.00000000 0.00000000 0.00000000 0.00054847 0.00008093
52 0.00010080 0.00376524 -0.00015246 0.00000000 0.00000000
53 -0.00007924 0.00879672 -0.00155358 0.00000000 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 0.00000000 0.00000000 0.00000000 0.00007676 -0.00052019
56 -0.00007924 0.00879672 -0.00155358 0.00000000 0.00000000
57 0.00000000 0.00000000 0.00000000 -0.00052019 -0.00007676
58 -0.00004902 0.00751742 -0.00203702 0.00000000 0.00000000
59 -0.00005451 0.00264885 -0.00105370 0.00000000 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00000000 0.00000370 -0.00002509
62 -0.00005451 0.00264885 -0.00105370 0.00000000 0.00000000
63 0.00000000 0.00000000 0.00000000 -0.00002509 -0.00000370
64 -0.00001473 0.00257364 -0.00250347 0.00000000 0.00000000
65 0.00000000 0.00000000 0.00000000 -0.00072385 0.00490569
66 0.00000000 0.00000000 0.00000000 0.00219389 0.00032371
67 0.00001958 0.00035422 0.00321492 0.00000000 0.00000000
68 0.00000000 0.00000000 0.00000000 -0.00032371 0.00219389
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 0.00000000 -0.00027255 0.00184716
71 0.00000000 0.00000000 0.00000000 0.00490569 0.00072385
72 0.00001958 0.00035422 0.00321492 0.00000000 0.00000000
73 0.00000000 0.00000000 0.00000000 0.00184716 0.00027255
74 0.00004585 0.00040513 0.00564248 0.00000000 0.00000000
75 0.00000000 0.00000000 0.00000000 0.00007096 -0.00048089
76 0.00000000 0.00000000 0.00000000 -0.00021506 -0.00003173
77 0.00003772 -0.00002219 -0.00064468 0.00000000 0.00000000
78 0.00000000 0.00000000 0.00000000 0.00003173 -0.00021506
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.00000000 0.00000000 -0.00002669 0.00018089
81 0.00000000 0.00000000 0.00000000 -0.00048089 -0.00007096
82 0.00003772 -0.00002219 -0.00064468 0.00000000 0.00000000
83 0.00000000 0.00000000 0.00000000 0.00018089 0.00002669
84 0.00005540 0.00066683 0.00011741 0.00000000 0.00000000
6 7 8 9 10
1 0.36502003 0.66266354 0.00000000 0.00000000 0.00627958
2 0.10298473 0.24438416 0.00000000 0.00000000 0.16321257
3 0.02945611 0.08105692 0.00000000 0.00000000 1.26168180
4 0.00007670 0.00158179 0.00000000 0.00000000 2.00175804
5 0.00000000 0.00000000 -0.00023694 -0.00657505 0.00000000
6 0.00000000 0.00000000 0.00657505 -0.00023694 0.00000000
7 0.01154788 0.01335585 0.00000000 0.00000000 -0.00690410
8 0.00000000 0.00000000 -0.00072384 -0.02008664 0.00000000
9 0.00000000 0.00000000 0.02008664 -0.00072384 0.00000000
10 0.01758076 0.01675493 0.00000000 0.00000000 0.07950527
11 0.00000000 0.00000000 -0.00049613 -0.01376778 0.00000000
12 0.00000000 0.00000000 0.01376778 -0.00049613 0.00000000
13 0.00464791 -0.00366246 0.00000000 0.00000000 0.41655306
14 0.00027624 0.00067507 0.00000000 0.00000000 -0.00396040
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.00000000 0.00000000 -0.00011414 -0.00316742 0.00000000
17 0.00027624 0.00067507 0.00000000 0.00000000 -0.00396040
18 0.00000000 0.00000000 0.00316742 -0.00011414 0.00000000
19 0.00491691 0.00521415 0.00000000 0.00000000 0.00118375
20 0.00059994 0.00442302 0.00000000 0.00000000 -0.01974799
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 0.00000000 0.00000000 -0.00010659 -0.00295797 0.00000000
23 0.00059994 0.00442302 0.00000000 0.00000000 -0.01974799
24 0.00000000 0.00000000 0.00295797 -0.00010659 0.00000000
25 0.00101232 -0.00047641 0.00000000 0.00000000 0.04692080
26 -0.00188557 0.00051701 0.00000000 0.00000000 0.00924692
27 -0.02042275 -0.00219168 0.00000000 0.00000000 0.06147615
28 0.88724719 -0.28933464 0.00000000 0.00000000 0.00238041
29 0.07874037 -0.03259990 0.00000000 0.00000000 0.02135118
30 0.28690641 -0.17802943 0.00000000 0.00000000 -0.48023747
31 0.00894333 -0.02882361 0.00000000 0.00000000 -2.40699532
32 0.00000000 0.00000000 0.00200450 0.05562534 0.00000000
33 0.00000000 0.00000000 -0.05562534 0.00200450 0.00000000
34 0.02172236 0.06999575 0.00000000 0.00000000 0.06720570
35 0.00000000 0.00000000 -0.02813010 -0.78061488 0.00000000
36 0.00000000 0.00000000 0.78061488 -0.02813010 0.00000000
37 -0.03977066 -0.56078610 0.00000000 0.00000000 0.33882718
38 0.00000000 0.00000000 -0.01045179 -0.29003887 0.00000000
39 0.00000000 0.00000000 0.29003887 -0.01045179 0.00000000
40 -0.03151266 -0.23552151 0.00000000 0.00000000 -0.00261395
41 0.00000000 0.00000000 -0.01049957 -0.29136492 0.00000000
42 0.00000000 0.00000000 0.29136492 -0.01049957 0.00000000
