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26
EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp Normal file
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$comment
EOM-SF-CCSD
$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 = eom-ccsd
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
UNRESTRICTED = TRUE
RPA = FALSE
$end

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EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp
qchem 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_24673.0 /mnt/beegfs/tmpdir/qchem24673/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_24673.0 /mnt/beegfs/tmpdir/qchem24673/
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 Wed Jan 27 16:50:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem24673//
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
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 = eom-ccsd
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
SF_STATES = [2,2,1,1,1,1,1,1]
PURECART = 1111
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
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is 6-31+G(d)
There are 28 shells and 80 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)
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-14 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.41E-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
-----------------------------------------------------------------------
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
---------------------------------------
1 -155.0598004125 4.24e-02
2 -153.5721137873 2.95e-03
3 -153.6143304815 7.64e-04
4 -153.6178219349 1.27e-04
5 -153.6179419900 6.30e-05
6 -153.6179732663 2.95e-05
7 -153.6179831400 9.71e-06
8 -153.6179843427 1.88e-06
9 -153.6179843880 4.04e-07
10 -153.6179843900 1.05e-07
11 -153.6179843900 2.38e-08
12 -153.6179843902 3.09e-09
13 -153.6179843903 5.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.07s wall 2.00s
<S^2> = 2.015991460
SCF energy in the final basis set = -153.6179843903
Total energy in the final basis set = -153.6179843903
------------------------------------------------------------------------------
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 --
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.393
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.694 -0.558 -0.535 -0.455 -0.378
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
3.096 3.308 3.402
15 B2u 14 B1g 15 B1g
Occupation and symmetry of molecular orbitals
Point group: D2h (8 irreducible representations).
Ag B1g B2g B3g Au B1u B2u B3u All
------------------------------------------------------------------------
All molecular orbitals:
- Alpha 15 15 5 5 5 5 15 15 80
- Beta 15 15 5 5 5 5 15 15 80
------------------------------------------------------------------------
Alpha orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Active occupied 3 1 1 1 0 1 2 2 11
- Active virtual 11 13 4 4 5 4 12 12 65
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Beta orbitals:
- Frozen occupied 1 1 0 0 0 0 1 1 4
- Active occupied 3 1 0 0 0 1 2 2 9
- Active virtual 11 13 5 5 5 4 12 12 67
- Frozen virtual 0 0 0 0 0 0 0 0 0
------------------------------------------------------------------------
Import integrals: CPU 0.00 s wall 0.00 s
Import integrals: CPU 4.20 s wall 10.46 s
MP2 amplitudes: CPU 0.71 s wall 2.14 s
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
------------------------------------------------------------------------------
-154.10164164
1 -154.11418896 1.25e-02 7.13e-01
2 -154.12899834 1.48e-02 8.77e-02
3 -154.13105245 2.05e-03 3.22e-02
4 -154.13318721 2.13e-03 1.51e-02 Switched to DIIS steps.
5 -154.13371718 5.30e-04 8.31e-03
6 -154.13372641 9.24e-06 2.56e-03
7 -154.13372573 6.88e-07 5.33e-04
8 -154.13372790 2.17e-06 2.48e-04
9 -154.13372826 3.55e-07 6.79e-05
------------------------------------------------------------------------------
-154.13372826 CCSD T converged.
End of double precision
SCF energy = -153.61798439
MP2 energy = -154.10164164
CCSD correlation energy = -0.51574386
CCSD total energy = -154.13372826
CCSD T1^2 = 0.0057 T2^2 = 0.2239 Leading amplitudes:
Amplitude Orbitals with energies
0.0375 1 (B1u) B -> 3 (B1u) B
-0.3781 0.9455
0.0300 1 (B1u) B -> 2 (B1u) B
-0.3781 0.1388
0.0239 1 (B3g) A -> 3 (B3g) A
-0.2406 0.9247
0.0141 1 (B2g) A -> 3 (B2g) A
-0.3430 0.8920
Amplitude Orbitals with energies
-0.0869 1 (B3g) A 1 (B1u) B -> 1 (Au) A 1 (B2g) B
-0.2406 -0.3781 0.1368 0.0468
0.0869 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 1 (Au) A
-0.2406 -0.3781 0.0468 0.1368
0.0869 1 (B1u) B 1 (B3g) A -> 1 (Au) A 1 (B2g) B
-0.3781 -0.2406 0.1368 0.0468
-0.0869 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 1 (Au) A
-0.3781 -0.2406 0.0468 0.1368
Computing CCSD intermediates for later calculations in double precision
Finished.
CCSD calculation: CPU 20.25 s wall 25.42 s
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)
------------------------------------------------------------------------------
0 0 4 1.93e-01 2.8118 5.0009
1 0 6 4.57e-02 0.7711 2.6373
2 0 8 3.13e-03 0.1077 1.9251
3 0 10 4.31e-04 0.0290 1.8729
4 0 12 5.38e-05 0.0215 1.8721
5 2 14 5.92e-06 0.0185* 1.8709*
Davidson procedure converged
EOMSF transition 1/Ag
Total energy = -154.13304878 a.u. Excitation energy = 0.0185 eV.
R1^2 = 0.9403 R2^2 = 0.0597 Res^2 = 6.64e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.6339 1 (B2g) A -> 1 (B2g) B
0.5664 1 (B3g) A -> 1 (B3g) B
0.3793 1 (B3g) A -> 2 (B3g) B
0.2484 1 (B2g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
EOMSF transition 2/Ag
Total energy = -154.06497542 a.u. Excitation energy = 1.8709 eV.
R1^2 = 0.9383 R2^2 = 0.0617 Res^2 = 5.21e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.6432 1 (B2g) A -> 1 (B2g) B
0.6104 1 (B3g) A -> 1 (B3g) B
0.3161 1 (B3g) A -> 2 (B3g) B
-0.2169 1 (B2g) A -> 2 (B2g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
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)
------------------------------------------------------------------------------
0 0 4 1.82e-01 1.6682 7.4116
1 0 6 5.55e-02 -0.6670 5.0214
2 0 8 1.37e-02 -1.5477 3.2979
3 0 10 2.30e-03 -1.6380 2.6966
4 0 12 2.67e-04 -1.6425 2.6444
5 1 14 2.79e-05 -1.6444* 2.6333
6 2 15 4.69e-06 -1.6443* 2.6311*
Davidson procedure converged
EOMSF transition 1/B1g
Total energy = -154.19415697 a.u. Excitation energy = -1.6443 eV.
