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CBD/D4h/spin-flip/EOM-SF-CCSD/AVDZ/CBD_eom_sf_ccsd_avdz.log

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input D4h
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Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp
D4h outputs
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qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/
input D4h
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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/
D4h outputs
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Q-Chem begins on Mon Mar 29 14:00:32 2021
input D4h
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Host:
0
D4h outputs
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Scratch files written to /mnt/beegfs/tmpdir/qchem4989//
input D4h
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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
Core orbitals will be frozen
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
EOM-SF-CCSD
$end
$molecule
0 3
D4h outputs
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C 0.000000 1.017702 0.000000
C 1.017702 -0.000000 0.000000
C -1.017702 0.000000 0.000000
C -0.000000 -1.017702 0.000000
H 0.000000 2.092429 0.000000
H 2.092429 -0.000000 0.000000
H -0.000000 -2.092429 0.000000
H -2.092429 0.000000 0.000000
input D4h
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$end
$rem
JOBTYPE = sp
METHOD = eom-ccsd
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
SF_STATES = [2,2,0,0,0,0,0,0]
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
D4h outputs
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1 C 1.0177020000 -0.0000000000 0.0000000000
2 C 0.0000000000 1.0177020000 -0.0000000000
3 C -0.0000000000 -1.0177020000 0.0000000000
4 C -1.0177020000 0.0000000000 -0.0000000000
5 H 2.0924290000 -0.0000000000 0.0000000000
6 H 0.0000000000 2.0924290000 -0.0000000000
7 H -2.0924290000 0.0000000000 -0.0000000000
8 H -0.0000000000 -2.0924290000 0.0000000000
input D4h
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----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
D4h outputs
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Nuclear Repulsion Energy = 99.44981958 hartrees
input D4h
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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 5000 MB is distributed as follows:
MEM_STATIC is set to 192 MB
QALLOC/CCMAN JOB total memory use is 4808 MB
Warning: actual memory use might exceed 5000 MB
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
D4h outputs
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C ( 2) 1.439248
C ( 3) 1.439248 2.035404
C ( 4) 2.035404 1.439248 1.439248
H ( 5) 1.074727 2.326795 2.326795 3.110131
H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141
H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141
H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858
input D4h
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H ( 7)
D4h outputs
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H ( 8) 2.959141
input D4h
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A cutoff of 1.0D-14 yielded 1596 shell pairs
There are 8396 function pairs ( 9496 Cartesian)
D4h outputs
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Smallest overlap matrix eigenvalue = 1.01E-05
input D4h
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Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
D4h outputs
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Nucleus-field energy = 0.0000000023 hartrees
input D4h
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Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 28.000000 electrons
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
D4h outputs
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1 -155.1837102405 2.76e-02
2 -153.6253389530 1.86e-03
3 -153.6672710111 4.83e-04
4 -153.6707407376 1.39e-04
5 -153.6709495457 4.22e-05
6 -153.6709880131 1.91e-05
7 -153.6709992271 5.81e-06
8 -153.6710003745 9.87e-07
9 -153.6710004049 1.90e-07
10 -153.6710004049 3.37e-08
11 -153.6710004055 7.08e-09
12 -153.6710004052 1.31e-09
13 -153.6710004055 2.06e-10 Convergence criterion met
input D4h
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---------------------------------------
D4h outputs
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SCF time: CPU 8.16s wall 8.00s
<S^2> = 2.017345498
SCF energy in the final basis set = -153.6710004055
Total energy in the final basis set = -153.6710004055
input D4h
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------------------------------------------------------------------------------
CCMAN2: suite of methods based on coupled cluster
and equation of motion theories.
Components:
* libvmm-1.3-trunk
by Evgeny Epifanovsky, Ilya Kaliman.
* libtensor-2.5-trunk
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
Ilya Kaliman.
* libcc-2.5-trunk
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
CCMAN original authors:
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
Edward F. C. Byrd (2000)
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
Ana-Maria C. Cristian (2003)
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
Prashant Manohar (2009)
------------------------------------------------------------------------------
Allocating and initializing 4808MB of RAM...
Calculation will run on 1 core.
Alpha MOs, Unrestricted
-- Occupied --
D4h outputs
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-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
input D4h
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-- Virtual --
D4h outputs
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0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
input D4h
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Beta MOs, Unrestricted
-- Occupied --
D4h outputs
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-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
input D4h
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-- Virtual --
D4h outputs
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0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
input D4h
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Occupation and symmetry of molecular orbitals
Point group: D2h (8 irreducible representations).