43 0.00486350 -0.14863672 0.00000000 0.00000000 0.56885511
44 0.00000000 0.00000000 -0.00091115 -0.02528444 0.00000000
45 0.00000000 0.00000000 0.02528444 -0.00091115 0.00000000
46 0.00181410 -0.00195845 0.00000000 0.00000000 0.51731453
47 0.00145548 -0.02246216 0.00000000 0.00000000 -0.00227072
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00000000 0.00000000 0.00021933 0.00608632 0.00000000
50 0.00145548 -0.02246216 0.00000000 0.00000000 -0.00227072
51 0.00000000 0.00000000 -0.00608632 0.00021933 0.00000000
52 0.02391717 0.04096378 0.00000000 0.00000000 -0.00228666
53 0.01133519 -0.02480918 0.00000000 0.00000000 0.05029514
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 0.00000000 0.00000000 0.00030439 0.00844689 0.00000000
56 0.01133519 -0.02480918 0.00000000 0.00000000 0.05029514
57 0.00000000 0.00000000 -0.00844689 0.00030439 0.00000000
58 0.02629998 0.03398468 0.00000000 0.00000000 -0.00537009
59 -0.00052996 -0.00600081 0.00000000 0.00000000 0.21354977
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.00008556 0.00237439 0.00000000
62 -0.00052996 -0.00600081 0.00000000 0.00000000 0.21354977
63 0.00000000 0.00000000 -0.00237439 0.00008556 0.00000000
64 -0.00981873 0.00431569 0.00000000 0.00000000 0.04286686
65 0.00000000 0.00000000 -0.00138233 -0.03835993 0.00000000
66 0.00000000 0.00000000 0.01715508 -0.00061820 0.00000000
67 -0.00065885 -0.01066815 0.00000000 0.00000000 -0.01428718
68 0.00000000 0.00000000 -0.00061820 -0.01715508 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -0.00085566 -0.02374470 0.00000000
71 0.00000000 0.00000000 0.03835993 -0.00138233 0.00000000
72 -0.00065885 -0.01066815 0.00000000 0.00000000 -0.01428718
73 0.00000000 0.00000000 0.02374470 -0.00085566 0.00000000
74 -0.01603234 -0.05551873 0.00000000 0.00000000 -0.02376522
75 0.00000000 0.00000000 -0.00147594 -0.04095763 0.00000000
76 0.00000000 0.00000000 0.01831681 -0.00066006 0.00000000
77 -0.00210563 -0.01460912 0.00000000 0.00000000 -0.02761743
78 0.00000000 0.00000000 -0.00066006 -0.01831681 0.00000000
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.00000000 -0.00082292 -0.02283618 0.00000000
81 0.00000000 0.00000000 0.04095763 -0.00147594 0.00000000
82 -0.00210563 -0.01460912 0.00000000 0.00000000 -0.02761743
83 0.00000000 0.00000000 0.02283618 -0.00082292 0.00000000
84 -0.00392792 -0.03362587 0.00000000 0.00000000 -0.01334809
11 12 13 14 15
1 -0.04032762 0.00000000 0.00000000 -0.28003273 0.04847841
2 -0.01563619 0.00000000 0.00000000 0.64198240 -0.49531304
3 4.22947318 0.00000000 0.00000000 3.16149377 2.27025766
4 0.29762717 0.00000000 0.00000000 1.99798637 1.47060042
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36 0.00000000 0.00000000 -0.10508742 2.01626994 -4.14637277
37 0.00000000 -12.65996121 0.00000000 0.00000000 0.00000000
38 0.00000000 0.00000000 0.22884802 0.01192749 -0.01919678
39 0.00000000 0.00000000 0.01192749 -0.22884802 0.91752931
40 0.00000000 2.74975407 0.00000000 0.00000000 0.00000000
41 0.00000000 0.00000000 -0.23546998 -0.01227263 -0.00649032
42 0.00000000 0.00000000 -0.01227263 0.23546998 0.31021127
43 0.00000000 -3.84392886 0.00000000 0.00000000 0.00000000
44 0.00000000 0.00000000 0.02257451 0.00117658 -0.00347191
45 0.00000000 0.00000000 0.00117658 -0.02257451 0.16594330
46 0.00000000 0.43869829 0.00000000 0.00000000 0.00000000
47 0.02899400 2.91254587 0.00000000 0.00000000 0.00000000
48 0.00009385 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00000000 0.00000000 -0.03661865 -0.00190855 -0.00412461
50 -0.02899400 2.91254587 0.00000000 0.00000000 0.00000000
51 0.00000000 0.00000000 -0.00190855 0.03661865 0.19713982
52 0.00000000 2.74591118 0.00000000 0.00000000 0.00000000
53 -0.08414106 14.32146451 0.00000000 0.00000000 0.00000000
54 -0.00027236 0.00000000 0.00000000 0.00000000 0.00000000
55 0.00000000 0.00000000 1.05865010 0.05517654 0.00632440
56 0.08414106 14.32146451 0.00000000 0.00000000 0.00000000
57 0.00000000 0.00000000 0.05517654 -1.05865010 -0.30228103
58 0.00000000 15.54254208 0.00000000 0.00000000 0.00000000
59 0.20265730 7.25415580 0.00000000 0.00000000 0.00000000
60 0.00065600 0.00000000 0.00000000 0.00000000 0.00000000
61 0.00000000 0.00000000 0.20992964 0.01094147 0.01579168
62 -0.20265730 7.25415580 0.00000000 0.00000000 0.00000000
63 0.00000000 0.00000000 0.01094147 -0.20992964 -0.75477911
64 0.00000000 7.33145545 0.00000000 0.00000000 0.00000000
