1376 lines
77 KiB
Plaintext
1376 lines
77 KiB
Plaintext
|
|
Running Job 1 of 1 cbutadiene_square_sf_adc3.inp
|
|
qchem cbutadiene_square_sf_adc3.inp_7013.0 /mnt/beegfs/tmpdir/qchem7013/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc3.inp_7013.0 /mnt/beegfs/tmpdir/qchem7013/
|
|
Welcome to Q-Chem
|
|
A Quantum Leap Into The Future Of Chemistry
|
|
|
|
|
|
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
|
|
|
|
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
|
|
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
|
|
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
|
|
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
|
|
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
|
|
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
|
|
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
|
|
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
|
|
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
|
|
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
|
|
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
|
|
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
|
|
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
|
|
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
|
|
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
|
|
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
|
|
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
|
|
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
|
|
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
|
|
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
|
|
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
|
|
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
|
|
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
|
|
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
|
|
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
|
|
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
|
|
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
|
|
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
|
|
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
|
|
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
|
|
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
|
|
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
|
|
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
|
|
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
|
|
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
|
|
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
|
|
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
|
|
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
|
|
P. M. W. Gill, M. Head-Gordon
|
|
|
|
Contributors to earlier versions of Q-Chem not listed above:
|
|
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
|
|
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
|
|
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
|
|
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
|
|
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
|
|
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
|
|
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
|
|
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
|
|
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
|
|
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
|
|
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
|
|
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
|
|
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
|
|
C. F. Williams, Q. Wu, X. Xu, W. Zhang
|
|
|
|
Please cite Q-Chem as follows:
|
|
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
|
|
DOI: 10.1080/00268976.2014.952696
|
|
|
|
Q-Chem 5.2.1 for Intel X86 EM64T Linux
|
|
|
|
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
|
|
http://arma.sourceforge.net/
|
|
|
|
Q-Chem begins on Fri Jan 15 00:39:35 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem7013//
|
|
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
|
|
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
|
|
MEM_TOTAL 5000
|
|
NAlpha2: 30
|
|
NElect 28
|
|
Mult 3
|
|
|
|
Checking the input file for inconsistencies... ...done.
|
|
|
|
--------------------------------------------------------------
|
|
User input:
|
|
--------------------------------------------------------------
|
|
$comment
|
|
SF-ADC3
|
|
$end
|
|
|
|
$molecule
|
|
0 3
|
|
C
|
|
C 1 cc
|
|
C 2 cc 1 ccc
|
|
C 3 cc 2 ccc 1 dihc
|
|
H 1 hc 2 hcc 3 dihh
|
|
H 2 hc 3 hcc 4 dihh
|
|
H 3 hc 4 hcc 1 dihh
|
|
H 4 hc 1 hcc 2 dihh
|
|
|
|
cc 1.439000
|
|
ccc 90.000
|
|
ccc 90.000
|
|
dihc 0.000
|
|
hc 1.073000
|
|
hcc 135.000
|
|
dihh 180.000
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = ADC(3)
|
|
BASIS = CC-PVTZ
|
|
PURECART = 2222
|
|
MEM_TOTAL = 4000
|
|
MEM_STATIC = 100
|
|
EE_TRIPLETS = 3
|
|
EE_SINGLETS = 3
|
|
N_FROZEN_CORE = 0
|
|
SF_STATES = 2
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 1.0175266581 -0.0000000000 -0.0000000000
|
|
2 C -0.0000000000 1.0175266581 0.0000000000
|
|
3 C -1.0175266581 0.0000000000 0.0000000000
|
|
4 C -0.0000000000 -1.0175266581 -0.0000000000
|
|
5 H 2.0905266581 -0.0000000000 -0.0000000000
|
|
6 H -0.0000000000 2.0905266581 -0.0000000000
|
|
7 H -2.0905266581 -0.0000000000 0.0000000000
|
|
8 H 0.0000000000 -2.0905266581 -0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D2h NOp = 8
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 99.49319151 hartrees
|
|
There are 15 alpha and 13 beta electrons
|
|
|
|
Q-Chem warning in module forms1/BasisType.C, line 1983:
|
|
|
|
You are not using the predefined 5D/6D in this basis set.
|
|
|
|
Requested basis set is cc-pVTZ
|
|
There are 64 shells and 200 basis functions
|
|
Total memory of 4000 MB is distributed as follows:
|
|
MEM_STATIC is set to 100 MB
|
|
QALLOC/CCMAN JOB total memory use is 3900 MB
|
|
Warning: actual memory use might exceed 4000 MB
|
|
|
|
Total QAlloc Memory Limit 4000 MB
|
|
Mega-Array Size 98 MB
|
|
MEM_STATIC part 100 MB
|
|
|
|
Distance Matrix (Angstroms)
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
C ( 2) 1.439000
|
|
C ( 3) 2.035053 1.439000
|
|
C ( 4) 1.439000 2.035053 1.439000
|
|
H ( 5) 1.073000 2.325008 3.108053 2.325008
|
|
H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451
|
|
H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451
|
|
H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053
|
|
H ( 7)
|
|
H ( 8) 2.956451
|
|
|
|
A cutoff of 1.0D-11 yielded 2048 shell pairs
|
|
There are 20278 function pairs
|
|
Smallest overlap matrix eigenvalue = 3.56E-05
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000023 hartrees
|
|
Guess from superposition of atomic densities
|
|
Warning: Energy on first SCF cycle will be non-variational
|
|
SAD guess density has 10.376820 electrons
|
|
An unrestricted Hartree-Fock SCF calculation will be
|
|
performed using Pulay DIIS extrapolation
|
|
SCF converges when DIIS error is below 1.0E-08
|
|
---------------------------------------
|
|
Cycle Energy DIIS Error
|
|
---------------------------------------
|
|
1 -32.2778287546 4.66E-02
|
|
2 -98.0509551843 1.29E-01
|
|
3 -103.5055709772 1.23E-01
|
|
4 -103.6380244370 1.23E-01
|
|
5 -103.6118979944 1.23E-01
|
|
6 -103.5764953164 1.23E-01
|
|
7 -103.5618163860 1.23E-01
|
|
8 -103.5701634681 1.23E-01
|
|
9 -103.6151767669 1.23E-01
|
|
10 -139.3038504835 4.03E-02
|
|
11 -148.4507452223 3.08E-02
|
|
12 -153.4106749383 6.56E-03
|
|
13 -153.6814538298 1.93E-03
|
|
14 -153.7033688819 3.30E-04
|
|
15 -153.7049555453 8.08E-05
|
|
16 -153.7052979512 2.45E-05
|
|
17 -153.7054247359 9.70E-06
|
|
18 -153.7054702252 4.00E-06
|
|
19 -153.7054802701 6.47E-07
|
|
20 -153.7054804596 1.97E-07
|
|
21 -153.7054804823 5.49E-08
|
|
22 -153.7054804865 1.36E-08
|
|
23 -153.7054804871 4.29E-09 Convergence criterion met
|
|
---------------------------------------
|
|
<S^2> = 2.0174
|
|
SCF time: CPU 37.29 s wall 38.58 s
|
|
SCF energy in the final basis set = -153.70548049
|
|
Total energy in the final basis set = -153.70548049
|
|
================================================================================
|
|
| |
|
|
| A D C M A N |
|
|
| |
|
|
------------------------------------------------------------------------------
|
|
| |
|
|
| Components: |
|
|
| |
|
|
| - libvmm - 1.3-trunk |
|
|
| Authors: |
|
|
| Evgeny Epifanovsky, Ilya Kaliman |
|
|
| |
|
|
| - libtensor - 2.5-trunk |
|
|
| Authors: |
|
|
| Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, |
|
|
| Ilya Kaliman |
|
|
| |
|
|
| - libwfa - 1.1-beta |
|
|
| Authors: |
|
|
| Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit |
|
|
| |
|
|
| - libadc - 1.1-trunk |
|
|
| Authors: |
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
| Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel |
|
|
| |
|
|
| - adcman - 2.6-trunk |
|
|
| Authors: |
|
|
| Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, |
|
|
| Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, |
|
|
| Matthias Schneider, Jan Wenzel, Andreas Dreuw |
|
|
| |
|
|