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
D4h outputs
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- Alpha 32 14 9 9 4 14 23 23 128
- Beta 32 14 9 9 4 14 23 23 128
input D4h
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------------------------------------------------------------------------
Alpha orbitals:
D4h outputs
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- Frozen occupied 2 0 0 0 0 0 1 1 4
input D4h
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- Active occupied 3 1 1 1 0 1 2 2 11
D4h outputs
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- Active virtual 27 13 8 8 4 13 20 20 113
input D4h
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- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
D4h outputs
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- Frozen occupied 2 0 0 0 0 0 1 1 4
input D4h
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- Active occupied 3 1 0 0 0 1 2 2 9
D4h outputs
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- Active virtual 27 13 9 9 4 13 20 20 115
input D4h
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- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
D4h outputs
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Import integrals: CPU 19.97 s wall 36.19 s
input D4h
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D4h outputs
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MP2 amplitudes: CPU 1.10 s wall 2.14 s
input D4h
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Running a double precision version
CCSD T amplitudes will be solved using DIIS.
Start Size MaxIter EConv TConv
3 7 100 1.00e-06 1.00e-04
------------------------------------------------------------------------------
Energy (a.u.) Ediff Tdiff Comment
------------------------------------------------------------------------------
D4h outputs
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-154.18700934
1 -154.20180107 1.48e-02 7.47e-01
2 -154.21582989 1.40e-02 9.01e-02
3 -154.21784507 2.02e-03 3.01e-02
4 -154.21967008 1.83e-03 1.38e-02 Switched to DIIS steps.
5 -154.22008431 4.14e-04 6.79e-03
6 -154.22009515 1.08e-05 2.04e-03
7 -154.22009140 3.74e-06 4.69e-04
8 -154.22009210 6.91e-07 1.77e-04
9 -154.22009237 2.70e-07 4.02e-05
input D4h
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------------------------------------------------------------------------------
D4h outputs
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-154.22009237 CCSD T converged.
input D4h
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End of double precision
D4h outputs
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SCF energy = -153.67100041
MP2 energy = -154.18700934
CCSD correlation energy = -0.54909196
CCSD total energy = -154.22009237
input D4h
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D4h outputs
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CCSD T1^2 = 0.0045 T2^2 = 0.2341 Leading amplitudes:
input D4h
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Amplitude Orbitals with energies
D4h outputs
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-0.0343 1 (B1u) B -> 8 (B1u) B
-0.3848 0.8823
-0.0237 1 (B1u) B -> 2 (B1u) B
-0.3848 0.1240
0.0109 1 (B2g) A -> 6 (B2g) A
-0.2893 1.0521
-0.0109 1 (B3g) A -> 6 (B3g) A
-0.2893 1.0521
input D4h
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Amplitude Orbitals with energies
D4h outputs
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-0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B
-0.2893 -0.3848 0.2144 0.0749
0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A
-0.2893 -0.3848 0.0749 0.2144
0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B
-0.3848 -0.2893 0.2144 0.0749
-0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A
-0.3848 -0.2893 0.0749 0.2144
-0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B
-0.2893 -0.3848 0.2144 0.0749
0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A
-0.2893 -0.3848 0.0749 0.2144
0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B
-0.3848 -0.2893 0.2144 0.0749
-0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A
-0.3848 -0.2893 0.0749 0.2144
input D4h
2021-03-15 14:30:41 +01:00
Computing CCSD intermediates for later calculations in double precision
Finished.
D4h outputs
2021-03-30 07:49:22 +02:00
CCSD calculation: CPU 50.07 s wall 53.36 s
input D4h
2021-03-15 14:30:41 +01:00
Solving for EOMSF-CCSD Ag transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
D4h outputs
2021-03-30 07:49:22 +02:00
0 0 4 1.91e-01 2.9424 3.0534
1 0 6 4.28e-02 0.4923 0.7515
2 0 8 3.94e-03 -0.2731 0.1083
3 0 10 5.17e-04 -0.3491 0.0300
4 0 12 4.85e-05 -0.3534 0.0223
5 2 14 4.32e-06 -0.3547* 0.0200*
input D4h
2021-03-15 14:30:41 +01:00
Davidson procedure converged
EOMSF transition 1/Ag
D4h outputs
2021-03-30 07:49:22 +02:00
Total energy = -154.23312679 a.u. Excitation energy = -0.3547 eV.