65 0.00000000 0.00000000 0.39641744 0.02066117 -0.02814592
66 0.00000000 0.00000000 0.00923995 -0.17728327 0.60161954
67 0.40944193 1.06034970 0.00000000 0.00000000 0.00000000
68 0.00000000 0.00000000 0.17728327 0.00923995 -0.01258724
69 0.00132536 0.00000000 0.00000000 0.00000000 0.00000000
70 0.00000000 0.00000000 -0.21770791 -0.01134687 0.01112144
71 0.00000000 0.00000000 0.02066117 -0.39641744 1.34526218
72 -0.40944193 1.06034970 0.00000000 0.00000000 0.00000000
73 0.00000000 0.00000000 -0.01134687 0.21770791 -0.53156037
74 0.00000000 1.51234475 0.00000000 0.00000000 0.00000000
75 0.00000000 0.00000000 0.14571203 0.00759447 -0.01142514
76 0.00000000 0.00000000 0.00339635 -0.06516440 0.24421252
77 -0.27426882 1.00583079 0.00000000 0.00000000 0.00000000
78 0.00000000 0.00000000 0.06516440 0.00339635 -0.00510948
79 -0.00088781 0.00000000 0.00000000 0.00000000 0.00000000
80 0.00000000 0.00000000 -0.67514944 -0.03518860 -0.02653812
81 0.00000000 0.00000000 0.00759447 -0.14571203 0.54607580
82 0.27426882 1.00583079 0.00000000 0.00000000 0.00000000
83 0.00000000 0.00000000 -0.03518860 0.67514944 1.26841579
84 0.00000000 2.25599157 0.00000000 0.00000000 0.00000000
76 77 78 79 80
1 0.00000000 0.13046831 -3.77762208 8.66351618 0.00000000
2 0.00000000 -1.29391270 8.70780899 -11.84558833 0.00000000
3 0.00000000 1.42894912 -1.36087007 -4.19427007 0.00000000
4 0.00000000 0.14963193 0.50509058 -0.27039439 0.00000000
5 1.08826478 0.00000000 0.00000000 0.00000000 -0.00109361
6 0.02276895 0.00000000 0.00000000 0.00000000 -0.03989674
7 0.00000000 1.44868788 -0.07601262 0.43896173 0.00000000
8 -1.38676369 0.00000000 0.00000000 0.00000000 0.00031996
9 -0.02901422 0.00000000 0.00000000 0.00000000 0.01167262
10 0.00000000 -2.27748873 5.34141480 -3.54098240 0.00000000
11 -0.81721082 0.00000000 0.00000000 0.00000000 -0.00673580
12 -0.01709789 0.00000000 0.00000000 0.00000000 -0.24573319
13 0.00000000 -0.35275737 -0.54740253 -0.15467385 0.00000000
14 0.00000000 -0.45589223 -0.56978205 2.66806684 0.00000000
15 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
16 0.80237674 0.00000000 0.00000000 0.00000000 0.00088652
17 0.00000000 -0.45589223 -0.56978205 2.66806684 0.00000000
18 0.01678753 0.00000000 0.00000000 0.00000000 0.03234162
19 0.00000000 -0.37826858 1.66236794 1.89291880 0.00000000
20 0.00000000 -0.78224340 -0.28582703 2.80125538 0.00000000
21 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
22 -0.90240797 0.00000000 0.00000000 0.00000000 -0.00240150
23 0.00000000 -0.78224340 -0.28582703 2.80125538 0.00000000
24 -0.01888041 0.00000000 0.00000000 0.00000000 -0.08761080
25 0.00000000 -1.66879238 0.31992314 1.86940495 0.00000000
26 0.00000000 0.25605754 0.66835808 -0.11534480 0.00000000
27 0.00000000 1.68435620 4.71505546 -0.83103852 0.00000000
28 0.00000000 3.17995875 8.80914667 -1.65976504 0.00000000
29 0.00000000 2.44122412 -1.36056786 -0.14228908 0.00000000
30 0.00000000 -8.90666917 -7.61115865 5.27996241 0.00000000
31 0.00000000 -2.48078422 -3.70265754 3.08542309 0.00000000
32 -1.23994768 0.00000000 0.00000000 0.00000000 0.44468772
33 -0.02594250 0.00000000 0.00000000 0.00000000 16.22293936
34 0.00000000 4.42001994 1.34850880 3.00856841 0.00000000
35 -4.14637277 0.00000000 0.00000000 0.00000000 1.57017270
36 -0.08675147 0.00000000 0.00000000 -0.00000000 57.28248209
37 0.00000000 15.55590639 5.05494072 10.76107469 0.00000000
38 0.91752931 0.00000000 0.00000000 0.00000000 -0.23598744
39 0.01919678 0.00000000 0.00000000 0.00000000 -8.60920968
40 0.00000000 -2.81030418 0.70110489 -2.51337395 0.00000000
41 0.31021127 0.00000000 0.00000000 0.00000000 0.11052038
42 0.00649032 0.00000000 0.00000000 0.00000000 4.03196526
43 0.00000000 1.00092681 -1.87650706 2.69821221 0.00000000
44 0.16594330 0.00000000 0.00000000 0.00000000 -0.01130105
45 0.00347191 0.00000000 0.00000000 0.00000000 -0.41228080
46 0.00000000 0.08143785 0.31803417 -0.69734883 0.00000000
47 0.00000000 0.47674212 -0.90284751 0.24315463 0.00000000
48 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
49 0.19713982 0.00000000 0.00000000 0.00000000 -0.00025432
50 0.00000000 0.47674212 -0.90284751 0.24315463 0.00000000
51 0.00412461 0.00000000 0.00000000 0.00000000 -0.00927816
52 0.00000000 0.16142052 -1.56791834 -0.01312168 0.00000000
53 0.00000000 3.04876807 1.05450990 -1.22059502 0.00000000
54 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