| Authors of earlier versions of ADCMAN: |
|
|
| Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit |
|
|
| |
|
|
================================================================================
|
|
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
|
|
6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u
|
|
0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
|
|
2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag
|
|
0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
|
|
10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
|
|
0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
|
|
4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
|
|
1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
|
|
14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g
|
|
1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
|
|
4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g
|
|
1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
|
|
2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag
|
|
1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
|
|
8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g
|
|
2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
|
|
6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au
|
|
2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
|
|
10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u
|
|
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
|
|
7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag
|
|
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
|
|
19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g
|
|
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
|
|
9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g
|
|
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
|
|
29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u
|
|
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
|
|
15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u
|
|
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
|
|
32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u
|
|
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
|
|
25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag
|
|
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
|
|
19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag
|
|
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
|
|
8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u
|
|
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
|
|
38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u
|
|
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
|
|
19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g
|
|
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
|
|
31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u
|
|
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
|
|
34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u
|
|
30.833
|
|
48 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.688 -0.534 -0.505 -0.505 -0.383
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
|
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
|
|
5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag
|
|
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
|
|
10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u
|
|
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
|
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
|
|
3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u
|
|
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
|
|
6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u
|
|
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
|
|
12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g
|
|
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
|
|
5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u
|
|
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
|
|
14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag
|
|
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
|
|
24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g
|
|
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
|
|
17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g
|
|
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
|
|
12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u
|
|
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
|
|
4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au
|
|
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
|
|
10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au
|
|
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
|
|
22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u
|
|
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
|
|
23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u
|
|
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
|
|
12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g
|
|
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
|
|
13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g
|
|
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
|
|
17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag
|
|
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
|
|
28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u
|
|
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
|
|
29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag
|
|
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
|
|
42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag
|
|
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
|
|
33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag
|
|
17.617 17.617 30.836
|
|
35 B3u 35 B2u 48 Ag
|
|
|
|
--------------------------------------------------------------------------------
|
|
HF Summary
|
|
--------------------------------------------------------------------------------
|
|
Energy: -153.7054804871 a.u.
|
|
Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.590122, 91.590121, 20.380120]
|
|
Total <r^2> [a.u.]: 203.560363
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(2) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.6857081472 a.u.
|
|
Total energy: -154.3911886343 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 91.514834, 91.514833, 20.065492]
|
|
Total <r^2> [a.u.]: 203.095159
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(3) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.0270281019 a.u.
|
|
Total energy: -154.4182167362 a.u.
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.621e-01 5.146e-01 0.1181 n n Guess.
|
|
1 4 0 1.067e-01 1.654e-01 0.0046 n n
|
|
2 6 0 3.174e-02 4.887e-02 -0.0075 n n
|
|
3 8 0 9.372e-03 1.445e-02 -0.0088 n n
|
|
4 10 0 2.454e-03 3.480e-03 -0.0089 n n
|
|
5 4 0 8.708e-04 1.248e-03 -0.0089 n n Subspace collapsed.
|
|
6 6 0 3.390e-04 5.128e-04 -0.0089 n n
|
|
7 8 0 1.093e-04 1.730e-04 -0.0089 n n
|
|
8 10 0 3.816e-05 6.585e-05 -0.0089 n n
|
|
9 4 0 1.491e-05 2.581e-05 -0.0089 n n Subspace collapsed.
|
|
10 6 0 7.228e-06 1.336e-05 -0.0089 n n
|
|
11 8 0 2.399e-06 4.523e-06 -0.0089 n n
|
|
12 10 1 7.379e-07 1.377e-06 -0.0089 n y
|
|
13 4 2 2.828e-07 5.396e-07 -0.0089 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = -0.0089 a.u. (converged)
|
|
State 1: excitation energy = -0.0058 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.874e-01 5.548e-01 0.1910 n n Guess.
|
|
1 4 0 9.070e-02 1.419e-01 0.0668 n n
|
|
2 6 0 3.380e-02 5.757e-02 0.0534 n n
|
|
3 8 0 1.240e-02 2.284e-02 0.0509 n n
|
|
4 10 0 3.948e-03 7.525e-03 0.0506 n n
|
|
5 4 0 1.405e-03 2.723e-03 0.0506 n n Subspace collapsed.
|
|
6 6 0 6.779e-04 1.332e-03 0.0505 n n
|
|
7 8 0 1.974e-04 3.877e-04 0.0505 n n
|
|
8 10 0 9.316e-05 1.847e-04 0.0505 n n
|
|
9 4 0 3.394e-05 6.720e-05 0.0505 n n Subspace collapsed.
|
|
10 6 0 1.595e-05 3.169e-05 0.0505 n n
|
|
11 8 0 4.280e-06 8.492e-06 0.0505 n n
|
|
12 10 1 1.871e-06 3.724e-06 0.0505 n y
|
|
13 4 1 7.621e-07 1.520e-06 0.0505 n y Subspace collapsed.
|
|
14 6 2 3.653e-07 7.291e-07 0.0505 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.0505 a.u. (converged)
|
|
State 1: excitation energy = 0.0618 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.755e-01 3.917e-01 0.3350 n n Guess.
|
|
1 4 0 1.031e-01 1.592e-01 0.2421 n n
|
|
2 6 0 4.340e-02 7.317e-02 0.2314 n n
|
|
3 8 0 2.054e-02 3.490e-02 0.2294 n n
|
|
4 10 0 1.634e-02 3.106e-02 0.2291 n n
|
|
5 4 0 8.141e-03 1.502e-02 0.2290 n n Subspace collapsed.
|
|
6 6 0 5.505e-02 1.100e-01 0.2289 n n
|
|
7 8 0 2.709e-02 5.410e-02 0.2289 n n
|
|
8 10 0 1.906e-02 3.807e-02 0.2289 n n
|
|
9 4 0 1.257e-02 2.510e-02 0.2289 n n Subspace collapsed.
|
|
10 6 0 1.440e-02 2.873e-02 0.2289 n n
|
|
11 8 0 7.122e-03 1.421e-02 0.2289 n n
|
|
12 10 0 3.938e-03 7.854e-03 0.2289 n n
|
|
13 4 0 3.052e-03 6.094e-03 0.2289 n n Subspace collapsed.
|
|
14 6 0 2.880e-03 5.754e-03 0.2289 n n
|
|
15 8 0 1.567e-03 3.132e-03 0.2289 n n
|
|
16 10 0 1.642e-03 3.283e-03 0.2289 n n
|
|
17 4 0 8.190e-04 1.637e-03 0.2289 n n Subspace collapsed.
