1244 lines
69 KiB
Plaintext
1244 lines
69 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 AVDZ/CBD_sf_adc3_avdz.inp
|
||
|
|
qchem AVDZ/CBD_sf_adc3_avdz.inp_6929.0 /mnt/beegfs/tmpdir/qchem6929/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc3_avdz.inp_6929.0 /mnt/beegfs/tmpdir/qchem6929/
|
||
|
|
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 Tue Jan 26 11:13:49 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem6929//
|
||
|
|
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 -0.78248546 -0.67208001 0.00000000
|
||
|
|
C 0.78248546 -0.67208001 0.00000000
|
||
|
|
C -0.78248546 0.67208001 0.00000000
|
||
|
|
C 0.78248546 0.67208001 0.00000000
|
||
|
|
H -1.54227765 -1.43404123 -0.00000000
|
||
|
|
H 1.54227765 -1.43404123 0.00000000
|
||
|
|
H -1.54227765 1.43404123 0.00000000
|
||
|
|
H 1.54227765 1.43404123 -0.00000000
|
||
|
|
|
||
|
|
$end
|
||
|
|
|
||
|
|
$rem
|
||
|
|
JOBTYPE = sp
|
||
|
|
METHOD = ADC(3)
|
||
|
|
BASIS = aug-cc-pVDZ
|
||
|
|
MEM_TOTAL = 4000
|
||
|
|
MEM_STATIC = 100
|
||
|
|
SF_STATES = 2
|
||
|
|
PURECART = 1111
|
||
|
|
SPIN_FLIP = TRUE
|
||
|
|
UNRESTRICTED = TRUE
|
||
|
|
RPA = FALSE
|
||
|
|
$end
|
||
|
|
--------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Standard Nuclear Orientation (Angstroms)
|
||
|
|
I Atom X Y Z
|
||
|
|
----------------------------------------------------------------
|
||
|
|
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||
|
|
2 C -0.7824854600 0.6720800100 0.0000000000
|
||
|
|
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||
|
|
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||
|
|
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||
|
|
6 H -1.5422776500 1.4340412300 0.0000000000
|
||
|
|
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||
|
|
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Molecular Point Group D2h NOp = 8
|
||
|
|
Largest Abelian Subgroup D2h NOp = 8
|
||
|
|
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||
|
|
There are 15 alpha and 13 beta electrons
|
||
|
|
Requested basis set is aug-cc-pVDZ
|
||
|
|
There are 56 shells and 128 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) 1.564971
|
||
|
|
C ( 3) 1.344160 2.062983
|
||
|
|
C ( 4) 2.062983 1.344160 1.564971
|
||
|
|
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||
|
|
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||
|
|
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||
|
|
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||
|
|
H ( 7)
|
||
|
|
H ( 8) 3.084555
|
||
|
|
|
||
|
|
A cutoff of 1.0D-11 yielded 1596 shell pairs
|
||
|
|
There are 8396 function pairs ( 9496 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 1.04E-05
|
||
|
|
|
||
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||
|
|
|
||
|
|
Standard Electronic Orientation quadrupole field applied
|
||
|
|
Nucleus-field energy = 0.0000000022 hartrees
|
||
|
|
Guess from superposition of atomic densities
|
||
|
|
Warning: Energy on first SCF cycle will be non-variational
|
||
|
|
SAD guess density has 28.000000 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 -155.1272444610 5.50E-02
|
||
|
|
2 -153.5858978626 3.46E-03
|
||
|
|
3 -153.6286938828 8.60E-04
|
||
|
|
4 -153.6322892345 2.19E-04
|
||
|
|
5 -153.6324849382 3.94E-05
|
||
|
|
6 -153.6325226830 8.51E-06
|
||
|
|
7 -153.6325336843 3.10E-06
|
||
|
|
8 -153.6325382341 1.20E-06
|
||
|
|
9 -153.6325391486 2.87E-07
|
||
|
|
10 -153.6325392118 5.63E-08
|
||
|
|
11 -153.6325392171 1.42E-08
|
||
|
|
12 -153.6325392165 3.17E-09 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
<S^2> = 2.0178
|
||
|
|
SCF time: CPU 4.92 s wall 5.69 s
|
||
|
|
SCF energy in the final basis set = -153.63253922
|
||
|
|
Total energy in the final basis set = -153.63253922
|
||
|
|
================================================================================
|
||
|
|
| |
|
||
|
|
| 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 --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
HF Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Energy: -153.6325392165 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 101.860240, 85.028933, 20.919621]
|
||
|
|
Total <r^2> [a.u.]: 207.808794
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(2) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.5315795968 a.u.
|
||
|
|
Total energy: -154.1641188133 a.u.
|
||
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
||
|
|
Total dipole [Debye]: 0.000000
|
||
|
|
<r^2> [a.u.]: [ 102.267870, 85.281360, 20.763356]
|
||
|
|
Total <r^2> [a.u.]: 208.312586
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP(3) Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
MP energy contribution: -0.0275069687 a.u.
|
||
|
|
Total energy: -154.1916257820 a.u.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Starting Davidson for excited states of irrep Ag ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.918e-01 4.135e-01 0.1488 n n Guess.