55 -0.30228103 0.00000000 0.00000000 0.00000000 0.00059915
56 0.00000000 3.04876807 1.05450990 -1.22059502 0.00000000
57 -0.00632440 0.00000000 0.00000000 0.00000000 0.02185811
58 0.00000000 3.71068668 -3.68935967 2.07037722 0.00000000
59 0.00000000 1.62790843 2.54942680 -1.43860559 0.00000000
60 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
61 -0.75477911 0.00000000 0.00000000 0.00000000 -0.00397390
62 0.00000000 1.62790843 2.54942680 -1.43860559 0.00000000
63 -0.01579168 0.00000000 0.00000000 0.00000000 -0.14497430
64 0.00000000 1.95742323 2.53330789 -1.70046237 0.00000000
65 1.34526218 0.00000000 0.00000000 0.00000000 -0.37135443
66 0.01258724 0.00000000 0.00000000 0.00000000 -6.05868000
67 0.00000000 -2.13139579 0.01550999 -1.81625124 0.00000000
68 0.60161954 0.00000000 0.00000000 0.00000000 -0.16607475
69 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
70 -0.53156037 0.00000000 0.00000000 0.00000000 -0.16678926
71 0.02814592 0.00000000 0.00000000 0.00000000 -13.54762034
72 0.00000000 -2.13139579 0.01550999 -1.81625124 0.00000000
73 -0.01112144 0.00000000 0.00000000 0.00000000 -6.08474658
74 0.00000000 -3.32472750 1.38560129 -3.66295865 0.00000000
75 0.54607580 0.00000000 0.00000000 0.00000000 -0.19812964
76 0.00510948 0.00000000 0.00000000 0.00000000 -3.23250233
77 0.00000000 -1.07285996 0.59175224 -1.16114969 0.00000000
78 0.24421252 0.00000000 0.00000000 0.00000000 -0.08860627
79 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
80 1.26841579 0.00000000 0.00000000 0.00000000 -0.08722828
81 0.01142514 0.00000000 0.00000000 0.00000000 -7.22809495
82 0.00000000 -1.07285996 0.59175224 -1.16114969 0.00000000
83 0.02653812 0.00000000 0.00000000 0.00000000 -3.18223099
84 0.00000000 -3.20159759 3.02327143 -4.15874850 0.00000000
81 82 83 84
1 0.00000000 0.65704387 3.30780411 1.64492544
2 0.00000000 -1.30168489 -10.89719355 -5.53426816
3 0.00000000 -13.52702689 -13.09530735 -6.28217457
4 0.00000000 -0.37105172 0.48332477 0.54043842
5 0.03989674 0.00000000 0.00000000 0.00000000
6 -0.00109361 0.00000000 0.00000000 0.00000000
7 0.00000000 0.78479977 0.06123458 0.12209640
8 -0.01167262 0.00000000 0.00000000 0.00000000
9 0.00031996 0.00000000 0.00000000 0.00000000
10 0.00000000 0.05014724 -7.20977009 -3.76917063
11 0.24573319 0.00000000 0.00000000 0.00000000
12 -0.00673580 0.00000000 0.00000000 0.00000000
13 0.00000000 -3.87890020 -5.06059150 -2.41293579
14 0.00000000 0.17477850 0.77424806 0.31277839
15 0.00000000 0.00000000 0.00000000 0.00000000
16 -0.03234162 0.00000000 0.00000000 0.00000000
17 0.00000000 0.17477850 0.77424806 0.31277839
18 0.00088652 0.00000000 0.00000000 0.00000000
19 0.00000000 1.40690413 -0.47060512 -0.32209031
20 0.00000000 0.50708601 1.37208807 0.61125084
21 0.00000000 0.00000000 0.00000000 0.00000000
22 0.08761080 0.00000000 0.00000000 0.00000000
23 0.00000000 0.50708601 1.37208807 0.61125084
24 -0.00240150 0.00000000 0.00000000 0.00000000
25 0.00000000 0.14926189 -1.81670463 -0.95457473
26 0.00000000 -0.62783161 2.34389853 0.53405374
27 0.00000000 -4.57942951 18.11396911 0.27748118
28 0.00000000 -9.16480046 38.90923704 -6.10377198
29 0.00000000 3.29471682 -0.65136716 5.50321818
30 0.00000000 1.46214087 -4.40116317 -30.17931082
31 0.00000000 3.32502656 -3.71566327 -4.96471355
32 -16.22293936 0.00000000 0.00000000 0.00000000
33 0.44468772 0.00000000 0.00000000 0.00000000
34 0.00000000 -17.66427356 -13.67674013 -6.69018688
35 -57.28248209 0.00000000 0.00000000 0.00000000
36 1.57017270 0.00000000 0.00000000 0.00000000
37 0.00000000 -61.80404665 -47.13060843 -23.05003260
38 8.60920968 0.00000000 0.00000000 0.00000000
39 -0.23598744 0.00000000 0.00000000 0.00000000
40 0.00000000 10.02973432 6.72511342 3.25345083
41 -4.03196526 0.00000000 0.00000000 0.00000000
42 0.11052038 0.00000000 0.00000000 0.00000000
43 0.00000000 -12.25317125 -9.16154026 -4.57520034
44 0.41228080 0.00000000 0.00000000 0.00000000
45 -0.01130105 0.00000000 0.00000000 0.00000000
46 0.00000000 -0.22708294 0.25180712 0.25460917
47 0.00000000 1.66385368 -4.98107080 5.52687107
48 0.00000000 0.00000000 0.00000000 0.00000000
49 0.00927816 0.00000000 0.00000000 0.00000000
50 0.00000000 1.66385368 -4.98107080 5.52687107
51 -0.00025432 0.00000000 0.00000000 0.00000000
52 0.00000000 1.03532738 -4.63729801 5.67186374
53 0.00000000 2.45760772 0.68386829 10.78710470