|
|
18 6 0 8.701e-04 1.738e-03 0.2289 n n
|
|
19 8 0 5.696e-04 1.138e-03 0.2289 n n
|
|
20 10 0 5.292e-04 1.058e-03 0.2289 n n
|
|
21 4 0 3.536e-04 7.070e-04 0.2289 n n Subspace collapsed.
|
|
22 6 0 3.131e-04 6.261e-04 0.2289 n n
|
|
23 8 0 1.784e-04 3.567e-04 0.2289 n n
|
|
24 10 0 1.939e-04 3.878e-04 0.2289 n n
|
|
25 4 0 1.134e-04 2.267e-04 0.2289 n n Subspace collapsed.
|
|
26 6 0 1.431e-04 2.861e-04 0.2289 n n
|
|
27 8 0 1.129e-04 2.258e-04 0.2289 n n
|
|
28 10 0 1.079e-04 2.157e-04 0.2289 n n
|
|
29 4 0 6.874e-05 1.375e-04 0.2289 n n Subspace collapsed.
|
|
30 6 0 5.514e-05 1.103e-04 0.2289 n n
|
|
31 8 1 3.118e-05 6.236e-05 0.2289 y n
|
|
32 10 1 3.243e-05 6.485e-05 0.2289 y n
|
|
33 4 1 2.202e-05 4.404e-05 0.2289 y n Subspace collapsed.
|
|
34 6 1 2.954e-05 5.907e-05 0.2289 y n
|
|
35 8 1 2.405e-05 4.810e-05 0.2289 y n
|
|
36 10 1 2.430e-05 4.859e-05 0.2289 y n
|
|
37 4 1 1.482e-05 2.965e-05 0.2289 y n Subspace collapsed.
|
|
38 6 1 1.141e-05 2.281e-05 0.2289 y n
|
|
39 8 1 6.325e-06 1.265e-05 0.2289 y n
|
|
40 10 1 6.603e-06 1.321e-05 0.2289 y n
|
|
41 4 1 4.627e-06 9.254e-06 0.2289 y n Subspace collapsed.
|
|
42 6 1 6.566e-06 1.313e-05 0.2289 y n
|
|
43 8 1 5.337e-06 1.067e-05 0.2289 y n
|
|
44 10 1 5.405e-06 1.081e-05 0.2289 y n
|
|
45 4 1 3.104e-06 6.208e-06 0.2289 y n Subspace collapsed.
|
|
46 6 1 2.191e-06 4.383e-06 0.2289 y n
|
|
47 8 1 1.596e-06 3.193e-06 0.2289 y n
|
|
48 10 1 1.457e-06 2.914e-06 0.2289 y n
|
|
49 4 1 1.115e-06 2.229e-06 0.2289 y n Subspace collapsed.
|
|
50 6 1 1.323e-06 2.645e-06 0.2289 y n
|
|
51 8 1 1.035e-06 2.069e-06 0.2289 y n
|
|
52 10 1 1.294e-06 2.588e-06 0.2289 y n
|
|
53 4 1 6.264e-07 1.253e-06 0.2289 y n Subspace collapsed.
|
|
54 6 1 5.224e-07 1.045e-06 0.2289 y n
|
|
55 8 2 4.050e-07 8.100e-07 0.2289 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2289 a.u. (converged)
|
|
State 1: excitation energy = 0.2384 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3g ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.755e-01 3.917e-01 0.3350 n n Guess.
|
|
1 4 0 1.031e-01 1.592e-01 0.2421 n n
|
|
2 6 0 4.340e-02 7.317e-02 0.2314 n n
|
|
3 8 0 2.054e-02 3.490e-02 0.2294 n n
|
|
4 10 0 1.634e-02 3.106e-02 0.2291 n n
|
|
5 4 0 8.141e-03 1.502e-02 0.2290 n n Subspace collapsed.
|
|
6 6 0 5.506e-02 1.100e-01 0.2289 n n
|
|
7 8 0 2.709e-02 5.410e-02 0.2289 n n
|
|
8 10 0 1.906e-02 3.807e-02 0.2289 n n
|
|
9 4 0 1.257e-02 2.510e-02 0.2289 n n Subspace collapsed.
|
|
10 6 0 1.440e-02 2.873e-02 0.2289 n n
|
|
11 8 0 7.122e-03 1.421e-02 0.2289 n n
|
|
12 10 0 3.937e-03 7.854e-03 0.2289 n n
|
|
13 4 0 3.052e-03 6.094e-03 0.2289 n n Subspace collapsed.
|
|
14 6 0 2.880e-03 5.753e-03 0.2289 n n
|
|
15 8 0 1.567e-03 3.131e-03 0.2289 n n
|
|
16 10 0 1.642e-03 3.283e-03 0.2289 n n
|
|
17 4 0 8.190e-04 1.637e-03 0.2289 n n Subspace collapsed.
|
|
18 6 0 8.701e-04 1.738e-03 0.2289 n n
|
|
19 8 0 5.696e-04 1.138e-03 0.2289 n n
|
|
20 10 0 5.292e-04 1.058e-03 0.2289 n n
|
|
21 4 0 3.536e-04 7.070e-04 0.2289 n n Subspace collapsed.
|
|
22 6 0 3.131e-04 6.261e-04 0.2289 n n
|
|
23 8 0 1.784e-04 3.567e-04 0.2289 n n
|
|
24 10 0 1.939e-04 3.878e-04 0.2289 n n
|
|
25 4 0 1.134e-04 2.267e-04 0.2289 n n Subspace collapsed.
|
|
26 6 0 1.431e-04 2.861e-04 0.2289 n n
|
|
27 8 0 1.129e-04 2.258e-04 0.2289 n n
|
|
28 10 0 1.079e-04 2.157e-04 0.2289 n n
|
|
29 4 0 6.874e-05 1.375e-04 0.2289 n n Subspace collapsed.
|
|
30 6 0 5.514e-05 1.103e-04 0.2289 n n
|
|
31 8 1 3.118e-05 6.236e-05 0.2289 y n
|
|
32 10 1 3.243e-05 6.485e-05 0.2289 y n
|
|
33 4 1 2.202e-05 4.404e-05 0.2289 y n Subspace collapsed.
|
|
34 6 1 2.954e-05 5.907e-05 0.2289 y n
|
|
35 8 1 2.405e-05 4.810e-05 0.2289 y n
|
|
36 10 1 2.430e-05 4.859e-05 0.2289 y n
|
|
37 4 1 1.482e-05 2.965e-05 0.2289 y n Subspace collapsed.
|
|
38 6 1 1.141e-05 2.281e-05 0.2289 y n
|
|
39 8 1 6.325e-06 1.265e-05 0.2289 y n
|
|
40 10 1 6.603e-06 1.321e-05 0.2289 y n
|
|
41 4 1 4.627e-06 9.254e-06 0.2289 y n Subspace collapsed.
|
|
42 6 1 6.566e-06 1.313e-05 0.2289 y n
|
|
43 8 1 5.337e-06 1.067e-05 0.2289 y n
|
|
44 10 1 5.405e-06 1.081e-05 0.2289 y n
|
|
45 4 1 3.104e-06 6.208e-06 0.2289 y n Subspace collapsed.