|
||
|
|
1 4 0 1.388e-01 1.990e-01 0.0211 n n
|
||
|
|
2 6 0 4.332e-02 6.541e-02 -0.0023 n n
|
||
|
|
3 8 0 1.660e-02 2.367e-02 -0.0058 n n
|
||
|
|
4 10 0 4.836e-03 7.427e-03 -0.0062 n n
|
||
|
|
5 4 0 1.825e-03 3.053e-03 -0.0062 n n Subspace collapsed.
|
||
|
|
6 6 0 7.782e-04 1.269e-03 -0.0062 n n
|
||
|
|
7 8 0 2.865e-04 4.688e-04 -0.0062 n n
|
||
|
|
8 10 0 8.849e-05 1.329e-04 -0.0062 n n
|
||
|
|
9 4 0 3.745e-05 5.607e-05 -0.0062 n n Subspace collapsed.
|
||
|
|
10 6 0 2.017e-05 2.861e-05 -0.0062 n n
|
||
|
|
11 8 0 8.020e-06 1.326e-05 -0.0062 n n
|
||
|
|
12 10 0 2.947e-06 4.872e-06 -0.0062 n n
|
||
|
|
13 4 0 1.341e-06 2.382e-06 -0.0062 n n Subspace collapsed.
|
||
|
|
14 6 1 6.720e-07 1.215e-06 -0.0062 y n
|
||
|
|
15 8 2 2.724e-07 5.124e-07 -0.0062 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0062 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0584 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.978e-01 4.365e-01 0.0834 n n Guess.
|
||
|
|
1 4 0 1.502e-01 2.606e-01 -0.0418 n n
|
||
|
|
2 6 0 7.062e-02 1.336e-01 -0.0569 n n
|
||
|
|
3 8 0 2.901e-02 5.638e-02 -0.0583 n n
|
||
|
|
4 10 0 1.036e-02 2.030e-02 -0.0585 n n
|
||
|
|
5 4 0 4.919e-03 9.725e-03 -0.0585 n n Subspace collapsed.
|
||
|
|
6 6 0 3.983e-03 7.942e-03 -0.0585 n n
|
||
|
|
7 8 0 2.591e-03 5.181e-03 -0.0585 n n
|
||
|
|
8 10 0 8.660e-04 1.732e-03 -0.0585 n n
|
||
|
|
9 4 0 3.992e-04 7.982e-04 -0.0585 n n Subspace collapsed.
|
||
|
|
10 6 0 2.340e-04 4.680e-04 -0.0585 n n
|
||
|
|
11 8 0 1.863e-04 3.725e-04 -0.0585 n n
|
||
|
|
12 10 1 8.243e-05 1.649e-04 -0.0585 y n
|
||
|
|
13 4 1 3.807e-05 7.614e-05 -0.0585 y n Subspace collapsed.
|
||
|
|
14 6 1 3.348e-05 6.697e-05 -0.0585 y n
|
||
|
|
15 8 1 2.062e-05 4.124e-05 -0.0585 y n
|
||
|
|
16 10 1 8.917e-06 1.783e-05 -0.0585 y n
|
||
|
|
17 4 1 4.408e-06 8.816e-06 -0.0585 y n Subspace collapsed.
|
||
|
|
18 6 1 3.020e-06 6.041e-06 -0.0585 y n
|
||
|
|
19 8 1 2.170e-06 4.341e-06 -0.0585 y n
|
||
|
|
20 10 1 1.095e-06 2.191e-06 -0.0585 y n
|
||
|
|
21 4 1 5.396e-07 1.079e-06 -0.0585 y n Subspace collapsed.
|
||
|
|
22 6 2 4.768e-07 9.536e-07 -0.0585 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = -0.0585 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.0962 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.209e-01 3.278e-01 0.2608 n n Guess.
|
||
|
|
1 4 0 8.017e-02 1.208e-01 0.1917 n n
|
||
|
|
2 6 0 2.907e-02 4.124e-02 0.1837 n n
|
||
|
|
3 8 0 2.174e-02 3.484e-02 0.1801 n n
|
||
|
|
4 10 0 9.765e-03 1.586e-02 0.1787 n n
|
||
|
|
5 4 0 4.183e-03 6.797e-03 0.1785 n n Subspace collapsed.
|
||
|
|
6 6 0 3.049e-03 4.605e-03 0.1784 n n
|
||
|
|
7 8 0 2.321e-03 3.473e-03 0.1784 n n
|
||
|
|
8 10 0 3.253e-03 6.118e-03 0.1784 n n
|
||
|
|
9 4 0 3.059e-03 5.929e-03 0.1784 n n Subspace collapsed.
|
||
|
|
10 6 0 1.755e-02 3.501e-02 0.1784 n n
|
||
|
|
11 8 0 3.983e-02 7.959e-02 0.1784 n n
|
||
|
|
12 10 0 2.588e-02 5.153e-02 0.1783 n n
|
||
|
|
13 4 0 1.262e-02 2.485e-02 0.1783 n n Subspace collapsed.
|
||
|
|
14 6 0 1.192e-02 2.278e-02 0.1782 n n
|
||
|
|
15 8 0 5.020e-03 9.177e-03 0.1781 n n
|
||
|
|
16 10 0 2.925e-03 5.256e-03 0.1781 n n
|
||
|
|
17 4 0 2.380e-03 4.254e-03 0.1781 n n Subspace collapsed.