54 0.00000000 0.00000000 0.00000000 0.00000000
55 -0.02185811 0.00000000 0.00000000 0.00000000
56 0.00000000 2.45760772 0.68386829 10.78710470
57 0.00059915 0.00000000 0.00000000 0.00000000
58 0.00000000 1.87732112 6.53223387 13.84752915
59 0.00000000 0.97910595 4.84470557 5.54879224
60 0.00000000 0.00000000 0.00000000 0.00000000
61 0.14497430 0.00000000 0.00000000 0.00000000
62 0.00000000 0.97910595 4.84470557 5.54879224
63 -0.00397390 0.00000000 0.00000000 0.00000000
64 0.00000000 3.79665278 5.78532458 6.05833317
65 13.54762034 0.00000000 0.00000000 0.00000000
66 -0.16607475 0.00000000 0.00000000 0.00000000
67 0.00000000 6.22742707 3.95245515 1.89496257
68 6.05868000 0.00000000 0.00000000 0.00000000
69 0.00000000 0.00000000 0.00000000 0.00000000
70 6.08474658 0.00000000 0.00000000 0.00000000
71 -0.37135443 0.00000000 0.00000000 0.00000000
72 0.00000000 6.22742707 3.95245515 1.89496257
73 -0.16678926 0.00000000 0.00000000 0.00000000
74 0.00000000 15.70495713 7.11947582 3.44972721
75 7.22809495 0.00000000 0.00000000 0.00000000
76 -0.08860627 0.00000000 0.00000000 0.00000000
77 0.00000000 4.47229900 2.53228834 1.24237663
78 3.23250233 0.00000000 0.00000000 0.00000000
79 0.00000000 0.00000000 0.00000000 0.00000000
80 3.18223099 0.00000000 0.00000000 0.00000000
81 -0.19812964 0.00000000 0.00000000 0.00000000
82 0.00000000 4.47229900 2.53228834 1.24237663
83 -0.08722828 0.00000000 0.00000000 0.00000000
84 0.00000000 8.56456808 3.93500958 1.77413051
---------------------------------------
MO energies
---------------------------------------
1
1 -104.85175615
2 -10.57612433
3 -8.04325382
4 -8.04108347
5 -8.04108347
6 -1.11730950
7 -0.62527331
8 -0.47705307
9 -0.47705307
10 0.02911366
11 0.09695722
12 0.10780255
13 0.10780255
14 0.14279534
15 0.17320454
16 0.23903092
17 0.23903092
18 0.32346360
19 0.34987333
20 0.34987333
21 0.37140576
22 0.43131863
23 0.43131863
24 0.49237409
25 0.49424093
26 0.49424093
27 0.50382255
28 0.73924574
29 0.84354141
30 0.84354141
31 0.84427430
32 0.86116409
33 0.86116409
34 0.93546938
35 0.93546938
36 0.95204609
37 0.95204609
38 1.04795050
39 1.14663921
40 1.18885740
41 1.18885740
42 1.29278516
43 1.29278516
44 1.34178008
45 1.34178008
46 1.37529809
47 1.37529809
48 1.44597768
49 1.63555562
50 1.78453485
51 1.81268912
52 1.81268912
53 2.09044659
54 2.51509337
55 2.51509337
56 2.63379510
57 2.63379510
58 2.81456728
59 3.01836658
60 3.01836658
61 3.05677302
62 3.05677302
63 3.06198033
64 3.06198033
65 3.15969416
66 3.15969416
67 3.26187014
68 3.35524894
69 3.46782109
70 3.90940992
71 3.90940992
72 4.27497470
73 4.40045864
74 4.40045864
75 4.52668510
76 4.52668510
77 4.85371646
78 5.23438281
79 5.77935588
80 5.95035885
81 5.95035885
82 6.71488869
83 8.79706853
84 9.57429700
Total CPU time for RHF = 0.830 seconds
AO to MO transformation... Please be patient
Total CPU time for AO to MO transformation = 12.227 seconds
************************************************
| One-shot G0W0 calculation |
************************************************
*** Quasiparticle energies obtained by linearization ***
-------------------------------------------------------------
| RPA@G0W0 calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.508316 | 13.831985 |
| 2 | 0.508316 | 13.831985 |
| 3 | 0.575509 | 15.660391 |
| 4 | 0.575509 | 15.660391 |
| 5 | 0.584856 | 15.914732 |
| 6 | 0.587774 | 15.994148 |
| 7 | 0.587774 | 15.994148 |
| 8 | 0.600947 | 16.352601 |
| 9 | 0.629596 | 17.132180 |
| 10 | 0.629596 | 17.132180 |
| 11 | 0.657783 | 17.899180 |
| 12 | 0.659675 | 17.950667 |
| 13 | 0.659675 | 17.950667 |
| 14 | 0.716084 | 19.485638 |
| 15 | 0.721998 | 19.646560 |
| 16 | 0.721998 | 19.646560 |
| 17 | 0.728100 | 19.812609 |
| 18 | 0.734348 | 19.982634 |
| 19 | 0.734348 | 19.982634 |
| 20 | 0.736707 | 20.046809 |
| 21 | 0.791084 | 21.526496 |
| 22 | 0.810587 | 22.057209 |
| 23 | 0.810587 | 22.057209 |
| 24 | 0.827802 | 22.525641 |
| 25 | 0.849178 | 23.107306 |
| 26 | 0.849178 | 23.107306 |
| 27 | 0.851572 | 23.172444 |
| 28 | 0.851572 | 23.172444 |
| 29 | 0.865900 | 23.562326 |
| 30 | 0.865900 | 23.562326 |
| 31 | 0.905517 | 24.640370 |
| 32 | 0.905517 | 24.640370 |
-------------------------------------------------------------
-------------------------------------------------------------------------------
One-shot G0W0 calculation
-------------------------------------------------------------------------------