R1^2 = 0.9531 R2^2 = 0.0469 Res^2 = 3.19e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.8792 1 (B3g) A -> 1 (B2g) B
-0.3309 1 (B3g) A -> 2 (B2g) B
-0.1663 1 (B2g) A -> 1 (B3g) B
-0.1377 1 (B2g) A -> 2 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
EOMSF transition 2/B1g
Total energy = -154.03703670 a.u. Excitation energy = 2.6311 eV.
R1^2 = 0.9085 R2^2 = 0.0915 Res^2 = 6.18e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.7749 1 (B2g) A -> 1 (B3g) B
-0.4923 1 (B2g) A -> 2 (B3g) B
0.2129 1 (B3g) A -> 1 (B2g) B
0.0909 1 (B2g) A -> 3 (B3g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
14 Vir Beta 1 (B2g) 0.0468
18 Vir Beta 1 (B3g) 0.0946
28 Vir Beta 2 (B3g) 0.2254
46 Vir Beta 3 (B3g) 0.9954
Solving for EOMSF-CCSD B2g 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.32e-02 7.4709
1 0 3 2.19e-02 5.7801
2 0 4 4.20e-03 5.2441
3 0 5 1.03e-03 5.1281
4 0 6 2.36e-04 5.1038
5 0 7 3.89e-05 5.0988
6 0 8 1.35e-05 5.0983
7 1 9 5.65e-06 5.0983*
Davidson procedure converged
EOMSF transition 1/B2g
Total energy = -153.94637063 a.u. Excitation energy = 5.0983 eV.
R1^2 = 0.9437 R2^2 = 0.0563 Res^2 = 5.65e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.9166 1 (B3g) A -> 3 (B1g) B
-0.2061 1 (B3g) A -> 5 (B1g) B
0.1687 1 (B3g) A -> 6 (B1g) B
0.1475 1 (B2g) A -> 5 (Ag) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
17 Vir Beta 5 (Ag) 0.0883
19 Vir Beta 3 (B1g) 0.1026
31 Vir Beta 5 (B1g) 0.2930
35 Vir Beta 6 (B1g) 0.4035
Solving for EOMSF-CCSD B3g 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.86e-02 6.4611
1 0 3 2.55e-02 4.7461
2 0 4 3.30e-03 4.2186
3 0 5 6.71e-04 4.1347
4 0 6 1.74e-04 4.1184
5 0 7 6.34e-05 4.1129
6 0 8 3.75e-05 4.1111
7 0 9 1.19e-05 4.1103
8 1 10 2.08e-06 4.1094*
Davidson procedure converged
EOMSF transition 1/B3g
Total energy = -153.98270977 a.u. Excitation energy = 4.1094 eV.
R1^2 = 0.9447 R2^2 = 0.0553 Res^2 = 2.08e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.9351 1 (B3g) A -> 5 (Ag) B
0.1992 1 (B3g) A -> 7 (Ag) B
-0.1457 1 (B3g) A -> 8 (Ag) B
0.0460 1 (B2g) A -> 3 (B1g) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
17 Vir Beta 5 (Ag) 0.0883
25 Vir Beta 7 (Ag) 0.1807
33 Vir Beta 8 (Ag) 0.3511
19 Vir Beta 3 (B1g) 0.1026
Solving for EOMSF-CCSD Au 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.66e-02 6.6242
1 0 3 2.41e-02 4.9075
2 0 4 5.02e-03 4.3317
3 0 5 1.41e-03 4.1932
4 0 6 5.51e-04 4.1538
5 0 7 2.05e-04 4.1375
6 0 8 1.03e-04 4.1310
7 0 9 8.20e-05 4.1274
8 0 10 1.30e-04 4.1203
9 0 11 1.39e-04 4.1121
10 0 12 3.65e-05 4.1099
11 1 13 7.69e-06 4.1094*
Davidson procedure converged
EOMSF transition 1/Au
Total energy = -153.98271048 a.u. Excitation energy = 4.1094 eV.
R1^2 = 0.9439 R2^2 = 0.0561 Res^2 = 7.69e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.8512 1 (B3g) A -> 4 (B3u) B
-0.2846 1 (B3g) A -> 7 (B3u) B
-0.2481 3 (B2u) A -> 1 (B2g) B
0.1740 1 (B3g) A -> 5 (B3u) B
0.1663 1 (B3g) A -> 6 (B3u) B
Summary of significant orbitals:
Number Type Irrep Energy
15 Occ Alpha 1 (B3g) -0.2406
13 Occ Alpha 3 (B2u) -0.4667
14 Vir Beta 1 (B2g) 0.0468
15 Vir Beta 4 (B3u) 0.0835
22 Vir Beta 5 (B3u) 0.1666
29 Vir Beta 6 (B3u) 0.2544
32 Vir Beta 7 (B3u) 0.3471
Solving for EOMSF-CCSD B1u 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.37e-02 6.6392
1 0 3 2.21e-02 4.9582
2 0 4 3.40e-03 4.4495
3 0 5 5.92e-04 4.3654
4 0 6 1.01e-04 4.3529
5 0 7 1.34e-05 4.3510
6 1 8 3.48e-06 4.3510*
Davidson procedure converged
EOMSF transition 1/B1u
Total energy = -153.97383051 a.u. Excitation energy = 4.3510 eV.