|
||
|
|
18 6 0 2.211e-03 3.920e-03 0.1781 n n
|
||
|
|
19 8 0 1.299e-03 2.298e-03 0.1781 n n
|
||
|
|
20 10 0 9.858e-04 1.745e-03 0.1781 n n
|
||
|
|
21 4 0 4.617e-04 8.165e-04 0.1781 n n Subspace collapsed.
|
||
|
|
22 6 0 3.838e-04 6.788e-04 0.1781 n n
|
||
|
|
23 8 0 1.676e-04 2.964e-04 0.1781 n n
|
||
|
|
24 10 0 1.465e-04 2.593e-04 0.1781 n n
|
||
|
|
25 4 0 9.196e-05 1.631e-04 0.1781 n n Subspace collapsed.
|
||
|
|
26 6 0 1.028e-04 1.827e-04 0.1781 n n
|
||
|
|
27 8 0 5.626e-05 1.001e-04 0.1781 n n
|
||
|
|
28 10 0 5.171e-05 9.217e-05 0.1781 n n
|
||
|
|
29 4 0 2.274e-05 4.050e-05 0.1781 n n Subspace collapsed.
|
||
|
|
30 6 0 2.233e-05 3.979e-05 0.1781 n n
|
||
|
|
31 8 0 1.036e-05 1.845e-05 0.1781 n n
|
||
|
|
32 10 0 1.095e-05 1.952e-05 0.1781 n n
|
||
|
|
33 4 0 5.767e-06 1.030e-05 0.1781 n n Subspace collapsed.
|
||
|
|
34 6 0 6.770e-06 1.212e-05 0.1781 n n
|
||
|
|
35 8 0 3.696e-06 6.630e-06 0.1781 n n
|
||
|
|
36 10 0 3.779e-06 6.785e-06 0.1781 n n
|
||
|
|
37 4 0 1.711e-06 3.071e-06 0.1781 n n Subspace collapsed.
|
||
|
|
38 6 0 1.910e-06 3.430e-06 0.1781 n n
|
||
|
|
39 8 1 9.076e-07 1.631e-06 0.1781 y n
|
||
|
|
40 10 1 1.085e-06 1.954e-06 0.1781 y n
|
||
|
|
41 4 2 4.964e-07 8.947e-07 0.1781 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1781 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1793 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3g ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.169e-01 3.110e-01 0.2174 n n Guess.
|
||
|
|
1 4 0 7.524e-02 1.066e-01 0.1444 n n
|
||
|
|
2 6 0 2.865e-02 4.489e-02 0.1367 n n
|
||
|
|
3 8 0 1.309e-02 2.032e-02 0.1348 n n
|
||
|
|
4 10 0 5.094e-03 7.416e-03 0.1344 n n
|
||
|
|
5 4 0 2.464e-03 3.918e-03 0.1344 n n Subspace collapsed.
|
||
|
|
6 6 0 3.529e-02 7.050e-02 0.1344 n n
|
||
|
|
7 8 0 5.503e-02 1.100e-01 0.1343 n n
|
||
|
|
8 10 0 2.853e-02 5.648e-02 0.1342 n n
|
||
|
|
9 4 0 1.605e-02 3.000e-02 0.1340 n n Subspace collapsed.
|
||
|
|
10 6 0 1.217e-02 1.799e-02 0.1335 n n
|
||
|
|
11 8 0 5.560e-03 9.521e-03 0.1330 n n
|
||
|
|
12 10 0 2.691e-03 4.679e-03 0.1329 n n
|
||
|
|
13 4 0 1.498e-03 2.614e-03 0.1329 n n Subspace collapsed.
|
||
|
|
14 6 0 1.435e-03 2.502e-03 0.1329 n n
|
||
|
|
15 8 0 5.157e-04 8.973e-04 0.1329 n n
|
||
|
|
16 10 0 3.419e-04 5.923e-04 0.1329 n n
|
||
|
|
17 4 0 2.073e-04 3.593e-04 0.1329 n n Subspace collapsed.
|
||
|
|
18 6 0 1.571e-04 2.713e-04 0.1329 n n
|
||
|
|
19 8 0 5.311e-05 9.133e-05 0.1329 n n
|
||
|
|
20 10 0 4.738e-05 8.120e-05 0.1329 n n
|
||
|
|
21 4 0 2.050e-05 3.508e-05 0.1329 n n Subspace collapsed.
|
||
|
|
22 6 0 2.047e-05 3.493e-05 0.1329 n n
|
||
|
|
23 8 0 9.217e-06 1.563e-05 0.1329 n n
|
||
|
|
24 10 0 4.982e-06 8.411e-06 0.1329 n n
|
||
|
|
25 4 0 3.625e-06 6.115e-06 0.1329 n n Subspace collapsed.
|
||
|
|
26 6 0 2.365e-06 3.970e-06 0.1329 n n
|
||
|
|
27 8 0 9.620e-07 1.606e-06 0.1329 n n
|
||
|
|
28 10 1 8.755e-07 1.458e-06 0.1329 n y
|
||
|
|
29 4 2 3.655e-07 6.067e-07 0.1329 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1329 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1347 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep Au ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.180e-01 3.103e-01 0.2302 n n Guess.
|
||
|
|
1 4 0 1.043e-01 1.823e-01 0.1558 n n
|
||
|
|
2 6 0 3.905e-02 6.731e-02 0.1480 n n
|
||
|
|
3 8 0 3.880e-02 7.212e-02 0.1454 n n
|
||
|
|
4 10 0 2.437e-02 4.717e-02 0.1446 n n
|
||
|
|
5 4 0 3.193e-02 6.301e-02 0.1444 n n Subspace collapsed.
