423 lines
24 KiB
Plaintext
423 lines
24 KiB
Plaintext
|
|
Running Job 1 of 1 AVTZ/CBD_sf_adc3_avtz.inp
|
|
qchem AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_adc3_avtz.inp_5725.0 /mnt/beegfs/tmpdir/qchem5725/
|
|
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 Sun Jan 31 06:27:03 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem5725//
|
|
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-pVTZ
|
|
MEM_TOTAL = 4000
|
|
MEM_STATIC = 100
|
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
|
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-pVTZ
|
|
There are 92 shells and 276 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 4260 shell pairs
|
|
There are 38516 function pairs ( 51904 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 3.19E-06
|
|
|
|
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 -155.1267750153 2.56E-02
|
|
2 -153.6210268922 1.66E-03
|
|
3 -153.6648050807 4.22E-04
|
|
4 -153.6686470796 1.28E-04
|
|
5 -153.6689108919 1.98E-05
|
|
6 -153.6689525176 4.59E-06
|
|
7 -153.6689642905 1.66E-06
|
|
8 -153.6689690780 6.55E-07
|
|
9 -153.6689701375 1.53E-07
|
|
10 -153.6689702010 3.44E-08
|
|
11 -153.6689701919 1.03E-08
|
|
12 -153.6689701680 4.63E-09 Convergence criterion met
|
|
---------------------------------------
|
|
<S^2> = 2.0192
|
|
SCF time: CPU 73.75 s wall 74.40 s
|
|
SCF energy in the final basis set = -153.66897017
|
|
Total energy in the final basis set = -153.66897017
|
|
================================================================================
|
|
| |
|
|
| 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 --
|
|
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
|
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
|
|
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
|
|
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
|
|
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
|
|
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
|
|
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
|
|
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
|
|
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
|
|
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
|
|
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
|
|
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
|
|
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
|
|
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
|
|
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
|
|
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
|
|
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
|
|
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
|
|
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
|
|
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
|
|
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
|
|
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
|
|
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
|
|
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
|
|
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
|
|
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
|
|
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
|
|
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
|
|
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
|
|
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
|
|
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
|
|
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
|
|
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
|
|
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
|
|
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
|
|
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
|
|
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
|
|
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
|
|
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
|
|
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
|
|
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
|
|
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
|
|
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
|
|
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
|
|
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
|
|
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
|
|
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
|
|
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
|
|
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
|
|
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
|
|
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
|
|
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
|
|
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
|
|
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
|
|
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
|
|
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
|
|
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
|
|
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
|
|
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
|
|
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
|
|
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
|
|
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
|
|
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
|
|
7.705 14.797 17.069 17.531 17.566
|
|
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.692 -0.556 -0.535 -0.452 -0.382
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
|
|
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
|
|
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
|
|
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
|
|
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
|
|
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
|
|
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
|
|
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
|
|
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
|
|
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
|
|
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
|
|
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
|
|
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
|
|
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
|
|
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
|
|
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
|
|
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
|
|
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
|
|
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
|
|
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
|
|
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
|
|
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
|
|
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
|
|
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
|
|
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
|
|
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
|
|
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
|
|
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
|
|
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
|
|
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
|
|
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
|
|
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
|
|
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
|
|
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
|
|
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
|
|
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
|
|
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
|
|
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
|
|
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
|
|
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
|
|
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
|
|
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
|
|
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
|
|
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
|
|
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
|
|
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
|
|
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
|
|
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
|
|
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
|
|
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
|
|
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
|
|
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
|
|
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
|
|
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
|
|
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
|
|
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
|
|
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
|
|
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
|
|
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
|
|
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
|
|
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
|
|
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
|
|
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
|
|
6.958 6.983 7.707 14.806 17.076 17.539 17.575
|
|
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
|
|
|
|
--------------------------------------------------------------------------------
|
|
HF Summary
|
|
--------------------------------------------------------------------------------
|
|
Energy: -153.6689701680 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 101.840003, 84.995848, 20.777626]
|
|
Total <r^2> [a.u.]: 207.613477
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(2) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.6925097413 a.u.
|
|
Total energy: -154.3614799093 a.u.
|
|
Dip. moment [a.u.]: [ -0.000000, -0.000000, 0.000000]
|
|
Total dipole [Debye]: 0.000000
|
|
<r^2> [a.u.]: [ 101.883653, 84.871923, 20.444900]
|
|
Total <r^2> [a.u.]: 207.200476
|
|
--------------------------------------------------------------------------------
|
|
|
|
--------------------------------------------------------------------------------
|
|
MP(3) Summary
|
|
--------------------------------------------------------------------------------
|
|
MP energy contribution: -0.0251322435 a.u.
|
|
Total energy: -154.3866121527 a.u.
|
|
--------------------------------------------------------------------------------
|
|
Starting Davidson for excited states of irrep Ag ...
|
|
--------------------------------------------------------------------------------
|
|
It NVec Conv Avg. Norm Max. Norm Conv. states Remark
|
|
--------------------------------------------------------------------------------
|
|
2 0 3.218e-01 4.733e-01 0.1701 n n Guess.
|
|
1 4 0 2.075e-01 3.467e-01 0.0309 n n
|
|
2 6 0 5.753e-02 8.266e-02 -0.0006 n n
|
|
3 8 0 2.338e-02 3.401e-02 -0.0056 n n
|
|
4 10 0 7.060e-03 1.016e-02 -0.0061 n n
|
|
5 4 0 2.525e-03 3.998e-03 -0.0062 n n Subspace collapsed.
|
|
6 6 0 1.264e-03 1.920e-03 -0.0062 n n
|
|
7 8 0 4.378e-04 6.569e-04 -0.0062 n n
|
|
8 10 0 1.594e-04 2.338e-04 -0.0062 n n
|