R1^2 = 0.9465 R2^2 = 0.0535 Res^2 = 3.48e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.9404 1 (B3g) A -> 4 (B2u) B
0.1782 1 (B3g) A -> 6 (B2u) B
-0.1278 1 (B3g) A -> 7 (B2u) B
0.0795 1 (B3g) A -> 5 (B2u) B
Summary of significant orbitals:
Number Type Irrep Energy
15 Occ Alpha 1 (B3g) -0.2406
16 Vir Beta 4 (B2u) 0.0859
23 Vir Beta 5 (B2u) 0.1727
30 Vir Beta 6 (B2u) 0.2585
36 Vir Beta 7 (B2u) 0.4246
Solving for EOMSF-CCSD B2u 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.76e-02 7.0821
1 0 3 2.51e-02 5.5037
2 0 4 1.97e-03 5.0551
3 0 5 3.37e-04 5.0118
4 0 6 9.77e-05 5.0046
5 0 7 1.03e-04 4.9995
6 0 8 7.04e-05 4.9988
7 0 9 4.08e-05 4.9990
8 0 10 1.47e-05 4.9981
9 1 11 3.11e-06 4.9978*
Davidson procedure converged
EOMSF transition 1/B2u
Total energy = -153.95006181 a.u. Excitation energy = 4.9978 eV.
R1^2 = 0.9495 R2^2 = 0.0505 Res^2 = 3.11e-06
Conv-d = yes
Amplitude Transitions between orbitals
0.9571 1 (B3g) A -> 2 (B1u) B
-0.1018 1 (B2g) A -> 2 (Au) B
-0.0924 1 (B1u) A -> 2 (B3g) B
0.0774 1 (B3g) A -> 3 (B1u) B
Summary of significant orbitals:
Number Type Irrep Energy
14 Occ Alpha 1 (B2g) -0.3430
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
28 Vir Beta 2 (B3g) 0.2254
34 Vir Beta 2 (Au) 0.3760
20 Vir Beta 2 (B1u) 0.1388
44 Vir Beta 3 (B1u) 0.9455
Solving for EOMSF-CCSD B3u 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
1 120 60 1 1.00e-05 0.00e+00
------------------------------------------------------------------------------
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
------------------------------------------------------------------------------
0 0 2 9.25e-02 8.6931
1 0 3 2.42e-02 7.0498
2 0 4 1.91e-02 6.1881
3 0 5 2.73e-02 5.0013
4 0 6 5.30e-03 4.4102
5 0 7 3.72e-03 4.1737
6 0 8 1.38e-03 4.0504
7 0 9 2.51e-04 4.0262
8 0 10 3.40e-05 4.0187
9 1 11 8.69e-06 4.0179*
Davidson procedure converged
EOMSF transition 1/B3u
Total energy = -153.98607162 a.u. Excitation energy = 4.0179 eV.
R1^2 = 0.8384 R2^2 = 0.1616 Res^2 = 8.69e-06
Conv-d = yes
Amplitude Transitions between orbitals
-0.5622 1 (B3g) A -> 2 (Au) B
-0.5454 1 (B1u) A -> 1 (B2g) B
0.3950 1 (B3g) A -> 1 (Au) B
-0.2168 1 (B1u) A -> 2 (B2g) B
-0.1014 1 (B3g) A -> 3 (Au) B
Summary of significant orbitals:
Number Type Irrep Energy
15 Occ Alpha 1 (B3g) -0.2406
11 Occ Alpha 1 (B1u) -0.5651
14 Vir Beta 1 (B2g) 0.0468
26 Vir Beta 2 (B2g) 0.1873
24 Vir Beta 1 (Au) 0.1730
34 Vir Beta 2 (Au) 0.3760
48 Vir Beta 3 (Au) 1.0325
EOMSF-CCSD calculation: CPU 85.46 s wall 90.77 s
Total ccman2 time: CPU 111.71 s wall 130.04 s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.257 -11.257 -11.256 -11.255 -1.193 -0.951 -0.856 -0.721
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.709 -0.568 -0.565 -0.552 -0.467 -0.343 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.082 0.084 0.086 0.101 0.128 0.137 0.139 0.157
4 B3u 4 B2u 5 Ag 3 B1g 2 B1u 1 Au 6 Ag 2 B2g
0.165 0.168 0.172 0.173 0.219 0.243 0.247 0.249
5 B3u 2 B3g 5 B2u 7 Ag 4 B1g 2 Au 6 B3u 6 B2u
0.288 0.318 0.346 0.385 0.405 0.423 0.494 0.516
5 B1g 7 B3u 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.767 0.783 0.887 0.889 0.892 0.893 0.925 0.966
9 Ag 8 B1g 3 B1u 10 Ag 3 B2g 9 B3u 3 B3g 3 Au
1.009 1.045 1.084 1.095 1.158 1.180 1.223 1.247
9 B2u 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u 11 B3u 12 Ag
1.285 1.430 1.492 1.526 1.535 1.601 1.765 1.830
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.878 1.900 2.033 2.194 2.313 2.321 2.380 2.562
12 B1g 13 Ag 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.611 2.711 2.753 2.816 2.886 2.967 3.079 3.300
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.393
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.246 -11.245 -11.245 -11.244 -1.144 -0.894 -0.807 -0.696
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.694 -0.558 -0.535 -0.455 -0.378
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.047 0.083 0.086 0.088 0.095 0.103 0.139 0.141
1 B2g 4 B3u 4 B2u 5 Ag 1 B3g 3 B1g 2 B1u 6 Ag
0.167 0.173 0.173 0.181 0.187 0.219 0.225 0.254
5 B3u 5 B2u 1 Au 7 Ag 2 B2g 4 B1g 2 B3g 6 B3u
0.259 0.293 0.347 0.351 0.376 0.403 0.425 0.429
6 B2u 5 B1g 7 B3u 8 Ag 2 Au 6 B1g 7 B2u 8 B3u
0.506 0.527 0.774 0.819 0.895 0.904 0.945 0.955
8 B2u 7 B1g 9 Ag 8 B1g 10 Ag 9 B3u 3 B1u 3 B2g
0.995 1.027 1.032 1.063 1.103 1.103 1.172 1.190
3 B3g 9 B2u 3 Au 11 Ag 10 B3u 9 B1g 10 B1g 10 B2u
1.238 1.255 1.304 1.444 1.500 1.546 1.582 1.670
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.825 1.884 1.894 1.913 2.050 2.230 2.342 2.360
4 B2g 4 B3g 12 B1g 13 Ag 14 Ag 13 B2u 13 B3u 5 B2g
2.416 2.605 2.655 2.729 2.794 2.825 2.905 3.000
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
3.096 3.308 3.402
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.243205 0.550599
2 C -0.243205 0.550599
3 C -0.243205 0.550599
4 C -0.243205 0.550599
5 H 0.243205 -0.050599
6 H 0.243205 -0.050599
7 H 0.243205 -0.050599
8 H 0.243205 -0.050599
--------------------------------------------------------
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 -20.8207 XY 0.0000 YY -22.8336
XZ 0.0000 YZ -0.0000 ZZ -28.2679
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 -134.3734 XXXY 0.0000 XXYY -32.7026
XYYY 0.0000 YYYY -117.5540 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.7125 XYZZ -0.0000 YYZZ -31.4025
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -38.9819
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedJan2716:52:262021WedJan2716:52:262021\0\\#,ProcedureUnspecified,6-31+G*,\\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=-153.617984\\@
Total job time: 136.87s(wall), 117.42s(cpu)