|
||
|
|
6 6 0 6.198e-02 1.231e-01 0.1442 n n
|
||
|
|
7 8 0 3.243e-02 6.323e-02 0.1437 n n
|
||
|
|
8 10 0 1.307e-02 2.492e-02 0.1434 n n
|
||
|
|
9 4 0 9.623e-03 1.825e-02 0.1434 n n Subspace collapsed.
|
||
|
|
10 6 0 1.338e-02 2.527e-02 0.1432 n n
|
||
|
|
11 8 0 1.122e-02 2.117e-02 0.1431 n n
|
||
|
|
12 10 0 1.446e-02 2.754e-02 0.1430 n n
|
||
|
|
13 4 0 7.098e-03 1.339e-02 0.1429 n n Subspace collapsed.
|
||
|
|
14 6 0 7.208e-03 1.359e-02 0.1429 n n
|
||
|
|
15 8 0 6.262e-03 1.195e-02 0.1428 n n
|
||
|
|
16 10 0 7.618e-03 1.462e-02 0.1428 n n
|
||
|
|
17 4 0 4.862e-03 9.276e-03 0.1428 n n Subspace collapsed.
|
||
|
|
18 6 0 7.135e-03 1.359e-02 0.1428 n n
|
||
|
|
19 8 0 4.806e-03 9.166e-03 0.1427 n n
|
||
|
|
20 10 0 6.543e-03 1.251e-02 0.1427 n n
|
||
|
|
21 4 0 3.307e-03 6.316e-03 0.1427 n n Subspace collapsed.
|
||
|
|
22 6 0 4.738e-03 9.057e-03 0.1427 n n
|
||
|
|
23 8 0 3.834e-03 7.358e-03 0.1427 n n
|
||
|
|
24 10 0 4.700e-03 9.060e-03 0.1427 n n
|
||
|
|
25 4 0 2.715e-03 5.224e-03 0.1427 n n Subspace collapsed.
|
||
|
|
26 6 0 3.521e-03 6.777e-03 0.1427 n n
|
||
|
|
27 8 0 2.244e-03 4.332e-03 0.1427 n n
|
||
|
|
28 10 0 3.503e-03 6.789e-03 0.1427 n n
|
||
|
|
29 4 0 1.611e-03 3.121e-03 0.1427 n n Subspace collapsed.
|
||
|
|
30 6 0 2.539e-03 4.925e-03 0.1427 n n
|
||
|
|
31 8 0 1.817e-03 3.535e-03 0.1427 n n
|
||
|
|
32 10 0 2.298e-03 4.483e-03 0.1427 n n
|
||
|
|
33 4 0 1.287e-03 2.512e-03 0.1427 n n Subspace collapsed.
|
||
|
|
34 6 0 1.756e-03 3.430e-03 0.1426 n n
|
||
|
|
35 8 0 1.054e-03 2.063e-03 0.1426 n n
|
||
|
|
36 10 0 1.926e-03 3.779e-03 0.1426 n n
|
||
|
|
37 4 0 8.149e-04 1.599e-03 0.1426 n n Subspace collapsed.
|
||
|
|
38 6 0 1.335e-03 2.621e-03 0.1426 n n
|
||
|
|
39 8 0 8.587e-04 1.689e-03 0.1426 n n
|
||
|
|
40 10 0 1.309e-03 2.581e-03 0.1426 n n
|
||
|
|
41 4 0 6.572e-04 1.295e-03 0.1426 n n Subspace collapsed.
|
||
|
|
42 6 0 9.961e-04 1.965e-03 0.1426 n n
|
||
|
|
43 8 0 5.671e-04 1.120e-03 0.1426 n n
|
||
|
|
44 10 0 9.736e-04 1.926e-03 0.1426 n n
|
||
|
|
45 4 0 4.318e-04 8.542e-04 0.1426 n n Subspace collapsed.
|
||
|
|
46 6 0 7.541e-04 1.493e-03 0.1426 n n
|
||
|
|
47 8 0 4.018e-04 7.962e-04 0.1426 n n
|
||
|
|
48 10 0 7.107e-04 1.410e-03 0.1426 n n
|
||
|
|
49 4 0 3.133e-04 6.216e-04 0.1426 n n Subspace collapsed.
|
||
|
|
50 6 0 5.652e-04 1.122e-03 0.1426 n n
|
||
|
|
51 8 0 2.843e-04 5.648e-04 0.1426 n n
|
||
|
|
52 10 0 4.782e-04 9.505e-04 0.1426 n n
|
||
|
|
53 4 0 2.321e-04 4.613e-04 0.1426 n n Subspace collapsed.
|
||
|
|
54 6 0 4.068e-04 8.090e-04 0.1426 n n
|
||
|
|
55 8 0 2.052e-04 4.083e-04 0.1426 n n
|
||
|
|
56 10 0 3.744e-04 7.454e-04 0.1426 n n
|
||
|
|
57 4 0 1.592e-04 3.170e-04 0.1426 n n Subspace collapsed.
|
||
|
|
58 6 0 2.991e-04 5.956e-04 0.1426 n n
|
||
|
|
59 8 0 1.525e-04 3.037e-04 0.1426 n n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1426 a.u. (not converged)
|
||
|
|
State 1: excitation energy = 0.1459 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B1u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.141e-01 3.030e-01 0.2298 n n Guess.