| # | e_HF (eV) | Sigma_c (eV) | Z | e_QP (eV) |
-------------------------------------------------------------------------------
| 1 | -2853.161612 | 21.768753 | 0.819591 | -2835.320139 |
| 2 | -287.791002 | 2.151495 | 0.091996 | -287.593073 |
| 3 | -218.868085 | 9.307387 | 0.844496 | -211.008030 |
| 4 | -218.809026 | 9.490014 | 0.861319 | -210.635093 |
| 5 | -218.809026 | 9.490014 | 0.861319 | -210.635093 |
| 6 | -30.403540 | 3.196793 | 0.289756 | -29.477251 |
| 7 | -17.014553 | 0.149213 | 0.938310 | -16.874546 |
| 8 | -12.981275 | 0.211831 | 0.938582 | -12.782454 |
| 9 | -12.981275 | 0.211831 | 0.938582 | -12.782454 |
| 10 | 0.792223 | -0.149222 | 0.995051 | 0.643739 |
| 11 | 2.638340 | -0.148942 | 0.995092 | 2.490130 |
| 12 | 2.933457 | -0.132323 | 0.995181 | 2.801772 |
| 13 | 2.933457 | -0.132323 | 0.995181 | 2.801772 |
| 14 | 3.885659 | -0.570999 | 0.980487 | 3.325802 |
| 15 | 4.713136 | -0.364272 | 0.987354 | 4.353470 |
| 16 | 6.504363 | -0.418808 | 0.986278 | 6.091301 |
| 17 | 6.504363 | -0.418808 | 0.986278 | 6.091301 |
| 18 | 8.801893 | -0.674051 | 0.976816 | 8.143469 |
| 19 | 9.520538 | -0.592691 | 0.979874 | 8.939776 |
| 20 | 9.520538 | -0.592691 | 0.979874 | 8.939776 |
| 21 | 10.106465 | -0.442265 | 0.985092 | 9.670793 |
| 22 | 11.736778 | -0.667064 | 0.978328 | 11.084170 |
| 23 | 11.736778 | -0.667064 | 0.978328 | 11.084170 |
| 24 | 13.398181 | -0.814780 | 0.970677 | 12.607294 |
| 25 | 13.448981 | -0.718984 | 0.973731 | 12.748883 |
| 26 | 13.448981 | -0.718984 | 0.973731 | 12.748883 |
| 27 | 13.709710 | -0.785303 | 0.975625 | 12.943549 |
| 28 | 20.115901 | -0.922989 | 0.690653 | 19.478435 |
| 29 | 22.953931 | -1.042116 | 0.385222 | 22.552484 |
| 30 | 22.953931 | -1.042116 | 0.385222 | 22.552484 |
| 31 | 22.973874 | -1.334292 | 0.787670 | 21.922892 |
| 32 | 23.433468 | -1.200345 | 0.662137 | 22.638676 |
| 33 | 23.433468 | -1.200345 | 0.662137 | 22.638676 |
| 34 | 25.455418 | -2.507294 | 0.446891 | 24.334930 |
| 35 | 25.455418 | -2.507294 | 0.446891 | 24.334930 |
| 36 | 25.906494 | -1.744734 | 0.737970 | 24.618932 |
| 37 | 25.906494 | -1.744734 | 0.737970 | 24.618932 |
| 38 | 28.516186 | -1.508881 | 0.708383 | 27.447320 |
| 39 | 31.201642 | -3.444119 | 0.100798 | 30.854481 |
| 40 | 32.350458 | -2.651180 | 0.391296 | 31.313061 |
| 41 | 32.350458 | -2.651180 | 0.391296 | 31.313061 |
| 42 | 35.178476 | -1.927497 | 0.136075 | 34.916193 |
| 43 | 35.178476 | -1.927497 | 0.136075 | 34.916193 |
| 44 | 36.511696 | -2.361298 | 0.293384 | 35.818929 |
| 45 | 36.511696 | -2.361298 | 0.293384 | 35.818929 |
| 46 | 37.423767 | -1.514777 | 0.311702 | 36.951608 |
| 47 | 37.423767 | -1.514777 | 0.311702 | 36.951608 |
| 48 | 39.347057 | -2.249930 | 0.443413 | 38.349408 |
| 49 | 44.505735 | -1.680967 | 0.477980 | 43.702267 |
| 50 | 48.559667 | -3.379771 | 0.199610 | 47.885030 |
| 51 | 49.325783 | -2.770433 | 0.287454 | 48.529413 |
| 52 | 49.325783 | -2.770433 | 0.287454 | 48.529413 |
| 53 | 56.883949 | -2.486583 | 0.077649 | 56.690868 |
| 54 | 68.439177 | -2.805931 | 0.218826 | 67.825165 |
| 55 | 68.439177 | -2.805931 | 0.218826 | 67.825165 |
| 56 | 71.669215 | -4.184361 | 0.068696 | 71.381765 |
| 57 | 71.669215 | -4.184361 | 0.068696 | 71.381765 |
| 58 | 76.588277 | -3.201577 | 0.075779 | 76.345664 |
| 59 | 82.133938 | -1.253510 | 0.189754 | 81.896079 |
| 60 | 82.133938 | -1.253510 | 0.189754 | 81.896079 |
| 61 | 83.179030 | -0.941487 | 0.181978 | 83.007701 |
| 62 | 83.179030 | -0.941487 | 0.181978 | 83.007701 |
| 63 | 83.320729 | -2.015771 | 0.108855 | 83.101302 |
| 64 | 83.320729 | -2.015771 | 0.108855 | 83.101302 |
| 65 | 85.979657 | -8.888985 | 0.050254 | 85.532953 |
| 66 | 85.979657 | -8.888985 | 0.050254 | 85.532953 |
| 67 | 88.760008 | -2.207776 | 0.234404 | 88.242496 |
| 68 | 91.300974 | -1.914174 | 0.098788 | 91.111877 |
| 69 | 94.364218 | -1.753711 | 0.275737 | 93.880656 |
| 70 | 106.380462 | -1.739380 | 0.176228 | 106.073935 |
| 71 | 106.380462 | -1.739380 | 0.176228 | 106.073935 |
| 72 | 116.327987 | -2.121950 | 0.200666 | 115.902184 |
| 73 | 119.742579 | -1.801196 | 0.379531 | 119.058969 |
| 74 | 119.742579 | -1.801196 | 0.379531 | 119.058969 |
| 75 | 123.177376 | -3.404619 | 0.134495 | 122.719470 |
| 76 | 123.177376 | -3.404619 | 0.134495 | 122.719470 |
| 77 | 132.076352 | -3.669294 | 0.080005 | 131.782790 |
| 78 | 142.434811 | -2.206505 | 0.233130 | 141.920409 |