Wed Jan 27 16:52:26 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

32
SF-TDDFT/pbe0/6-31+G_d/CBD_sf_td_pbe0_6_31G_d.inp Normal file
View File

@ -0,0 +1,32 @@
$comment
SF-PBE0
$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 = PBE0
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

460
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@ -0,0 +1,460 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_td_pbe0_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_pbe0_6_31G_d.inp_16309.0 /mnt/beegfs/tmpdir/qchem16309/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_pbe0_6_31G_d.inp_16309.0 /mnt/beegfs/tmpdir/qchem16309/
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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 Wed Jan 27 10:55:45 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16309//
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-PBE0
$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 = PBE0
BASIS = 6-31+G*
SCF_CONVERGENCE = 9
THRESH = 12
PURECART = 1111
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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
Q-Chem warning in module forms1/BasisType.C, line 1983:
You are not using the predefined 5D/6D in this basis set.
Requested basis set is 6-31+G(d)
There are 28 shells and 80 basis functions
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)
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-12 yielded 406 shell pairs
There are 3352 function pairs ( 3702 Cartesian)
Smallest overlap matrix eigenvalue = 2.41E-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
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3353092943 3.97e-02
2 -154.4072848287 3.32e-03
3 -154.4070214530 3.42e-03
4 -154.4495354584 1.72e-04
5 -154.4496406072 4.19e-05
6 -154.4496486151 8.56e-06
7 -154.4496492832 1.89e-06
8 -154.4496493057 3.46e-07
9 -154.4496493067 3.88e-08
10 -154.4496493063 3.38e-09
11 -154.4496493064 4.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.65s wall 5.00s
<S^2> = 2.005109366
SCF energy in the final basis set = -154.4496493064
Total energy in the final basis set = -154.4496493064
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.008966 0.000719
2 0 20 0.001178 0.000345
3 1 19 0.001099 0.000746
4 11 9 0.002046 0.001444
5 15 5 0.000256 0.000178
6 16 4 0.000082 0.000047
7 17 3 0.000065 0.000053
8 19 1 0.000008 0.000003
9 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.6087
Total energy for state 1: -154.47201946 au
<S**2> : 0.0115
S( 2) --> S( 1) amplitude = 0.9940 alpha
Excited state 2: excitation energy (eV) = 1.0782
Total energy for state 2: -154.41002750 au
<S**2> : 2.0018
S( 1) --> S( 1) amplitude = -0.6659 alpha
S( 2) --> S( 2) amplitude = 0.7403 alpha
Excited state 3: excitation energy (eV) = 1.7051
Total energy for state 3: -154.38698837 au
<S**2> : 0.0173
S( 1) --> S( 1) amplitude = 0.7433 alpha
S( 2) --> S( 2) amplitude = 0.6668 alpha
Excited state 4: excitation energy (eV) = 3.4805
Total energy for state 4: -154.32174391 au
<S**2> : 0.0179
S( 1) --> S( 2) amplitude = 0.9898 alpha
Excited state 5: excitation energy (eV) = 4.1554
Total energy for state 5: -154.29694293 au
<S**2> : 1.0061
D( 13) --> S( 1) amplitude = -0.2710
S( 2) --> V( 2) amplitude = 0.9486 alpha
Excited state 6: excitation energy (eV) = 4.1730
Total energy for state 6: -154.29629546 au
<S**2> : 1.0057
S( 2) --> V( 1) amplitude = 0.9973 alpha
Excited state 7: excitation energy (eV) = 4.2704
Total energy for state 7: -154.29271390 au
<S**2> : 1.0091
D( 13) --> S( 1) amplitude = 0.9584
S( 2) --> V( 2) amplitude = 0.2739 alpha
Excited state 8: excitation energy (eV) = 4.4118
Total energy for state 8: -154.28751958 au
<S**2> : 1.0059
S( 2) --> V( 3) amplitude = 0.9968 alpha
Excited state 9: excitation energy (eV) = 4.9952
Total energy for state 9: -154.26608033 au
<S**2> : 1.0059
S( 2) --> V( 4) amplitude = 0.9937 alpha
Excited state 10: excitation energy (eV) = 5.2105
Total energy for state 10: -154.25816581 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = -0.4762
S( 2) --> V( 8) amplitude = 0.8405 alpha
S( 2) --> V( 17) amplitude = -0.2507 alpha
Excited state 11: excitation energy (eV) = 5.3658
Total energy for state 11: -154.25246154 au
<S**2> : 1.0047
S( 2) --> V( 5) amplitude = 0.9987 alpha
Excited state 12: excitation energy (eV) = 5.6105
Total energy for state 12: -154.24346549 au
<S**2> : 1.0057
S( 2) --> V( 6) amplitude = 0.6701 alpha
S( 2) --> V( 7) amplitude = 0.7402 alpha
Excited state 13: excitation energy (eV) = 5.7098
Total energy for state 13: -154.23981758 au
<S**2> : 1.0055
S( 2) --> V( 6) amplitude = 0.7413 alpha
S( 2) --> V( 7) amplitude = -0.6699 alpha
Excited state 14: excitation energy (eV) = 5.8893
Total energy for state 14: -154.23322081 au
<S**2> : 1.0060
S( 2) --> V( 9) amplitude = 0.9602 alpha
S( 2) --> V( 14) amplitude = 0.1893 alpha
Excited state 15: excitation energy (eV) = 6.1127
Total energy for state 15: -154.22501119 au
<S**2> : 1.0121
D( 11) --> S( 1) amplitude = 0.9949
Excited state 16: excitation energy (eV) = 6.1251
Total energy for state 16: -154.22455488 au
<S**2> : 1.0101
D( 10) --> S( 1) amplitude = -0.4471
D( 13) --> S( 2) amplitude = -0.8862
Excited state 17: excitation energy (eV) = 6.2533
Total energy for state 17: -154.21984511 au
<S**2> : 1.0052
D( 12) --> S( 1) amplitude = -0.8622
S( 2) --> V( 8) amplitude = -0.4982 alpha
Excited state 18: excitation energy (eV) = 6.2783
Total energy for state 18: -154.21892436 au
<S**2> : 1.0069
S( 1) --> V( 2) amplitude = 0.9803 alpha
Excited state 19: excitation energy (eV) = 6.3104