|
||
|
|
1 4 0 6.502e-02 9.762e-02 0.1588 n n
|
||
|
|
2 6 0 2.290e-02 3.464e-02 0.1531 n n
|
||
|
|
3 8 0 1.373e-02 2.059e-02 0.1518 n n
|
||
|
|
4 10 0 8.151e-03 1.448e-02 0.1515 n n
|
||
|
|
5 4 0 6.751e-03 1.304e-02 0.1514 n n Subspace collapsed.
|
||
|
|
6 6 0 7.246e-02 1.449e-01 0.1514 n n
|
||
|
|
7 8 0 2.567e-02 5.059e-02 0.1513 n n
|
||
|
|
8 10 0 9.857e-03 1.725e-02 0.1511 n n
|
||
|
|
9 4 0 6.662e-03 1.048e-02 0.1509 n n Subspace collapsed.
|
||
|
|
10 6 0 5.402e-03 7.890e-03 0.1508 n n
|
||
|
|
11 8 0 2.181e-03 3.308e-03 0.1507 n n
|
||
|
|
12 10 0 1.248e-03 1.905e-03 0.1507 n n
|
||
|
|
13 4 0 5.603e-04 8.594e-04 0.1507 n n Subspace collapsed.
|
||
|
|
14 6 0 4.546e-04 6.961e-04 0.1507 n n
|
||
|
|
15 8 0 1.859e-04 2.846e-04 0.1507 n n
|
||
|
|
16 10 0 1.375e-04 2.100e-04 0.1507 n n
|
||
|
|
17 4 0 7.042e-05 1.073e-04 0.1507 n n Subspace collapsed.
|
||
|
|
18 6 0 6.312e-05 9.591e-05 0.1507 n n
|
||
|
|
19 8 0 2.599e-05 3.944e-05 0.1507 n n
|
||
|
|
20 10 0 2.221e-05 3.355e-05 0.1507 n n
|
||
|
|
21 4 0 9.914e-06 1.501e-05 0.1507 n n Subspace collapsed.
|
||
|
|
22 6 0 8.261e-06 1.248e-05 0.1507 n n
|
||
|
|
23 8 0 3.469e-06 5.232e-06 0.1507 n n
|
||
|
|
24 10 0 2.970e-06 4.469e-06 0.1507 n n
|
||
|
|
25 4 0 1.521e-06 2.284e-06 0.1507 n n Subspace collapsed.
|
||
|
|
26 6 0 1.383e-06 2.069e-06 0.1507 n n
|
||
|
|
27 8 2 5.969e-07 8.911e-07 0.1507 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1507 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1519 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B2u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.297e-01 3.338e-01 0.2530 n n Guess.
|
||
|
|
1 4 0 1.268e-01 2.401e-01 0.1838 n n
|
||
|
|
2 6 0 8.139e-02 1.596e-01 0.1784 n n
|
||
|
|
3 8 0 7.339e-02 1.460e-01 0.1773 n n
|
||
|
|
4 10 0 3.787e-02 7.465e-02 0.1770 n n
|
||
|
|
5 4 0 2.285e-02 3.276e-02 0.1762 n n Subspace collapsed.
|
||
|
|
6 6 0 1.527e-02 2.785e-02 0.1731 n n
|
||
|
|
7 8 0 1.208e-02 2.048e-02 0.1718 n n
|
||
|
|
8 10 0 1.199e-02 1.825e-02 0.1709 n n
|
||
|
|
9 4 0 6.779e-03 1.005e-02 0.1706 n n Subspace collapsed.
|
||
|
|
10 6 0 5.863e-03 8.676e-03 0.1704 n n
|
||
|
|
11 8 0 2.951e-03 4.531e-03 0.1703 n n
|
||
|
|
12 10 0 2.474e-03 3.575e-03 0.1703 n n
|
||
|
|
13 4 0 2.174e-03 3.121e-03 0.1703 n n Subspace collapsed.
|
||
|
|
14 6 0 4.373e-03 6.733e-03 0.1702 n n
|
||
|
|
15 8 0 3.297e-03 5.646e-03 0.1702 n n
|
||
|
|
16 10 0 3.634e-03 6.551e-03 0.1702 n n
|
||
|
|
17 4 0 1.983e-03 3.575e-03 0.1702 n n Subspace collapsed.
|
||
|
|
18 6 0 2.040e-03 3.699e-03 0.1702 n n
|
||
|
|
19 8 0 9.383e-04 1.716e-03 0.1702 n n
|
||
|
|
20 10 0 1.122e-03 2.092e-03 0.1702 n n
|
||
|
|
21 4 0 5.003e-04 9.296e-04 0.1702 n n Subspace collapsed.
|
||
|
|
22 6 0 1.231e-03 2.329e-03 0.1702 n n
|
||
|
|
23 8 0 1.121e-03 2.178e-03 0.1702 n n
|
||
|
|
24 10 0 1.313e-03 2.581e-03 0.1702 n n
|
||
|
|
25 4 0 6.676e-04 1.313e-03 0.1702 n n Subspace collapsed.