|
|
46 6 1 2.191e-06 4.382e-06 0.2289 y n
|
|
47 8 1 1.596e-06 3.193e-06 0.2289 y n
|
|
48 10 1 1.457e-06 2.914e-06 0.2289 y n
|
|
49 4 1 1.115e-06 2.230e-06 0.2289 y n Subspace collapsed.
|
|
50 6 1 1.323e-06 2.645e-06 0.2289 y n
|
|
51 8 1 1.035e-06 2.069e-06 0.2289 y n
|
|
52 10 1 1.294e-06 2.588e-06 0.2289 y n
|
|
53 4 1 6.264e-07 1.253e-06 0.2289 y n Subspace collapsed.
|
|
54 6 1 5.224e-07 1.045e-06 0.2289 y n
|
|
55 8 2 4.050e-07 8.100e-07 0.2289 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2289 a.u. (converged)
|
|
State 1: excitation energy = 0.2384 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep Au ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.808e-01 3.972e-01 0.3654 n n Guess.
|
|
1 4 0 1.176e-01 1.681e-01 0.2700 n n
|
|
2 6 0 4.288e-02 6.271e-02 0.2534 n n
|
|
3 8 0 2.822e-02 4.079e-02 0.2494 n n
|
|
4 10 0 2.081e-02 2.965e-02 0.2475 n n
|
|
5 4 0 1.281e-02 2.006e-02 0.2467 n n Subspace collapsed.
|
|
6 6 0 1.847e-02 2.806e-02 0.2458 n n
|
|
7 8 0 2.018e-02 2.934e-02 0.2444 n n
|
|
8 10 0 1.369e-02 2.031e-02 0.2434 n n
|
|
9 4 0 1.120e-02 1.699e-02 0.2431 n n Subspace collapsed.
|
|
10 6 0 1.293e-02 1.856e-02 0.2427 n n
|
|
11 8 0 1.336e-02 2.019e-02 0.2422 n n
|
|
12 10 0 1.633e-02 2.682e-02 0.2415 n n
|
|
13 4 0 1.152e-02 1.817e-02 0.2409 n n Subspace collapsed.
|
|
14 6 0 1.135e-02 1.667e-02 0.2405 n n
|
|
15 8 0 8.715e-03 1.302e-02 0.2402 n n
|
|
16 10 0 8.997e-03 1.305e-02 0.2400 n n
|
|
17 4 0 7.367e-03 1.145e-02 0.2399 n n Subspace collapsed.
|
|
18 6 0 9.074e-03 1.380e-02 0.2397 n n
|
|
19 8 0 7.449e-03 1.196e-02 0.2394 n n
|
|
20 10 0 8.670e-03 1.370e-02 0.2393 n n
|
|
21 4 0 5.938e-03 9.224e-03 0.2391 n n Subspace collapsed.
|
|
22 6 0 6.073e-03 8.849e-03 0.2390 n n
|
|
23 8 0 3.937e-03 5.763e-03 0.2389 n n
|
|
24 10 0 4.306e-03 6.549e-03 0.2389 n n
|
|
25 4 0 3.323e-03 4.983e-03 0.2389 n n Subspace collapsed.
|
|
26 6 0 4.312e-03 6.420e-03 0.2388 n n
|
|
27 8 0 3.165e-03 4.882e-03 0.2388 n n
|
|
28 10 0 3.721e-03 5.545e-03 0.2388 n n
|
|
29 4 0 2.484e-03 3.672e-03 0.2387 n n Subspace collapsed.
|
|
30 6 0 2.635e-03 3.817e-03 0.2387 n n
|
|
31 8 0 1.595e-03 2.302e-03 0.2387 n n
|
|
32 10 0 1.825e-03 2.925e-03 0.2387 n n
|
|
33 4 0 1.343e-03 1.901e-03 0.2387 n n Subspace collapsed.
|
|
34 6 0 1.799e-03 2.552e-03 0.2387 n n
|
|
35 8 0 1.254e-03 1.823e-03 0.2387 n n
|
|
36 10 0 1.506e-03 2.159e-03 0.2387 n n
|
|
37 4 0 9.896e-04 1.426e-03 0.2387 n n Subspace collapsed.
|
|
38 6 0 1.079e-03 1.654e-03 0.2387 n n
|
|
39 8 0 6.334e-04 9.655e-04 0.2387 n n
|
|
40 10 0 7.493e-04 1.257e-03 0.2387 n n
|
|
41 4 0 5.325e-04 7.992e-04 0.2387 n n Subspace collapsed.
|
|
42 6 0 7.256e-04 1.093e-03 0.2387 n n
|
|
43 8 0 4.928e-04 7.239e-04 0.2387 n n
|
|
44 10 0 6.023e-04 9.169e-04 0.2387 n n
|
|
45 4 0 3.917e-04 5.994e-04 0.2387 n n Subspace collapsed.
|
|
46 6 0 4.359e-04 7.025e-04 0.2387 n n
|
|
47 8 0 2.517e-04 4.029e-04 0.2387 n n
|
|
48 10 0 3.061e-04 5.327e-04 0.2387 n n
|
|
49 4 0 2.115e-04 3.346e-04 0.2387 n n Subspace collapsed.
|
|
50 6 0 2.909e-04 4.618e-04 0.2387 n n
|
|
51 8 0 1.947e-04 3.028e-04 0.2387 n n
|
|
52 10 0 2.412e-04 3.863e-04 0.2387 n n
|
|
53 4 0 1.558e-04 2.509e-04 0.2387 n n Subspace collapsed.
|
|
54 6 0 1.760e-04 2.961e-04 0.2387 n n
|
|
55 8 0 1.007e-04 1.680e-04 0.2387 n n
|
|
56 10 0 1.254e-04 2.247e-04 0.2387 n n
|
|
57 4 0 8.455e-05 1.399e-04 0.2387 n n Subspace collapsed.
|
|
58 6 0 1.169e-04 1.942e-04 0.2387 n n
|
|
59 8 0 7.755e-05 1.266e-04 0.2387 n n
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2387 a.u. (not converged)
|
|
State 1: excitation energy = 0.2413 a.u. (not converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B1u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 2.744e-01 3.884e-01 0.3441 n n Guess.
|
|
1 4 0 9.978e-02 1.443e-01 0.2536 n n
|
|
2 6 0 3.798e-02 5.456e-02 0.2412 n n
|
|
3 8 0 2.224e-02 3.210e-02 0.2384 n n
|
|
4 10 0 1.380e-02 2.044e-02 0.2376 n n
|
|
5 4 0 7.632e-03 1.171e-02 0.2373 n n Subspace collapsed.
|
|
6 6 0 1.009e-02 1.652e-02 0.2370 n n
|
|
7 8 0 8.583e-03 1.554e-02 0.2366 n n
|
|
8 10 0 8.260e-03 1.490e-02 0.2362 n n
|
|
9 4 0 5.695e-03 1.062e-02 0.2360 n n Subspace collapsed.
|
|
10 6 0 8.651e-03 1.484e-02 0.2358 n n
|
|
11 8 0 6.157e-03 1.074e-02 0.2356 n n
|
|
12 10 0 1.799e-02 3.333e-02 0.2351 n n
|
|
13 4 0 8.334e-03 1.551e-02 0.2346 n n Subspace collapsed.