Total energy for state 19: -154.21774723 au
<S**2> : 1.0069
S( 1) --> V( 1) amplitude = 0.9946 alpha
Excited state 20: excitation energy (eV) = 6.4372
Total energy for state 20: -154.21308592 au
<S**2> : 1.0089
D( 10) --> S( 1) amplitude = -0.8899
D( 13) --> S( 2) amplitude = 0.4482
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4.62s
System time 0.00s
Wall time 8.94s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.256 -10.256 -10.256 -10.255 -0.917 -0.715 -0.642 -0.543
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.542 -0.417 -0.414 -0.412 -0.339 -0.241 -0.162
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.028 0.028 0.034 0.043 0.055 0.066 0.083 0.089
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag
0.100 0.101 0.109 0.122 0.158 0.172 0.175 0.181
5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u
0.184 0.210 0.218 0.263 0.263 0.284 0.339 0.348
6 B2u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u
0.592 0.597 0.682 0.683 0.694 0.706 0.714 0.755
9 Ag 8 B1g 3 B1u 9 B3u 3 B2g 10 Ag 3 B3g 3 Au
0.776 0.839 0.858 0.874 0.929 0.947 1.027 1.035
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.083 1.194 1.230 1.278 1.291 1.350 1.495 1.560
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.618 1.645 1.734 1.893 2.013 2.017 2.078 2.247
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.299 2.388 2.434 2.485 2.566 2.657 2.742 2.953
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.040
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.248 -10.248 -10.248 -10.248 -0.891 -0.686 -0.617 -0.535
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.526 -0.410 -0.401 -0.331 -0.330
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.101 -0.033 0.034 0.034 0.040 0.060 0.082 0.088
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.102 0.102 0.106 0.118 0.126 0.133 0.179 0.186
7 Ag 1 Au 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
0.195 0.196 0.198 0.220 0.223 0.279 0.280 0.290
7 B3u 6 B2u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u
0.350 0.356 0.601 0.622 0.692 0.713 0.723 0.736
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.761 0.789 0.798 0.854 0.865 0.886 0.938 0.955
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.042 1.045 1.102 1.210 1.240 1.305 1.316 1.394
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.538 1.600 1.628 1.670 1.750 1.928 2.036 2.054
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.114 2.290 2.341 2.408 2.475 2.493 2.590 2.699
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.763 2.960 3.049
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.217729 0.532485
2 C -0.217729 0.532485
3 C -0.217729 0.532485
4 C -0.217729 0.532485
5 H 0.217729 -0.032485
6 H 0.217729 -0.032485
7 H 0.217729 -0.032485
8 H 0.217729 -0.032485
--------------------------------------------------------
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 -20.6914 XY -0.0000 YY -22.5974
XZ -0.0000 YZ -0.0000 ZZ -27.5824
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 -134.8070 XXXY -0.0000 XXYY -33.0050
XYYY -0.0000 YYYY -117.8569 XXXZ 0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.2395 XYZZ -0.0000 YYZZ -30.7737
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0311
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedJan2710:56:002021WedJan2710:56:002021\0\\#,ProcedureUnspecified,6-31+G*,\\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\\\@
Total job time: 15.89s(wall), 9.39s(cpu)
Wed Jan 27 10:56:00 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/pbe0/AVDZ/CBD_sf_td_pbe0_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-PBE0
$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 = PBE0
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

478
SF-TDDFT/pbe0/AVDZ/CBD_sf_td_pbe0_avdz.log Normal file
View File

@ -0,0 +1,478 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_pbe0_avdz.inp
qchem AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/
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 Wed Jan 27 11:05:55 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem32040//
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-PBE0
$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 = PBE0
BASIS = aug-cc-pVDZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 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)
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-12 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
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3554286533 2.57e-02
2 -154.4051259735 2.48e-03
3 -154.3968021667 2.70e-03
4 -154.4642951625 1.25e-04
5 -154.4644360614 3.06e-05
6 -154.4644466604 6.10e-06
7 -154.4644474742 1.75e-06
8 -154.4644475315 3.49e-07
9 -154.4644475363 4.52e-08
10 -154.4644475348 4.38e-09
11 -154.4644475286 8.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 11.95s wall 12.00s
<S^2> = 2.005466247
SCF energy in the final basis set = -154.4644475286
Total energy in the final basis set = -154.4644475286
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.006660 0.000544
2 0 20 0.000881 0.000249
3 1 19 0.000760 0.000578
4 12 8 0.000945 0.000326
5 15 5 0.000567 0.000370
6 15 5 0.000118 0.000060
7 18 2 0.000019 0.000010
8 19 1 0.000007 0.000001
9 20 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.6251
Total energy for state 1: -154.48741831 au
<S**2> : 0.0118
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 1.0593
Total energy for state 2: -154.42551841 au
<S**2> : 2.0014
S( 1) --> S( 1) amplitude = -0.6625 alpha
S( 2) --> S( 2) amplitude = 0.7435 alpha
Excited state 3: excitation energy (eV) = 1.6761