|
||
|
|
26 6 0 7.474e-04 1.472e-03 0.1702 n n
|
||
|
|
27 8 0 3.443e-04 6.791e-04 0.1702 n n
|
||
|
|
28 10 0 4.800e-04 9.501e-04 0.1702 n n
|
||
|
|
29 4 0 1.889e-04 3.737e-04 0.1702 n n Subspace collapsed.
|
||
|
|
30 6 0 5.275e-04 1.047e-03 0.1702 n n
|
||
|
|
31 8 0 4.330e-04 8.621e-04 0.1702 n n
|
||
|
|
32 10 0 5.228e-04 1.043e-03 0.1702 n n
|
||
|
|
33 4 0 2.619e-04 5.224e-04 0.1702 n n Subspace collapsed.
|
||
|
|
34 6 0 3.292e-04 6.568e-04 0.1702 n n
|
||
|
|
35 8 0 1.505e-04 3.004e-04 0.1702 n n
|
||
|
|
36 10 0 2.515e-04 5.023e-04 0.1702 n n
|
||
|
|
37 4 0 9.696e-05 1.936e-04 0.1702 n n Subspace collapsed.
|
||
|
|
38 6 0 2.253e-04 4.501e-04 0.1702 n n
|
||
|
|
39 8 0 1.785e-04 3.568e-04 0.1702 n n
|
||
|
|
40 10 0 2.204e-04 4.407e-04 0.1702 n n
|
||
|
|
41 4 0 1.170e-04 2.339e-04 0.1702 n n Subspace collapsed.
|
||
|
|
42 6 0 1.511e-04 3.021e-04 0.1702 n n
|
||
|
|
43 8 0 6.179e-05 1.235e-04 0.1702 n n
|
||
|
|
44 10 0 1.299e-04 2.597e-04 0.1702 n n
|
||
|
|
45 4 0 4.772e-05 9.542e-05 0.1702 n n Subspace collapsed.
|
||
|
|
46 6 0 1.060e-04 2.119e-04 0.1702 n n
|
||
|
|
47 8 0 8.917e-05 1.783e-04 0.1702 n n
|
||
|
|
48 10 0 1.226e-04 2.452e-04 0.1702 n n
|
||
|
|
49 4 0 5.865e-05 1.173e-04 0.1702 n n Subspace collapsed.
|
||
|
|
50 6 0 7.095e-05 1.419e-04 0.1702 n n
|
||
|
|
51 8 1 2.788e-05 5.577e-05 0.1702 y n
|
||
|
|
52 10 1 5.159e-05 1.032e-04 0.1702 y n
|
||
|
|
53 4 1 2.029e-05 4.058e-05 0.1702 y n Subspace collapsed.
|
||
|
|
54 6 1 5.338e-05 1.068e-04 0.1702 y n
|
||
|
|
55 8 1 4.483e-05 8.965e-05 0.1702 y n
|
||
|
|
56 10 1 6.051e-05 1.210e-04 0.1702 y n
|
||
|
|
57 4 1 2.974e-05 5.948e-05 0.1702 y n Subspace collapsed.
|
||
|
|
58 6 1 2.769e-05 5.538e-05 0.1702 y n
|
||
|
|
59 8 1 1.575e-05 3.150e-05 0.1702 y n
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1702 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1754 a.u. (not converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
Starting Davidson for excited states of irrep B3u ...
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
2 0 2.294e-01 3.392e-01 0.3177 n n Guess.
|
||
|
|
1 4 0 1.310e-01 2.099e-01 0.2594 n n
|
||
|
|
2 6 0 7.512e-02 1.378e-01 0.2049 n n
|
||
|
|
3 8 0 8.035e-02 1.538e-01 0.1551 n n
|
||
|
|
4 10 0 7.683e-02 1.151e-01 0.1221 n n
|
||
|
|
5 4 0 4.889e-02 7.518e-02 0.1112 n n Subspace collapsed.
|
||
|
|
6 6 0 4.498e-02 8.086e-02 0.1037 n n
|
||
|
|
7 8 0 2.503e-02 4.648e-02 0.1023 n n
|
||
|
|
8 10 0 1.753e-02 3.404e-02 0.1019 n n
|
||
|
|
9 4 0 9.802e-03 1.924e-02 0.1019 n n Subspace collapsed.
|
||
|
|
10 6 0 8.003e-03 1.587e-02 0.1019 n n
|
||
|
|
11 8 0 5.159e-03 1.028e-02 0.1018 n n
|
||
|
|
12 10 0 5.306e-03 1.060e-02 0.1018 n n
|
||
|
|
13 4 0 2.924e-03 5.844e-03 0.1018 n n Subspace collapsed.
|
||
|
|
14 6 0 4.046e-03 8.090e-03 0.1018 n n
|
||
|
|
15 8 0 3.656e-03 7.311e-03 0.1018 n n
|
||
|
|
16 10 0 3.349e-03 6.698e-03 0.1018 n n
|
||
|
|
17 4 0 2.091e-03 4.181e-03 0.1018 n n Subspace collapsed.
|
||
|
|
18 6 0 1.507e-03 3.015e-03 0.1018 n n
|
||
|
|
19 8 0 8.739e-04 1.748e-03 0.1018 n n
|
||
|
|
20 10 0 1.072e-03 2.145e-03 0.1018 n n
|
||
|
|
21 4 0 6.563e-04 1.313e-03 0.1018 n n Subspace collapsed.