R1^2 = 0.9589 R2^2 = 0.0411 Res^2 = 3.21e-06
input D4h
2021-03-15 14:30:41 +01:00
Conv-d = yes
Amplitude Transitions between orbitals
D4h outputs
2021-03-30 07:49:22 +02:00
-0.5853 1 (B3g) A -> 1 (B3g) B
-0.5853 1 (B2g) A -> 1 (B2g) B
-0.3386 1 (B3g) A -> 2 (B3g) B
0.3386 1 (B2g) A -> 2 (B2g) B
0.1127 1 (B1u) A -> 4 (B1u) B
input D4h
2021-03-15 14:30:41 +01:00
Summary of significant orbitals:
Number Type Irrep Energy
D4h outputs
2021-03-30 07:49:22 +02:00
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
10 Occ Alpha 1 (B1u) -0.5648
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
36 Vir Beta 4 (B1u) 0.3329
input D4h
2021-03-15 14:30:41 +01:00
EOMSF transition 2/Ag
D4h outputs
2021-03-30 07:49:22 +02:00
Total energy = -154.21935649 a.u. Excitation energy = 0.0200 eV.
R1^2 = 0.9417 R2^2 = 0.0583 Res^2 = 5.42e-06
input D4h
2021-03-15 14:30:41 +01:00
Conv-d = yes
Amplitude Transitions between orbitals
D4h outputs
2021-03-30 07:49:22 +02:00
0.5907 1 (B2g) A -> 1 (B2g) B
-0.5907 1 (B3g) A -> 1 (B3g) B
-0.3342 1 (B2g) A -> 2 (B2g) B
-0.3342 1 (B3g) A -> 2 (B3g) B
input D4h
2021-03-15 14:30:41 +01:00
Summary of significant orbitals:
Number Type Irrep Energy
D4h outputs
2021-03-30 07:49:22 +02:00
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
input D4h
2021-03-15 14:30:41 +01:00
Solving for EOMSF-CCSD B1g transitions.
Running a double precision version
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
Amplitudes will be solved using standard algorithm.
Hard-coded thresholds:
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
Roots MaxVec MaxIter Precond Conv Shift
2 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
D4h outputs
2021-03-30 07:49:22 +02:00
0 0 4 2.14e-01 5.1492 5.4955
1 0 6 5.14e-02 2.4757 2.5303
2 0 8 4.00e-03 1.5769 1.8046
3 0 10 6.26e-04 1.4409 1.7489
4 0 12 8.16e-05 1.4271 1.7475
5 1 14 7.57e-06 1.4220 1.7470*
6 2 15 2.41e-06 1.4216* 1.7470*
input D4h
2021-03-15 14:30:41 +01:00
Davidson procedure converged
EOMSF transition 1/B1g
D4h outputs
2021-03-30 07:49:22 +02:00
Total energy = -154.16784892 a.u. Excitation energy = 1.4216 eV.
R1^2 = 0.9034 R2^2 = 0.0966 Res^2 = 8.86e-07
input D4h
2021-03-15 14:30:41 +01:00
Conv-d = yes
Amplitude Transitions between orbitals
D4h outputs
2021-03-30 07:49:22 +02:00
0.5971 1 (B2g) A -> 1 (B3g) B
0.5971 1 (B3g) A -> 1 (B2g) B
0.2998 1 (B2g) A -> 2 (B3g) B
-0.2998 1 (B3g) A -> 2 (B2g) B
input D4h
2021-03-15 14:30:41 +01:00
Summary of significant orbitals:
Number Type Irrep Energy
D4h outputs
2021-03-30 07:49:22 +02:00
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
input D4h
2021-03-15 14:30:41 +01:00
EOMSF transition 2/B1g
D4h outputs
2021-03-30 07:49:22 +02:00
Total energy = -154.15589239 a.u. Excitation energy = 1.7470 eV.