|
|
14 6 0 1.538e-02 2.791e-02 0.2340 n n
|
|
15 8 0 1.363e-02 2.539e-02 0.2330 n n
|
|
16 10 0 2.447e-02 4.028e-02 0.2316 n n
|
|
17 4 0 1.531e-02 2.816e-02 0.2303 n n Subspace collapsed.
|
|
18 6 0 2.087e-02 3.430e-02 0.2289 n n
|
|
19 8 0 1.177e-02 1.888e-02 0.2278 n n
|
|
20 10 0 2.652e-02 3.866e-02 0.2270 n n
|
|
21 4 0 1.141e-02 1.676e-02 0.2263 n n Subspace collapsed.
|
|
22 6 0 1.968e-02 2.958e-02 0.2256 n n
|
|
23 8 0 1.149e-02 1.680e-02 0.2249 n n
|
|
24 10 0 1.901e-02 3.389e-02 0.2246 n n
|
|
25 4 0 9.482e-03 1.436e-02 0.2243 n n Subspace collapsed.
|
|
26 6 0 1.427e-02 2.512e-02 0.2241 n n
|
|
27 8 0 8.030e-03 1.405e-02 0.2239 n n
|
|
28 10 0 1.357e-02 2.511e-02 0.2239 n n
|
|
29 4 0 6.660e-03 1.192e-02 0.2238 n n Subspace collapsed.
|
|
30 6 0 9.442e-03 1.738e-02 0.2238 n n
|
|
31 8 0 4.775e-03 8.539e-03 0.2237 n n
|
|
32 10 0 7.372e-03 1.409e-02 0.2237 n n
|
|
33 4 0 3.601e-03 6.444e-03 0.2237 n n Subspace collapsed.
|
|
34 6 0 5.301e-03 1.002e-02 0.2236 n n
|
|
35 8 0 3.079e-03 5.862e-03 0.2236 n n
|
|
36 10 0 4.544e-03 8.722e-03 0.2236 n n
|
|
37 4 0 2.392e-03 4.557e-03 0.2236 n n Subspace collapsed.
|
|
38 6 0 3.069e-03 5.865e-03 0.2236 n n
|
|
39 8 0 1.545e-03 2.905e-03 0.2236 n n
|
|
40 10 0 2.358e-03 4.598e-03 0.2236 n n
|
|
41 4 0 1.136e-03 2.129e-03 0.2236 n n Subspace collapsed.
|
|
42 6 0 1.671e-03 3.233e-03 0.2236 n n
|
|
43 8 0 9.906e-04 1.926e-03 0.2236 n n
|
|
44 10 0 1.424e-03 2.780e-03 0.2236 n n
|
|
45 4 0 7.634e-04 1.485e-03 0.2236 n n Subspace collapsed.
|
|
46 6 0 9.486e-04 1.846e-03 0.2236 n n
|
|
47 8 0 4.838e-04 9.330e-04 0.2236 n n
|
|
48 10 0 7.432e-04 1.464e-03 0.2236 n n
|
|
49 4 0 3.525e-04 6.784e-04 0.2236 n n Subspace collapsed.
|
|
50 6 0 5.192e-04 1.018e-03 0.2236 n n
|
|
51 8 0 3.149e-04 6.201e-04 0.2236 n n
|
|
52 10 0 4.477e-04 8.827e-04 0.2236 n n
|
|
53 4 0 2.408e-04 4.740e-04 0.2236 n n Subspace collapsed.
|
|
54 6 0 2.939e-04 5.782e-04 0.2236 n n
|
|
55 8 0 1.525e-04 2.985e-04 0.2236 n n
|
|
56 10 0 2.354e-04 4.668e-04 0.2236 n n
|
|
57 4 0 1.103e-04 2.157e-04 0.2236 n n Subspace collapsed.
|
|
58 6 0 1.620e-04 3.201e-04 0.2236 n n
|
|
59 8 0 1.005e-04 1.992e-04 0.2236 n n
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.2236 a.u. (not converged)
|
|
State 1: excitation energy = 0.2270 a.u. (not converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B2u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.674e-01 5.482e-01 0.3376 n n Guess.
|
|
1 4 0 2.307e-01 3.484e-01 0.2848 n n
|
|
2 6 0 1.555e-01 2.485e-01 0.1834 n n
|
|
3 8 0 6.096e-02 8.823e-02 0.1465 n n
|
|
4 10 0 2.831e-02 4.846e-02 0.1408 n n
|
|
5 4 0 1.141e-02 2.013e-02 0.1403 n n Subspace collapsed.
|
|
6 6 0 1.106e-02 2.164e-02 0.1402 n n
|
|
7 8 0 9.153e-03 1.822e-02 0.1402 n n
|
|
8 10 0 6.517e-03 1.302e-02 0.1402 n n
|
|
9 4 0 5.170e-03 1.033e-02 0.1402 n n Subspace collapsed.
|
|
10 6 0 3.839e-03 7.676e-03 0.1402 n n
|
|
11 8 0 2.992e-03 5.984e-03 0.1402 n n
|
|
12 10 0 2.161e-03 4.323e-03 0.1402 n n
|
|
13 4 0 1.369e-03 2.738e-03 0.1402 n n Subspace collapsed.
|
|
14 6 0 1.393e-03 2.787e-03 0.1402 n n
|
|
15 8 0 1.176e-03 2.352e-03 0.1402 n n
|
|
16 10 0 8.392e-04 1.678e-03 0.1402 n n
|
|
17 4 1 7.008e-04 1.402e-03 0.1402 y n Subspace collapsed.
|
|
18 6 1 4.717e-04 9.433e-04 0.1402 y n
|
|
19 8 1 3.444e-04 6.887e-04 0.1402 y n
|
|
20 10 1 3.399e-04 6.798e-04 0.1402 y n
|
|
21 4 1 1.908e-04 3.816e-04 0.1402 y n Subspace collapsed.
|
|
22 6 1 1.701e-04 3.402e-04 0.1402 y n
|
|
23 8 1 1.625e-04 3.251e-04 0.1402 y n
|
|
24 10 1 1.304e-04 2.607e-04 0.1402 y n
|
|
25 4 1 9.545e-05 1.909e-04 0.1402 y n Subspace collapsed.
|
|
26 6 1 5.863e-05 1.173e-04 0.1402 y n
|
|
27 8 1 5.208e-05 1.042e-04 0.1402 y n
|
|
28 10 1 4.690e-05 9.380e-05 0.1402 y n
|
|
29 4 1 2.652e-05 5.305e-05 0.1402 y n Subspace collapsed.
|
|
30 6 1 2.168e-05 4.337e-05 0.1402 y n
|
|
31 8 1 2.009e-05 4.018e-05 0.1402 y n
|
|
32 10 1 1.933e-05 3.866e-05 0.1402 y n
|
|
33 4 1 1.094e-05 2.187e-05 0.1402 y n Subspace collapsed.
|
|
34 6 1 7.494e-06 1.499e-05 0.1402 y n
|
|
35 8 1 6.349e-06 1.270e-05 0.1402 y n
|
|
36 9 1 4.939e-06 9.879e-06 0.1402 y n
|
|
37 10 1 5.297e-06 1.059e-05 0.1402 y n
|
|
38 3 1 1.927e-06 3.853e-06 0.1402 y n Subspace collapsed.