Total energy for state 3: -154.40285368 au
<S**2> : 0.0191
S( 1) --> S( 1) amplitude = 0.7464 alpha
S( 2) --> S( 2) amplitude = 0.6632 alpha
Excited state 4: excitation energy (eV) = 3.4598
Total energy for state 4: -154.33730278 au
<S**2> : 0.0181
S( 1) --> S( 2) amplitude = 0.9901 alpha
Excited state 5: excitation energy (eV) = 3.7260
Total energy for state 5: -154.32751830 au
<S**2> : 1.0059
S( 2) --> V( 1) amplitude = 0.9949 alpha
Excited state 6: excitation energy (eV) = 3.9683
Total energy for state 6: -154.31861395 au
<S**2> : 1.0060
S( 2) --> V( 2) amplitude = 0.9709 alpha
S( 2) --> V( 7) amplitude = 0.1904 alpha
Excited state 7: excitation energy (eV) = 4.1239
Total energy for state 7: -154.31289827 au
<S**2> : 1.0060
S( 2) --> V( 3) amplitude = 0.9904 alpha
Excited state 8: excitation energy (eV) = 4.1649
Total energy for state 8: -154.31138858 au
<S**2> : 1.0099
D( 13) --> S( 1) amplitude = 0.9894
Excited state 9: excitation energy (eV) = 4.6980
Total energy for state 9: -154.29179772 au
<S**2> : 1.0059
S( 2) --> V( 4) amplitude = 0.9872 alpha
Excited state 10: excitation energy (eV) = 5.1268
Total energy for state 10: -154.27604068 au
<S**2> : 1.0058
D( 12) --> S( 1) amplitude = -0.4528
S( 2) --> V( 9) amplitude = 0.8471 alpha
S( 2) --> V( 19) amplitude = 0.2694 alpha
Excited state 11: excitation energy (eV) = 5.1745
Total energy for state 11: -154.27428715 au
<S**2> : 1.0053
S( 2) --> V( 5) amplitude = 0.9989 alpha
Excited state 12: excitation energy (eV) = 5.3550
Total energy for state 12: -154.26765428 au
<S**2> : 1.0058
S( 2) --> V( 6) amplitude = 0.5930 alpha
S( 2) --> V( 8) amplitude = 0.7954 alpha
Excited state 13: excitation energy (eV) = 5.4051
Total energy for state 13: -154.26581436 au
<S**2> : 1.0063
S( 2) --> V( 2) amplitude = -0.1930 alpha
S( 2) --> V( 7) amplitude = 0.9435 alpha
S( 2) --> V( 18) amplitude = 0.2502 alpha
Excited state 14: excitation energy (eV) = 5.5603
Total energy for state 14: -154.26010987 au
<S**2> : 1.0060
S( 2) --> V( 6) amplitude = 0.8019 alpha
S( 2) --> V( 8) amplitude = -0.5951 alpha
Excited state 15: excitation energy (eV) = 5.8677
Total energy for state 15: -154.24881509 au
<S**2> : 1.0066
S( 1) --> V( 1) amplitude = 0.9905 alpha
Excited state 16: excitation energy (eV) = 6.0187
Total energy for state 16: -154.24326403 au
<S**2> : 1.0109
D( 10) --> S( 1) amplitude = 0.4425
D( 13) --> S( 2) amplitude = -0.8827
Excited state 17: excitation energy (eV) = 6.0773
Total energy for state 17: -154.24110986 au
<S**2> : 1.0128
D( 11) --> S( 1) amplitude = -0.9942
Excited state 18: excitation energy (eV) = 6.0940
Total energy for state 18: -154.24049797 au
<S**2> : 1.0070
S( 1) --> V( 2) amplitude = 0.9601 alpha
S( 1) --> V( 7) amplitude = 0.1998 alpha
Excited state 19: excitation energy (eV) = 6.1065
Total energy for state 19: -154.24003905 au
<S**2> : 1.0062
S( 2) --> V( 10) amplitude = 0.9759 alpha
Excited state 20: excitation energy (eV) = 6.1939
Total energy for state 20: -154.23682615 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = -0.8731
S( 2) --> V( 9) amplitude = -0.4779 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 25.36s
System time 0.00s
Wall time 28.79s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.259 -10.258 -10.258 -10.258 -0.917 -0.716 -0.641 -0.542
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.540 -0.416 -0.415 -0.413 -0.338 -0.242 -0.163
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.004 0.014 0.016 0.037 0.039 0.058 0.073 0.076
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.077 0.092 0.092 0.098 0.110 0.120 0.122 0.123
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
0.142 0.159 0.162 0.186 0.203 0.209 0.245 0.249
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.281 0.283 0.302 0.303 0.323 0.324 0.354 0.355
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u
0.358 0.360 0.397 0.413 0.432 0.465 0.467 0.476
11 Ag 3 B3g 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
0.491 0.492 0.492 0.508 0.521 0.538 0.560 0.561
11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.613 0.614 0.623 0.625 0.628 0.689 0.710 0.721
14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
0.723 0.743 0.806 0.818 0.852 0.863 0.879 0.915
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.929 0.978 0.981 1.090 1.128 1.149 1.182 1.203
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.256 1.296 1.307 1.351 1.377 1.384 1.425 1.464
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.474 1.492 1.527 1.571 1.576 1.588 1.605 1.644
7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g
1.675 1.717 1.775 1.868 1.878 1.910 1.934 1.963
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
1.965 1.992 2.082 2.098 2.201 2.345 2.411 2.435
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.444 2.457 2.457 2.605 2.708 3.171 3.270 3.336
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.114
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.251 -10.251 -10.250 -10.250 -0.892 -0.686 -0.616 -0.533
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.524 -0.408 -0.402 -0.333 -0.329
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.103 -0.035 0.010 0.019 0.022 0.040 0.072 0.080
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.083 0.085 0.097 0.097 0.107 0.114 0.120 0.123
5 B3u 7 Ag 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
0.127 0.128 0.165 0.172 0.176 0.197 0.214 0.216
6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.258 0.261 0.291 0.293 0.308 0.311 0.328 0.328
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag
0.363 0.369 0.372 0.380 0.403 0.430 0.440 0.473