|
||
|
|
22 6 1 8.663e-04 1.733e-03 0.1018 y n
|
||
|
|
23 8 1 8.108e-04 1.622e-03 0.1018 y n
|
||
|
|
24 10 1 7.311e-04 1.462e-03 0.1018 y n
|
||
|
|
25 4 1 4.661e-04 9.323e-04 0.1018 y n Subspace collapsed.
|
||
|
|
26 6 1 3.469e-04 6.937e-04 0.1018 y n
|
||
|
|
27 8 1 1.987e-04 3.973e-04 0.1018 y n
|
||
|
|
28 10 1 2.093e-04 4.186e-04 0.1018 y n
|
||
|
|
29 4 1 1.556e-04 3.112e-04 0.1018 y n Subspace collapsed.
|
||
|
|
30 6 1 2.068e-04 4.137e-04 0.1018 y n
|
||
|
|
31 8 1 1.975e-04 3.949e-04 0.1018 y n
|
||
|
|
32 10 1 1.806e-04 3.612e-04 0.1018 y n
|
||
|
|
33 4 1 1.020e-04 2.040e-04 0.1018 y n Subspace collapsed.
|
||
|
|
34 6 1 8.518e-05 1.704e-04 0.1018 y n
|
||
|
|
35 8 1 5.038e-05 1.008e-04 0.1018 y n
|
||
|
|
36 10 1 4.804e-05 9.608e-05 0.1018 y n
|
||
|
|
37 4 1 3.915e-05 7.830e-05 0.1018 y n Subspace collapsed.
|
||
|
|
38 6 1 5.185e-05 1.037e-04 0.1018 y n
|
||
|
|
39 8 1 4.329e-05 8.658e-05 0.1018 y n
|
||
|
|
40 10 1 4.128e-05 8.255e-05 0.1018 y n
|
||
|
|
41 4 1 2.300e-05 4.600e-05 0.1018 y n Subspace collapsed.
|
||
|
|
42 6 1 2.049e-05 4.097e-05 0.1018 y n
|
||
|
|
43 8 1 1.086e-05 2.172e-05 0.1018 y n
|
||
|
|
44 9 1 1.072e-05 2.144e-05 0.1018 y n
|
||
|
|
45 10 1 1.735e-05 3.471e-05 0.1018 y n
|
||
|
|
46 3 1 5.499e-06 1.100e-05 0.1018 y n Subspace collapsed.
|
||
|
|
47 4 1 3.780e-06 7.561e-06 0.1018 y n
|
||
|
|
48 5 1 3.733e-06 7.467e-06 0.1018 y n
|
||
|
|
49 6 1 2.837e-06 5.673e-06 0.1018 y n
|
||
|
|
50 7 1 3.463e-06 6.926e-06 0.1018 y n
|
||
|
|
51 8 1 2.542e-06 5.085e-06 0.1018 y n
|
||
|
|
52 9 1 1.542e-06 3.083e-06 0.1018 y n
|
||
|
|
53 10 1 8.234e-07 1.647e-06 0.1018 y n
|
||
|
|
54 3 2 4.690e-07 9.381e-07 0.1018 y y Converged.
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Davidson Summary:
|
||
|
|
------------------------------------------------------------
|
||
|
|
State 0: excitation energy = 0.1018 a.u. (converged)
|
||
|
|
State 1: excitation energy = 0.1917 a.u. (converged)
|
||
|
|
------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Excited State Summary
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Performing a spin-flip ADC calculation
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Excited state 1 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Ag R^2 = 2.77556e-11
|
||
|
|
|
||
|
|
Total energy: -154.2501051470 a.u.
|
||
|
|
Excitation energy: -1.591304 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 = 0.9349, V2^2 = 0.0651
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 1 (B2g) B 0.8763
|
||
|
|
1 (B3g) A 2 (B2g) B -0.3246
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 2 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1g R^2 = 1.84844e-07
|
||
|
|
|
||
|
|
Total energy: -154.1978537018 a.u.
|
||
|
|
Excitation energy: -0.169470 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 = 0.9225, V2^2 = 0.0775
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6261
|
||
|
|
1 (B3g) A 1 (B3g) B -0.5390
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 3 (Ag) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1g R^2 = 5.12379e-07
|
||
|
|
|
||
|
|
Total energy: -154.1332567546 a.u.
|
||
|
|
Excitation energy: 1.588302 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 = 0.9212, V2^2 = 0.0788
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B2g) B 0.6372
|
||
|
|
1 (B3g) A 1 (B3g) B 0.5793
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 4 (B1g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 3 (-) Ag R^2 = 9.53611e-07
|
||
|
|
|
||
|
|
Total energy: -154.0954617231 a.u.
|
||
|
|
Excitation energy: 2.616757 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 = 0.8669, V2^2 = 0.1331
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 1 (B3g) B -0.7347
|
||
|
|
1 (B2g) A 2 (B3g) B -0.5190
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 5 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2u R^2 = 3.36442e-13
|
||
|
|
|
||
|
|
Total energy: -154.0897773487 a.u.
|
||
|
|
Excitation energy: 2.771437 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 = 0.3460, V2^2 = 0.6540
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (Au ) B 0.3724
|
||
|
|
1 (B1u) A 1 (B2g) B -0.3501
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 6 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B2g R^2 = 6.06733e-07
|
||
|
|
|
||
|
|
Total energy: -154.0587511762 a.u.