| 79 | 157.264284 | -0.462233 | 0.243193 | 157.151872 |
| 80 | 161.917512 | -2.767534 | 0.083189 | 161.687283 |
| 81 | 161.917512 | -2.767534 | 0.083189 | 161.687283 |
| 82 | 182.721428 | -1.476179 | 0.109428 | 182.559893 |
| 83 | 239.380428 | 0.074698 | 0.671127 | 239.430559 |
| 84 | 260.529892 | -2.452041 | 0.471638 | 259.373416 |
-------------------------------------------------------------------------------
G0W0 HOMO energy (eV): -12.782454
G0W0 LUMO energy (eV): 0.643739
G0W0 HOMO-LUMO gap (eV): 13.426194
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@RPA@G0W0 correlation energy (singlet) = -0.3156856341
Tr@RPA@G0W0 correlation energy (triplet) = 0.0000000000
Tr@RPA@G0W0 correlation energy = -0.3156856341
Tr@RPA@G0W0 total energy = -460.4236436749
-------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: singlet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.304889 | 8.296449 |
| 2 | 0.304889 | 8.296449 |
| 3 | 0.369394 | 10.051722 |
| 4 | 0.369394 | 10.051722 |
| 5 | 0.390114 | 10.615534 |
| 6 | 0.390114 | 10.615534 |
| 7 | 0.398192 | 10.835350 |
| 8 | 0.398192 | 10.835350 |
| 9 | 0.399723 | 10.877022 |
| 10 | 0.412636 | 11.228404 |
| 11 | 0.444228 | 12.088056 |
| 12 | 0.444228 | 12.088056 |
| 13 | 0.457987 | 12.462457 |
| 14 | 0.458532 | 12.477282 |
| 15 | 0.458532 | 12.477282 |
| 16 | 0.459395 | 12.500779 |
| 17 | 0.484046 | 13.171563 |
| 18 | 0.523786 | 14.252938 |
| 19 | 0.523786 | 14.252938 |
| 20 | 0.544304 | 14.811269 |
| 21 | 0.544304 | 14.811269 |
| 22 | 0.544999 | 14.830182 |
| 23 | 0.552070 | 15.022585 |
| 24 | 0.552070 | 15.022585 |
| 25 | 0.560130 | 15.241914 |
| 26 | 0.572687 | 15.583609 |
| 27 | 0.572687 | 15.583609 |
| 28 | 0.592926 | 16.134326 |
| 29 | 0.620924 | 16.896213 |
| 30 | 0.620924 | 16.896213 |
| 31 | 0.632019 | 17.198126 |
| 32 | 0.632019 | 17.198126 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 8.296449 eV
--------------------------------
8 -> 10 = 0.522990
8 -> 14 = -0.448719
8 -> 18 = 0.126351
--------------------------------
Excitation n. 2: 8.296449 eV
--------------------------------
9 -> 10 = 0.522990
9 -> 14 = -0.448719
9 -> 18 = 0.126351
--------------------------------
Excitation n. 3: 10.051722 eV
--------------------------------
8 -> 10 = 0.390680
8 -> 14 = 0.342445
8 -> 15 = -0.433261
8 -> 18 = -0.183250
--------------------------------
Excitation n. 4: 10.051722 eV
--------------------------------
9 -> 10 = -0.390680
9 -> 14 = -0.342445
9 -> 15 = 0.433261
9 -> 18 = 0.183250
--------------------------------
Excitation n. 5: 10.615534 eV
--------------------------------
8 -> 11 = -0.691862
8 -> 21 = 0.105242
--------------------------------
Excitation n. 6: 10.615534 eV
--------------------------------
9 -> 11 = 0.691862
9 -> 21 = -0.105242
--------------------------------
Excitation n. 7: 10.835350 eV
--------------------------------
8 -> 12 = -0.487550
9 -> 13 = 0.487550
--------------------------------
Excitation n. 8: 10.835350 eV
--------------------------------
8 -> 13 = 0.487550
9 -> 12 = 0.487550
--------------------------------
Excitation n. 9: 10.877022 eV
--------------------------------
8 -> 13 = 0.488665
9 -> 12 = -0.488665
--------------------------------
Excitation n. 10: 11.228404 eV
--------------------------------
7 -> 10 = -0.099470
7 -> 14 = 0.104713
8 -> 12 = 0.483106
9 -> 13 = 0.483106
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.426194 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 8.296449 8.190324 -0.106125 1.009230
2 8.296449 8.190324 -0.106125 1.009230
3 10.051722 9.950185 -0.101537 1.008357
4 10.051722 9.950185 -0.101537 1.008357
5 10.615534 10.586069 -0.029465 1.003459
6 10.615534 10.586069 -0.029465 1.003459
7 10.835350 10.804371 -0.030979 1.003552
8 10.835350 10.804371 -0.030979 1.003552
9 10.877022 10.848637 -0.028386 1.003106
10 11.228404 11.200323 -0.028081 1.003854
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------
| BSE calculation: triplet manifold |
-------------------------------------------------------------
| State | Excitation energy (au) | Excitation energy (eV) |
-------------------------------------------------------------
| 1 | 0.281927 | 7.671633 |
| 2 | 0.281927 | 7.671633 |
| 3 | 0.348975 | 9.496088 |
| 4 | 0.348975 | 9.496088 |
| 5 | 0.381050 | 10.368897 |
| 6 | 0.386176 | 10.508386 |
| 7 | 0.386176 | 10.508386 |
| 8 | 0.390562 | 10.627739 |