|
|
39 4 1 1.807e-06 3.614e-06 0.1402 y n
|
|
40 5 1 1.129e-06 2.258e-06 0.1402 y n
|
|
41 6 1 8.437e-07 1.687e-06 0.1402 y n
|
|
42 7 1 9.365e-07 1.873e-06 0.1402 y n
|
|
43 8 1 7.334e-07 1.467e-06 0.1402 y n
|
|
44 9 2 2.802e-07 5.604e-07 0.1402 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1402 a.u. (converged)
|
|
State 1: excitation energy = 0.2390 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
Starting Davidson for excited states of irrep B3u ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.674e-01 5.482e-01 0.3376 n n Guess.
|
|
1 4 0 2.307e-01 3.484e-01 0.2848 n n
|
|
2 6 0 1.555e-01 2.485e-01 0.1834 n n
|
|
3 8 0 6.096e-02 8.823e-02 0.1465 n n
|
|
4 10 0 2.831e-02 4.846e-02 0.1408 n n
|
|
5 4 0 1.141e-02 2.013e-02 0.1403 n n Subspace collapsed.
|
|
6 6 0 1.106e-02 2.164e-02 0.1402 n n
|
|
7 8 0 9.153e-03 1.822e-02 0.1402 n n
|
|
8 10 0 6.517e-03 1.302e-02 0.1402 n n
|
|
9 4 0 5.170e-03 1.033e-02 0.1402 n n Subspace collapsed.
|
|
10 6 0 3.839e-03 7.676e-03 0.1402 n n
|
|
11 8 0 2.992e-03 5.984e-03 0.1402 n n
|
|
12 10 0 2.161e-03 4.323e-03 0.1402 n n
|
|
13 4 0 1.369e-03 2.738e-03 0.1402 n n Subspace collapsed.
|
|
14 6 0 1.393e-03 2.787e-03 0.1402 n n
|
|
15 8 0 1.176e-03 2.352e-03 0.1402 n n
|
|
16 10 0 8.392e-04 1.678e-03 0.1402 n n
|
|
17 4 1 7.008e-04 1.402e-03 0.1402 y n Subspace collapsed.
|
|
18 6 1 4.717e-04 9.433e-04 0.1402 y n
|
|
19 8 1 3.444e-04 6.887e-04 0.1402 y n
|
|
20 10 1 3.399e-04 6.798e-04 0.1402 y n
|
|
21 4 1 1.908e-04 3.816e-04 0.1402 y n Subspace collapsed.
|
|
22 6 1 1.701e-04 3.402e-04 0.1402 y n
|
|
23 8 1 1.625e-04 3.251e-04 0.1402 y n
|
|
24 10 1 1.304e-04 2.607e-04 0.1402 y n
|
|
25 4 1 9.545e-05 1.909e-04 0.1402 y n Subspace collapsed.
|
|
26 6 1 5.863e-05 1.173e-04 0.1402 y n
|
|
27 8 1 5.208e-05 1.042e-04 0.1402 y n
|
|
28 10 1 4.690e-05 9.380e-05 0.1402 y n
|
|
29 4 1 2.652e-05 5.305e-05 0.1402 y n Subspace collapsed.
|
|
30 6 1 2.168e-05 4.337e-05 0.1402 y n
|
|
31 8 1 2.009e-05 4.018e-05 0.1402 y n
|
|
32 10 1 1.933e-05 3.866e-05 0.1402 y n
|
|
33 4 1 1.094e-05 2.187e-05 0.1402 y n Subspace collapsed.
|
|
34 6 1 7.494e-06 1.499e-05 0.1402 y n
|
|
35 8 1 6.348e-06 1.270e-05 0.1402 y n
|
|
36 9 1 4.939e-06 9.878e-06 0.1402 y n
|
|
37 10 1 5.297e-06 1.059e-05 0.1402 y n
|
|
38 3 1 1.927e-06 3.854e-06 0.1402 y n Subspace collapsed.
|
|
39 4 1 1.808e-06 3.615e-06 0.1402 y n
|
|
40 5 1 1.129e-06 2.258e-06 0.1402 y n
|
|
41 6 1 8.438e-07 1.688e-06 0.1402 y n
|
|
42 7 1 9.367e-07 1.873e-06 0.1402 y n
|
|
43 8 1 7.334e-07 1.467e-06 0.1402 y n
|
|
44 9 2 2.802e-07 5.605e-07 0.1402 y y Converged.
|
|
--------------------------------------------------------------------------------
|
|
Davidson Summary:
|
|
------------------------------------------------------------
|
|
State 0: excitation energy = 0.1402 a.u. (converged)
|
|
State 1: excitation energy = 0.2390 a.u. (converged)
|
|
------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Excited State Summary
|
|
--------------------------------------------------------------------------------
|
|
Performing a spin-flip ADC calculation
|
|
--------------------------------------------------------------------------------
|
|
|
|
Excited state 1 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1g R^2 = 5.39607e-07
|
|
|
|
Total energy: -154.4270930033 a.u.
|
|
Excitation energy: -0.241536 eV
|
|
|
|
Osc. strength: -0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9492, V2^2 = 0.0508
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B2g) B 0.6637
|
|
1 (B3g) A 1 (B3g) B -0.6637
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 2 (Ag) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1g R^2 = 1.69182e-07
|
|
|
|
Total energy: -154.4240259965 a.u.
|
|
Excitation energy: -0.158078 eV
|
|
|
|
Osc. strength: -0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9272, V2^2 = 0.0728
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B3g) B -0.6652
|
|
1 (B2g) A 1 (B2g) B -0.6652
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 3 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Ag R^2 = 7.29055e-07
|
|
|
|
Total energy: -154.3676697139 a.u.
|
|
Excitation energy: 1.375454 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.8658, V2^2 = 0.1342
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) B 0.6495
|
|
1 (B3g) A 1 (B2g) B -0.6495
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 4 (B1g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 3 (-) Ag R^2 = 4.69277e-08
|
|
|
|
Total energy: -154.3564028209 a.u.
|
|
Excitation energy: 1.682042 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9287, V2^2 = 0.0713
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 1 (B2g) B -0.6730
|
|
1 (B2g) A 1 (B3g) B -0.6730
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 5 (B2u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3u R^2 = 2.95717e-13
|
|
|
|
Total energy: -154.2780156721 a.u.
|
|
Excitation energy: 3.815065 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.3662, V2^2 = 0.6338
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 2 (B1u) B -0.4145
|
|
1 (B1u) A 1 (B3g) B 0.3909
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 6 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2u R^2 = 2.95612e-13
|
|
|
|
Total energy: -154.2780156498 a.u.
|
|
Excitation energy: 3.815066 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.3662, V2^2 = 0.6338
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 2 (B1u) B 0.4145
|
|
1 (B1u) A 1 (B2g) B 0.3909
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 7 (B1u) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) Au R^2 = 2.68318e-05
|
|
|
|
Total energy: -154.1945956801 a.u.
|
|
Excitation energy: 6.085038 eV
|
|
|
|
|
|
|
|
V1^2 = 0.8829, V2^2 = 0.1171
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B3u) A 1 (B2g) B -0.6422
|
|
3 (B2u) A 1 (B3g) B -0.6422
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 8 (B1u) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) Au R^2 = 1.99171e-04
|
|
|
|
Total energy: -154.1912270773 a.u.