|
||
|
|
Excitation energy: 3.615702 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 = 0.1717, V2^2 = 0.8283
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 5 (Ag ) B -0.3829
|
||
|
|
1 (B2g) A 1 (B3g) A 5 (Ag ) A 1 (B2g) B -0.3734
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 7 (B3g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2g R^2 = 4.07558e-07
|
||
|
|
|
||
|
|
Total energy: -154.0568785844 a.u.
|
||
|
|
Excitation energy: 3.666658 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 = 0.7614, V2^2 = 0.2386
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 5 (Ag ) B 0.8141
|
||
|
|
1 (B3g) A 8 (Ag ) B 0.2969
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 8 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B1u R^2 = 2.66107e-05
|
||
|
|
|
||
|
|
Total energy: -154.0489793905 a.u.
|
||
|
|
Excitation energy: 3.881606 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.5581, V2^2 = 0.4419
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B3u) B -0.5672
|
||
|
|
1 (B3g) A 5 (B3u) B 0.3224
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 9 (Au) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B1u R^2 = 3.03745e-04
|
||
|
|
|
||
|
|
Total energy: -154.0457393075 a.u.
|
||
|
|
Excitation energy: 3.969773 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.3745, V2^2 = 0.6255
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B3u) B -0.4476
|
||
|
|
1 (B2g) A 1 (B3g) A 4 (B3u) A 1 (B2g) B 0.2875
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 10 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) Au R^2 = 8.91080e-07
|
||
|
|
|
||
|
|
Total energy: -154.0409543571 a.u.
|
||
|
|
Excitation energy: 4.099978 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 = 0.3561, V2^2 = 0.6439
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B2u) B 0.5258
|
||
|
|
1 (B2g) A 1 (B3g) A 4 (B2u) A 1 (B2g) B 0.3141
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 11 (B1u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) Au R^2 = 7.94496e-07
|
||
|
|
|
||
|
|
Total energy: -154.0396981557 a.u.
|
||
|
|
Excitation energy: 4.134161 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 = 0.5778, V2^2 = 0.4222
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 4 (B2u) B 0.6763
|
||
|
|
1 (B3g) A 5 (B2u) B -0.2709
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 12 (B2u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3u R^2 = 1.11334e-07
|
||
|
|
|
||
|
|
Total energy: -154.0214590951 a.u.
|
||
|
|
Excitation energy: 4.630471 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 = 0.2626, V2^2 = 0.7374
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B2g) A 2 (Au ) B -0.2923
|
||
|
|
1 (B1u) A 1 (B3g) B -0.2593
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 13 (B2u) [not converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3u R^2 = 3.14965e-05
|
||
|
|
|
||
|
|
Total energy: -154.0162363117 a.u.
|
||
|
|
Excitation energy: 4.772590 eV
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
V1^2 = 0.3221, V2^2 = 0.6779
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (B1u) B 0.4580
|
||
|
|
1 (B2g) A 1 (B3g) A 2 (B1u) A 1 (B2g) B 0.3033
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 14 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 1 (-) B3g R^2 = 4.30582e-07
|
||
|
|
|
||
|
|
Total energy: -154.0135262220 a.u.
|
||
|
|
Excitation energy: 4.846335 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 = 0.6783, V2^2 = 0.3217
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B1g) B 0.7181
|
||
|
|
1 (B3g) A 4 (B1g) B -0.3526
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 15 (B2g) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B3g R^2 = 8.94662e-07
|
||
|
|
|
||
|
|
Total energy: -154.0123730138 a.u.
|
||
|
|
Excitation energy: 4.877716 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 = 0.2517, V2^2 = 0.7483
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 3 (B1g) B -0.4391
|
||
|
|
1 (B2g) A 1 (B3g) A 3 (B1g) A 1 (B2g) B 0.3410
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Excited state 16 (B3u) [converged]
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
Term symbol: 2 (-) B2u R^2 = 9.38070e-07
|
||
|
|
|
||
|
|
Total energy: -153.9999469297 a.u.
|
||
|
|
Excitation energy: 5.215847 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 = 0.5898, V2^2 = 0.4102
|
||
|
|
|
||
|
|
Important amplitudes:
|
||
|
|
occ i occ j vir a vir b v
|
||
|
|
-------------------------------------------------------------
|
||
|
|
1 (B3g) A 2 (Au ) B 0.4590
|
||
|
|
1 (B1u) A 1 (B2g) B -0.3973
|
||
|
|
-------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
Time of ADC calculation: CPU 3139.83 s wall 14018.74 s
|
||
|
|
================================================================================
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.205349 0.579516
|
||
|
|
2 C 0.205349 0.579516
|
||
|
|
3 C 0.205349 0.579516
|
||
|
|
4 C 0.205349 0.579516
|
||
|
|
5 H -0.205349 -0.079516
|
||
|
|
6 H -0.205349 -0.079516
|
||
|
|
7 H -0.205349 -0.079516
|
||
|
|
8 H -0.205349 -0.079516
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.7234 XY -0.0000 YY -22.7866
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||
|
|
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 -134.1328 XXXY 0.0000 XXYY -32.2292
|
||
|
|
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueJan2615:07:342021TueJan2615:07:342021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
||
|
|
|
||
|
|
Total job time: 14025.96s(wall), 3145.83s(cpu)
|
||
|
|
Tue Jan 26 15:07:34 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|