| 9 | 0.390941 | 10.638057 |
| 10 | 0.390941 | 10.638057 |
| 11 | 0.399723 | 10.877022 |
| 12 | 0.429004 | 11.673799 |
| 13 | 0.434315 | 11.818311 |
| 14 | 0.434315 | 11.818311 |
| 15 | 0.442050 | 12.028781 |
| 16 | 0.442050 | 12.028781 |
| 17 | 0.457987 | 12.462457 |
| 18 | 0.489007 | 13.306557 |
| 19 | 0.489007 | 13.306557 |
| 20 | 0.491483 | 13.373943 |
| 21 | 0.491483 | 13.373943 |
| 22 | 0.491848 | 13.383878 |
| 23 | 0.530902 | 14.446566 |
| 24 | 0.543964 | 14.802026 |
| 25 | 0.543964 | 14.802026 |
| 26 | 0.547550 | 14.899588 |
| 27 | 0.547550 | 14.899588 |
| 28 | 0.582832 | 15.859653 |
| 29 | 0.582832 | 15.859653 |
| 30 | 0.585130 | 15.922212 |
| 31 | 0.604813 | 16.457790 |
| 32 | 0.616850 | 16.785356 |
-------------------------------------------------------------
--------------------------------
Excitation n. 1: 7.671633 eV
--------------------------------
8 -> 10 = -0.111255
8 -> 14 = 0.126063
9 -> 10 = 0.424857
9 -> 14 = -0.481406
9 -> 15 = 0.110581
9 -> 18 = 0.184729
--------------------------------
Excitation n. 2: 7.671633 eV
--------------------------------
8 -> 10 = -0.424857
8 -> 14 = 0.481406
8 -> 15 = -0.110581
8 -> 18 = -0.184729
9 -> 10 = -0.111255
9 -> 14 = 0.126063
--------------------------------
Excitation n. 3: 9.496088 eV
--------------------------------
9 -> 10 = -0.436933
9 -> 14 = -0.206616
9 -> 15 = 0.456281
9 -> 18 = 0.189276
9 -> 27 = -0.086120
--------------------------------
Excitation n. 4: 9.496088 eV
--------------------------------
8 -> 10 = 0.436933
8 -> 14 = 0.206616
8 -> 15 = -0.456281
8 -> 18 = -0.189276
8 -> 27 = 0.086120
--------------------------------
Excitation n. 5: 10.368897 eV
--------------------------------
7 -> 14 = -0.103179
8 -> 12 = 0.466746
8 -> 17 = -0.103062
8 -> 26 = -0.095698
9 -> 13 = 0.466746
9 -> 16 = -0.103062
9 -> 25 = 0.095698
--------------------------------
Excitation n. 6: 10.508386 eV
--------------------------------
8 -> 10 = 0.074608
8 -> 11 = -0.632998
8 -> 21 = 0.108273
9 -> 11 = -0.262078
--------------------------------
Excitation n. 7: 10.508386 eV
--------------------------------
8 -> 11 = 0.262078
9 -> 10 = 0.074608
9 -> 11 = -0.632998
9 -> 21 = 0.108273
--------------------------------
Excitation n. 8: 10.627739 eV
--------------------------------
7 -> 10 = 0.329365
7 -> 14 = -0.503998
7 -> 15 = 0.180892
7 -> 18 = 0.223869
7 -> 24 = 0.089642
8 -> 12 = -0.111751
8 -> 17 = -0.078521
9 -> 13 = -0.111751
9 -> 16 = -0.078521
--------------------------------
Excitation n. 9: 10.638057 eV
--------------------------------
8 -> 12 = 0.400109
8 -> 13 = -0.275210
9 -> 12 = -0.275210
9 -> 13 = -0.400109
--------------------------------
Excitation n. 10: 10.638057 eV
--------------------------------
8 -> 12 = -0.275210
8 -> 13 = -0.400109
9 -> 12 = -0.400109
9 -> 13 = 0.275210
---------------------------------------------------------------------------------------------------
First-order dynamical correction to static Bethe-Salpeter excitation energies
---------------------------------------------------------------------------------------------------
BSE neutral excitation must be lower than the GW gap = 13.426194 eV
---------------------------------------------------------------------------------------------------
# Static (eV) Dynamic (eV) Correction (eV) Renorm. (eV)
---------------------------------------------------------------------------------------------------
1 7.671633 7.477314 -0.194319 1.012851
2 7.671633 7.477314 -0.194319 1.012851
3 9.496088 9.375682 -0.120406 1.007998
4 9.496088 9.375682 -0.120406 1.007998
5 10.368897 10.287939 -0.080958 1.006169
6 10.508386 10.470978 -0.037408 1.003654
7 10.508386 10.470978 -0.037408 1.003654
8 10.627739 10.302286 -0.325454 1.018946
9 10.638057 10.590716 -0.047341 1.004114
10 10.638057 10.590716 -0.047341 1.004114
---------------------------------------------------------------------------------------------------
-------------------------------------------------------------------------------
Tr@BSE@G0W0 correlation energy (singlet) = -0.2469452106
Tr@BSE@G0W0 correlation energy (triplet) = -0.0632082249
Tr@BSE@G0W0 correlation energy = -0.3101534354
Tr@BSE@G0W0 total energy = -460.4181114763
-------------------------------------------------------------------------------
Total CPU time for G0W0 = 108.967 seconds
Total CPU time for QuAcK = 124.604 seconds
Reference in New Issue Copy Permalink