|
|
Excitation energy: 6.176703 eV
|
|
|
|
|
|
|
|
V1^2 = 0.8662, V2^2 = 0.1338
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B2u) A 1 (B3g) B -0.6374
|
|
3 (B3u) A 1 (B2g) B 0.6374
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 9 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B3g R^2 = 1.35590e-09
|
|
|
|
Total energy: -154.1893446887 a.u.
|
|
Excitation energy: 6.227925 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9184, V2^2 = 0.0816
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 6 (Ag ) B 0.8822
|
|
1 (B2g) A 7 (Ag ) B -0.2865
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 10 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B2g R^2 = 1.35613e-09
|
|
|
|
Total energy: -154.1893445929 a.u.
|
|
Excitation energy: 6.227928 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.9184, V2^2 = 0.0816
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 6 (Ag ) B 0.8822
|
|
1 (B3g) A 7 (Ag ) B 0.2865
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 11 (B3g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2g R^2 = 8.10002e-07
|
|
|
|
Total energy: -154.1798387668 a.u.
|
|
Excitation energy: 6.486594 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.0119, V2^2 = 0.9881
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 6 (Ag ) A 1 (B2g) B -0.4257
|
|
1 (B2g) A 1 (B3g) A 7 (Ag ) A 1 (B2g) B 0.1593
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 12 (B2g) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3g R^2 = 8.09990e-07
|
|
|
|
Total energy: -154.1798386668 a.u.
|
|
Excitation energy: 6.486597 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.0119, V2^2 = 0.9881
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 1 (B3g) A 6 (Ag ) A 1 (B3g) B 0.4257
|
|
1 (B2g) A 1 (B3g) A 7 (Ag ) A 1 (B3g) B 0.1593
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 13 (Au) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 1 (-) B1u R^2 = 8.95560e-05
|
|
|
|
Total energy: -154.1795491705 a.u.
|
|
Excitation energy: 6.494475 eV
|
|
|
|
|
|
|
|
V1^2 = 0.7059, V2^2 = 0.2941
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B2u) A 1 (B2g) B 0.5121
|
|
3 (B3u) A 1 (B3g) B 0.5121
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 14 (B3u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B2u R^2 = 5.60461e-07
|
|
|
|
Total energy: -154.1791861720 a.u.
|
|
Excitation energy: 6.504352 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.5696, V2^2 = 0.4304
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B2g) A 2 (B1u) B 0.5598
|
|
1 (B1u) A 1 (B2g) B 0.4456
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 15 (B2u) [converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B3u R^2 = 5.60423e-07
|
|
|
|
Total energy: -154.1791861591 a.u.
|
|
Excitation energy: 6.504353 eV
|
|
|
|
Osc. strength: 0.000000
|
|
Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
<i|r^2|0> [a.u.]: [ 0.000000, 0.000000, 0.000000]
|
|
|
|
|
|
V1^2 = 0.5696, V2^2 = 0.4304
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
1 (B3g) A 2 (B1u) B -0.5598
|
|
1 (B1u) A 1 (B3g) B 0.4456
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
Excited state 16 (Au) [not converged]
|
|
----------------------------------------------------------------------------
|
|
Term symbol: 2 (-) B1u R^2 = 1.26625e-04
|
|
|
|
Total energy: -154.1769173528 a.u.
|
|
Excitation energy: 6.566090 eV
|
|
|
|
|
|
|
|
V1^2 = 0.8491, V2^2 = 0.1509
|
|
|
|
Important amplitudes:
|
|
occ i occ j vir a vir b v
|
|
-------------------------------------------------------------
|
|
3 (B3u) A 1 (B3g) B -0.5038
|
|
3 (B2u) A 1 (B2g) B 0.5038
|
|
-------------------------------------------------------------
|
|
----------------------------------------------------------------------------
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Time of ADC calculation: CPU 18341.19 s wall 211526.27 s
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.246 -11.246 -11.246 -11.245 -1.190 -0.895 -0.895 -0.716
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.706 -0.564 -0.550 -0.516 -0.516 -0.289 -0.289
|
|
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.161 0.169 0.174 0.174 0.180 0.296 0.297 0.297
|
|
6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 8 Ag 5 B3u 5 B2u
|
|
0.366 0.382 0.426 0.459 0.459 0.470 0.470 0.488
|
|
2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 6 B3u 6 B2u 9 Ag
|
|
0.511 0.561 0.582 0.594 0.594 0.605 0.645 0.645
|
|
10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u
|
|
0.719 0.725 0.759 0.847 0.847 0.891 0.891 0.936
|
|
4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag
|
|
1.046 1.072 1.085 1.098 1.163 1.163 1.172 1.198
|
|
14 Ag 15 Ag 16 Ag 5 B1g 10 B2u 10 B3u 6 B1u 4 B2g
|
|
1.198 1.202 1.274 1.274 1.351 1.353 1.353 1.380
|
|
4 B3g 7 B1u 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u 7 B1g
|
|
1.459 1.498 1.506 1.517 1.517 1.529 1.529 1.611
|
|
2 Au 17 Ag 18 Ag 5 B2g 5 B3g 13 B3u 13 B2u 19 Ag
|
|
1.646 1.800 1.803 1.827 1.860 1.894 1.894 2.079
|
|
8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u 14 B3u 6 B2g
|
|
2.079 2.087 2.244 2.395 2.395 2.628 2.645 2.663
|
|
6 B3g 22 Ag 9 B1g 15 B3u 15 B2u 23 Ag 24 Ag 3 Au
|
|
2.664 2.684 2.684 2.695 2.752 2.799 2.846 2.846
|
|
10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g 17 B3u 17 B2u
|
|
2.928 2.928 3.038 3.038 3.053 3.106 3.178 3.205
|
|
7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g 12 B1g 26 Ag
|
|
3.208 3.208 3.231 3.301 3.301 3.321 3.373 3.387
|
|
19 B3u 19 B2u 27 Ag 8 B2g 8 B3g 13 B1u 4 Au 9 B2g
|
|
3.387 3.421 3.443 3.443 3.458 3.460 3.483 3.483
|
|