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
0.477 0.486 0.503 0.511 0.513 0.516 0.535 0.556
10 B2u 11 B3u 11 B2u 13 Ag 4 B2g 4 B3g 12 B3u 10 B1g
0.575 0.575 0.616 0.622 0.630 0.634 0.660 0.713
12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g
0.724 0.731 0.745 0.766 0.809 0.828 0.885 0.887
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
0.893 0.922 0.941 0.986 0.993 1.098 1.133 1.164
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.211 1.234 1.279 1.304 1.313 1.363 1.389 1.396
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u
1.443 1.471 1.501 1.513 1.552 1.589 1.601 1.617
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.633 1.671 1.694 1.719 1.787 1.875 1.885 1.921
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.941 1.991 2.006 2.011 2.088 2.121 2.214 2.348
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.437 2.441 2.450 2.460 2.473 2.618 2.714 3.187
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.289 3.351 4.131
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.331857 0.563805
2 C 0.331857 0.563805
3 C 0.331857 0.563805
4 C 0.331857 0.563805
5 H -0.331857 -0.063805
6 H -0.331857 -0.063805
7 H -0.331857 -0.063805
8 H -0.331857 -0.063805
--------------------------------------------------------
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 -20.8007 XY 0.0000 YY -22.6799
XZ -0.0000 YZ 0.0000 ZZ -27.3112
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 -135.5770 XXXY -0.0000 XXYY -32.7011
XYYY -0.0000 YYYY -118.0853 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -32.6014 XYZZ -0.0000 YYZZ -29.9523
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2483
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:06:372021WedJan2711:06:372021\0\\#,ProcedureUnspecified,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\\\@
Total job time: 42.19s(wall), 37.48s(cpu)
Wed Jan 27 11:06:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/pbe0/AVQZ/CBD_sf_td_pbe0_avqz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-PBE0
$end
$molecule
0 3
C -1.47868321 -1.27004715 0.00000000
C 1.47868321 -1.27004715 0.00000000
C -1.47868321 1.27004715 0.00000000
C 1.47868321 1.27004715 0.00000000
H -2.91448237 -2.70994518 -0.00000000
H 2.91448237 -2.70994518 0.00000000
H -2.91448237 2.70994518 0.00000000
H 2.91448237 2.70994518 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = PBE0
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

31
SF-TDDFT/pbe0/AVTZ/CBD_sf_td_pbe0_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-PBE0
$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 = PBE0
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

553
SF-TDDFT/pbe0/AVTZ/CBD_sf_td_pbe0_avtz.log Normal file
View File

@ -0,0 +1,553 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_pbe0_avtz.inp
qchem AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
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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 Wed Jan 27 11:12:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem42181//
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-PBE0
$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 = PBE0
BASIS = aug-cc-pVTZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
CIS_SINGLETS = TRUE
CIS_TRIPLETS = 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 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)
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-12 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
-----------------------------------------------------------------------
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
-----------------------------------------------------------------------
Exchange: 0.2500 Hartree-Fock + 0.7500 PBE
Correlation: 1.0000 PBE
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.3663254053 1.20e-02
2 -154.4367844899 1.24e-03
3 -154.4264982007 1.35e-03
4 -154.4999619027 7.77e-05
5 -154.5001884217 1.87e-05
6 -154.5002028481 3.21e-06
7 -154.5002037957 9.55e-07
8 -154.5002038651 2.66e-07
9 -154.5002038722 3.99e-08
10 -154.5002038508 4.03e-09
11 -154.5002038797 2.37e-09
12 -154.5002039079 2.65e-09
13 -154.5002038766 1.40e-09
14 -154.5002038684 7.18e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 124.88s wall 125.00s
<S^2> = 2.006123441
SCF energy in the final basis set = -154.5002038684
Total energy in the final basis set = -154.5002038684
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 20 0.004325 0.000365
2 0 20 0.000572 0.000158
3 2 18 0.000139 0.000074
4 14 6 0.000105 0.000064
5 17 3 0.000240 0.000121
6 18 2 0.000121 0.000087
7 18 2 0.000021 0.000013
8 19 1 0.000007 0.000001
9 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5966
Total energy for state 1: -154.52212826 au
<S**2> : 0.0126
S( 2) --> S( 1) amplitude = 0.9942 alpha
Excited state 2: excitation energy (eV) = 1.0852
Total energy for state 2: -154.46032321 au
<S**2> : 2.0013
S( 1) --> S( 1) amplitude = 0.6597 alpha
S( 2) --> S( 2) amplitude = 0.7457 alpha
Excited state 3: excitation energy (eV) = 1.6994
Total energy for state 3: -154.43775198 au
<S**2> : 0.0209
S( 1) --> S( 1) amplitude = 0.7488 alpha
S( 2) --> S( 2) amplitude = -0.6603 alpha
Excited state 4: excitation energy (eV) = 3.4848
Total energy for state 4: -154.37213955 au
<S**2> : 0.0191
S( 1) --> S( 2) amplitude = 0.9898 alpha
Excited state 5: excitation energy (eV) = 3.7149
Total energy for state 5: -154.36368291 au
<S**2> : 1.0065
S( 2) --> V( 1) amplitude = 0.9926 alpha
Excited state 6: excitation energy (eV) = 3.9619
Total energy for state 6: -154.35460839 au
<S**2> : 1.0066