R1^2 = 0.9364 R2^2 = 0.0636 Res^2 = 3.94e-06
input D4h
2021-03-15 14:30:41 +01:00
Conv-d = yes
Amplitude Transitions between orbitals
D4h outputs
2021-03-30 07:49:22 +02:00
-0.6130 1 (B3g) A -> 1 (B2g) B
0.6130 1 (B2g) A -> 1 (B3g) B
0.2951 1 (B3g) A -> 2 (B2g) B
0.2951 1 (B2g) A -> 2 (B3g) B
input D4h
2021-03-15 14:30:41 +01:00
Summary of significant orbitals:
Number Type Irrep Energy
D4h outputs
2021-03-30 07:49:22 +02:00
14 Occ Alpha 1 (B2g) -0.2893
15 Occ Alpha 1 (B3g) -0.2893
18 Vir Beta 1 (B2g) 0.0749
30 Vir Beta 2 (B2g) 0.1799
19 Vir Beta 1 (B3g) 0.0749
31 Vir Beta 2 (B3g) 0.1799
input D4h
2021-03-15 14:30:41 +01:00
D4h outputs
2021-03-30 07:49:22 +02:00
EOMSF-CCSD calculation: CPU 59.82 s wall 70.95 s
input D4h
2021-03-15 14:30:41 +01:00
D4h outputs
2021-03-30 07:49:22 +02:00
Total ccman2 time: CPU 133.11 s wall 165.34 s
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
D4h outputs
2021-03-30 07:49:22 +02:00
-11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289
5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g
input D4h
2021-03-15 14:30:41 +01:00
-- Virtual --
D4h outputs
2021-03-30 07:49:22 +02:00
0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132
6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u
0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176
3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag
0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333
3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag
0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453
13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g
0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583
14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u
0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690
4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u
0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848
18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g
0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104
5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u
1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416
15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au
1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719
11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag
1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875
11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g
1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282
12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u
2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749
20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u
2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669
21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u
4.440
32 Ag
input D4h
2021-03-15 14:30:41 +01:00
Beta MOs, Unrestricted
-- Occupied --
D4h outputs
2021-03-30 07:49:22 +02:00
-11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695
1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag
-0.690 -0.536 -0.507 -0.507 -0.385
5 Ag 1 B1g 3 B3u 3 B2u 1 B1u
input D4h
2021-03-15 14:30:41 +01:00
-- Virtual --
D4h outputs
2021-03-30 07:49:22 +02:00
0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125
6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g
0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180
5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag
0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336
2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag
0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436
8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g
0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566
3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u
0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675
11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u
0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854
17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag
0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094
5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g
1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368
6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g
1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647
10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u
1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876
17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u
1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252
8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag
2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639
20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag
2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463
14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag
3.681 3.681 4.449
23 B3u 23 B2u 32 Ag
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
D4h outputs
2021-03-30 07:49:22 +02:00
1 C 0.206717 0.581046
2 C 0.206716 0.581046
3 C 0.206716 0.581046
4 C 0.206717 0.581046
5 H -0.206716 -0.081046
6 H -0.206716 -0.081046
7 H -0.206716 -0.081046
8 H -0.206716 -0.081046
input D4h
2021-03-15 14:30:41 +01:00
--------------------------------------------------------
D4h outputs
2021-03-30 07:49:22 +02:00
Sum of atomic charges = 0.000000
input D4h
2021-03-15 14:30:41 +01:00
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
D4h outputs
2021-03-30 07:49:22 +02:00
0.0000
input D4h
2021-03-15 14:30:41 +01:00
Dipole Moment (Debye)
D4h outputs
2021-03-30 07:49:22 +02:00
X 0.0000 Y -0.0000 Z -0.0000
input D4h
2021-03-15 14:30:41 +01:00
Tot 0.0000
Quadrupole Moments (Debye-Ang)
D4h outputs
2021-03-30 07:49:22 +02:00
XX -21.7353 XY -0.0000 YY -21.7353
XZ -0.0000 YZ -0.0000 ZZ -27.9234
input D4h
2021-03-15 14:30:41 +01:00
Octopole Moments (Debye-Ang^2)
D4h outputs
2021-03-30 07:49:22 +02:00
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
input D4h
2021-03-15 14:30:41 +01:00
Hexadecapole Moments (Debye-Ang^3)
D4h outputs
2021-03-30 07:49:22 +02:00
XXXX -108.7160 XXXY -0.0000 XXYY -45.7452
XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565
input D4h
2021-03-15 14:30:41 +01:00
-----------------------------------------------------------------
Archival summary:
D4h outputs
2021-03-30 07:49:22 +02:00
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2914:03:282021MonMar2914:03:282021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@
input D4h
2021-03-15 14:30:41 +01:00
D4h outputs
2021-03-30 07:49:22 +02:00
Total job time: 175.59s(wall), 142.65s(cpu)
Mon Mar 29 14:03:28 2021
input D4h
2021-03-15 14:30:41 +01:00
*************************************************************
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* Thank you very much for using Q-Chem. Have a nice day. *
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