9 B3g 14 B1u 20 B3u 20 B2u 28 Ag 5 Au 10 B3g 10 B2g
|
|
3.547 3.610 3.620 3.682 3.682 3.805 3.808 3.808
|
|
29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au 22 B3u 22 B2u
|
|
3.838 3.840 3.878 3.878 3.881 3.913 3.913 3.920
|
|
15 B1u 14 B1g 11 B3g 11 B2g 31 Ag 23 B2u 23 B3u 16 B1u
|
|
3.926 4.077 4.081 4.081 4.137 4.165 4.165 4.168
|
|
32 Ag 7 Au 24 B3u 24 B2u 15 B1g 12 B2g 12 B3g 17 B1u
|
|
4.240 4.240 4.281 4.286 4.314 4.329 4.329 4.500
|
|
25 B3u 25 B2u 18 B1u 16 B1g 33 Ag 13 B2g 13 B3g 34 Ag
|
|
4.564 4.649 4.659 4.659 4.689 4.689 4.768 4.775
|
|
19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g 17 B1g 36 Ag
|
|
4.982 5.014 5.014 5.023 5.119 5.154 5.173 5.173
|
|
8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag 28 B3u 28 B2u
|
|
5.273 5.289 5.363 5.438 5.438 5.473 5.483 5.483
|
|
38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u 29 B3u 29 B2u
|
|
5.559 5.605 6.067 6.067 6.082 6.119 6.597 6.687
|
|
19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag 42 Ag 21 B1g
|
|
6.704 6.704 7.293 7.293 8.007 8.207 8.396 8.396
|
|
31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag 33 B3u 33 B2u
|
|
8.691 8.691 8.920 9.902 9.992 11.979 17.612 17.612
|
|
34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag 35 B3u 35 B2u
|
|
30.833
|
|
48 Ag
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.236 -11.235 -11.235 -11.234 -1.143 -0.842 -0.842 -0.693
|
|
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
|
|
-0.688 -0.534 -0.505 -0.505 -0.383
|
|
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.099 0.099 0.164 0.179 0.179 0.184 0.301 0.305
|
|
1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u
|
|
0.305 0.309 0.371 0.413 0.430 0.498 0.498 0.509
|
|
5 B2u 8 Ag 2 B1g 3 B1u 3 B1g 6 B3u 6 B2u 9 Ag
|
|
0.513 0.518 0.518 0.592 0.610 0.610 0.620 0.636
|
|
10 Ag 2 B2g 2 B3g 11 Ag 7 B3u 7 B2u 12 Ag 4 B1u
|
|
0.655 0.655 0.729 0.762 0.826 0.853 0.853 0.919
|
|
8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g
|
|
0.919 0.952 1.067 1.085 1.100 1.101 1.172 1.172
|
|
3 B3g 13 Ag 14 Ag 15 Ag 5 B1g 16 Ag 10 B2u 10 B3u
|
|
1.185 1.219 1.232 1.232 1.281 1.281 1.355 1.371
|
|
6 B1u 7 B1u 4 B2g 4 B3g 11 B3u 11 B2u 6 B1g 12 B3u
|
|
1.371 1.382 1.483 1.510 1.512 1.535 1.535 1.543
|
|
12 B2u 7 B1g 2 Au 17 Ag 18 Ag 13 B3u 13 B2u 5 B2g
|
|
1.543 1.627 1.678 1.806 1.807 1.835 1.901 1.906
|
|
5 B3g 19 Ag 8 B1u 20 Ag 8 B1g 21 Ag 9 B1u 14 B2u
|
|
1.906 2.093 2.123 2.123 2.269 2.402 2.402 2.636
|
|
14 B3u 22 Ag 6 B2g 6 B3g 9 B1g 15 B3u 15 B2u 23 Ag
|
|
2.655 2.694 2.694 2.700 2.700 2.732 2.769 2.810
|
|
24 Ag 3 Au 10 B1u 16 B3u 16 B2u 11 B1u 12 B1u 10 B1g
|
|
2.856 2.856 2.954 2.954 3.051 3.051 3.071 3.109
|
|
17 B3u 17 B2u 7 B3g 7 B2g 18 B3u 18 B2u 25 Ag 11 B1g
|
|
3.182 3.225 3.225 3.226 3.254 3.324 3.324 3.344
|
|
12 B1g 19 B3u 19 B2u 26 Ag 27 Ag 8 B2g 8 B3g 13 B1u
|
|
3.391 3.408 3.408 3.445 3.464 3.464 3.464 3.491
|
|
4 Au 9 B2g 9 B3g 14 B1u 28 Ag 20 B3u 20 B2u 5 Au
|
|
3.500 3.500 3.551 3.620 3.643 3.688 3.688 3.809
|
|
10 B3g 10 B2g 29 Ag 30 Ag 13 B1g 21 B3u 21 B2u 6 Au
|
|
3.816 3.816 3.843 3.863 3.886 3.898 3.898 3.917
|
|
22 B3u 22 B2u 14 B1g 15 B1u 31 Ag 11 B3g 11 B2g 23 B2u
|
|
3.917 3.933 3.942 4.084 4.084 4.090 4.138 4.169
|
|
23 B3u 16 B1u 32 Ag 24 B3u 24 B2u 7 Au 15 B1g 17 B1u
|
|
4.179 4.179 4.246 4.246 4.286 4.295 4.317 4.337
|
|
12 B2g 12 B3g 25 B3u 25 B2u 16 B1g 18 B1u 33 Ag 13 B2g
|
|
4.337 4.505 4.581 4.652 4.659 4.659 4.706 4.706
|
|
13 B3g 34 Ag 19 B1u 35 Ag 26 B2u 26 B3u 14 B3g 14 B2g
|
|
4.769 4.778 5.000 5.022 5.022 5.034 5.128 5.158
|
|
17 B1g 36 Ag 8 Au 27 B3u 27 B2u 20 B1u 18 B1g 37 Ag
|
|
5.174 5.174 5.276 5.299 5.375 5.448 5.448 5.484
|
|
28 B3u 28 B2u 38 Ag 39 Ag 40 Ag 15 B2g 15 B3g 21 B1u
|
|
5.486 5.486 5.564 5.607 6.070 6.070 6.091 6.121
|
|
29 B3u 29 B2u 19 B1g 20 B1g 30 B2u 30 B3u 22 B1u 41 Ag
|
|
6.600 6.689 6.711 6.711 7.296 7.296 8.016 8.211
|
|
42 Ag 21 B1g 31 B3u 31 B2u 32 B3u 32 B2u 43 Ag 44 Ag
|
|
8.400 8.400 8.700 8.700 8.930 9.906 9.996 11.984
|
|
33 B3u 33 B2u 34 B3u 34 B2u 45 Ag 46 Ag 22 B1g 47 Ag
|
|
17.617 17.617 30.836
|
|
35 B3u 35 B2u 48 Ag
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.212715 0.532003
|
|
2 C -0.212715 0.532010
|
|
3 C -0.212715 0.532003
|
|
4 C -0.212715 0.532010
|
|
5 H 0.212715 -0.032005
|
|
6 H 0.212715 -0.032008
|
|
7 H 0.212715 -0.032005
|
|
8 H 0.212715 -0.032008
|
|
--------------------------------------------------------
|
|
Sum of atomic charges = -0.000000
|
|
Sum of spin charges = 2.000000
|
|
|
|
-----------------------------------------------------------------
|
|
Cartesian Multipole Moments
|
|
-----------------------------------------------------------------
|
|
Charge (ESU x 10^10)
|
|
-0.0000
|
|
Dipole Moment (Debye)
|
|
X 0.0000 Y -0.0000 Z -0.0000
|
|
Tot 0.0000
|
|
Quadrupole Moments (Debye-Ang)
|
|
XX -21.5324 XY 0.0000 YY -21.5324
|
|
XZ -0.0000 YZ -0.0000 ZZ -27.4120
|
|
Octopole Moments (Debye-Ang^2)
|
|
XXX 0.0000 XXY 0.0000 XYY 0.0000
|
|
YYY -0.0000 XXZ -0.0000 XYZ -0.0000
|
|
YYZ 0.0000 XZZ -0.0000 YZZ -0.0000
|
|
ZZZ -0.0000
|
|
Hexadecapole Moments (Debye-Ang^3)
|
|
XXXX -106.6415 XXXY 0.0000 XXYY -44.8096
|
|
XYYY 0.0000 YYYY -106.6415 XXXZ -0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -29.7054 XYZZ 0.0000 YYZZ -29.7054
|
|
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.2180
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SunJan1711:25:422021SunJan1711:25:422021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.70548\\@
|
|
|
|
Total job time: 211566.79s(wall), 18379.68s(cpu)
|
|
Sun Jan 17 11:25:42 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|