S( 2) --> V( 2) amplitude = 0.9667 alpha
S( 2) --> V( 7) amplitude = -0.2115 alpha
Excited state 7: excitation energy (eV) = 4.1067
Total energy for state 7: -154.34928359 au
<S**2> : 1.0066
S( 2) --> V( 3) amplitude = 0.9867 alpha
Excited state 8: excitation energy (eV) = 4.1623
Total energy for state 8: -154.34724362 au
<S**2> : 1.0107
D( 13) --> S( 1) amplitude = 0.9898
Excited state 9: excitation energy (eV) = 4.6596
Total energy for state 9: -154.32896620 au
<S**2> : 1.0065
S( 2) --> V( 4) amplitude = 0.9829 alpha
S( 2) --> V( 12) amplitude = -0.1720 alpha
Excited state 10: excitation energy (eV) = 4.9437
Total energy for state 10: -154.31852585 au
<S**2> : 1.0060
S( 2) --> V( 5) amplitude = 0.9986 alpha
Excited state 11: excitation energy (eV) = 5.1397
Total energy for state 11: -154.31132237 au
<S**2> : 1.0064
D( 12) --> S( 1) amplitude = 0.4438
S( 2) --> V( 11) amplitude = 0.8150 alpha
S( 2) --> V( 19) amplitude = -0.3632 alpha
Excited state 12: excitation energy (eV) = 5.2001
Total energy for state 12: -154.30910321 au
<S**2> : 1.0064
S( 2) --> V( 6) amplitude = 0.5329 alpha
S( 2) --> V( 8) amplitude = 0.8323 alpha
Excited state 13: excitation energy (eV) = 5.3035
Total energy for state 13: -154.30530565 au
<S**2> : 1.0068
S( 2) --> V( 2) amplitude = 0.2165 alpha
S( 2) --> V( 7) amplitude = 0.9208 alpha
S( 2) --> V( 18) amplitude = 0.2881 alpha
Excited state 14: excitation energy (eV) = 5.3636
Total energy for state 14: -154.30309349 au
<S**2> : 1.0066
S( 2) --> V( 6) amplitude = 0.8421 alpha
S( 2) --> V( 8) amplitude = -0.5344 alpha
Excited state 15: excitation energy (eV) = 5.8209
Total energy for state 15: -154.28629133 au
<S**2> : 1.0067
S( 2) --> V( 3) amplitude = 0.1522 alpha
S( 2) --> V( 9) amplitude = 0.9815 alpha
Excited state 16: excitation energy (eV) = 5.8534
Total energy for state 16: -154.28509665 au
<S**2> : 1.0073
S( 1) --> V( 1) amplitude = 0.9800 alpha
Excited state 17: excitation energy (eV) = 5.9158
Total energy for state 17: -154.28280125 au
<S**2> : 1.0045
S( 2) --> V( 10) amplitude = 0.9972 alpha
Excited state 18: excitation energy (eV) = 6.0114
Total energy for state 18: -154.27928791 au
<S**2> : 1.0119
D( 10) --> S( 1) amplitude = -0.4323
D( 13) --> S( 2) amplitude = 0.8908
Excited state 19: excitation energy (eV) = 6.0695
Total energy for state 19: -154.27715272 au
<S**2> : 1.0135
D( 11) --> S( 1) amplitude = -0.9867
Excited state 20: excitation energy (eV) = 6.0881
Total energy for state 20: -154.27646888 au
<S**2> : 1.0047
S( 2) --> V( 13) amplitude = 0.9944 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 494.16s
System time 0.00s
Wall time 504.41s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.251 -10.251 -10.250 -10.250 -0.914 -0.714 -0.640 -0.541
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.002 0.012 0.014 0.033 0.038 0.047 0.063 0.066
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
0.068 0.077 0.078 0.080 0.092 0.096 0.103 0.106
5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.119 0.137 0.144 0.162 0.173 0.176 0.202 0.205
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.211 0.230 0.246 0.248 0.260 0.261 0.262 0.264
3 B1u 10 Ag 9 B3u 7 B1g 4 B1u 9 B2u 3 B2g 11 Ag
0.269 0.270 0.299 0.314 0.319 0.320 0.323 0.356
8 B1g 3 B3g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 13 Ag
0.362 0.376 0.379 0.388 0.393 0.393 0.412 0.420
10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag
0.422 0.427 0.435 0.437 0.448 0.482 0.483 0.492
10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
0.499 0.524 0.546 0.569 0.580 0.605 0.626 0.636
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
0.639 0.641 0.645 0.645 0.675 0.712 0.722 0.731
15 B2u 15 B3u 14 B1g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.755 0.759 0.769 0.807 0.809 0.810 0.813 0.828
8 B1u 15 B1g 16 B2u 7 B3g 18 Ag 7 B2g 17 B3u 17 B2u
0.830 0.833 0.873 0.880 0.881 0.897 0.915 0.923
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.937 0.968 0.968 0.971 0.982 0.996 1.018 1.038
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
1.043 1.054 1.061 1.061 1.070 1.102 1.107 1.111
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.134 1.156 1.184 1.200 1.217 1.242 1.256 1.265
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.271 1.294 1.319 1.361 1.377 1.379 1.380 1.403
9 Au 22 B2u 23 B2u 25 Ag 12 B1u 10 Au 23 B3u 11 B3g
1.413 1.494 1.514 1.514 1.540 1.548 1.601 1.610
11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B2u
1.616 1.625 1.652 1.680 1.684 1.684 1.727 1.745
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
1.753 1.767 1.787 1.798 1.822 1.862 1.886 1.890
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.902 1.948 1.955 2.025 2.031 2.055 2.114 2.141
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.143 2.184 2.207 2.218 2.368 2.455 2.487 2.610
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.689 2.710 2.749 2.762 2.824 2.841 2.867 2.887
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
2.909 2.911 2.936 2.997 3.017 3.019 3.037 3.128
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.153 3.186 3.199 3.211 3.230 3.233 3.262 3.262
32 B2u 19 B1u 35 Ag 16 B3g 17 B3g 31 B1g 33 B3u 36 Ag
3.291 3.303 3.333 3.382 3.428 3.448 3.472 3.475
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
3.479 3.533 3.553 3.565 3.585 3.620 3.650 3.664
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.710 3.728 3.743 3.744 3.769 3.778 3.846 3.849
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u
3.865 3.884 3.902 3.948 3.999 4.002 4.034 4.053
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.134 4.174 4.248 4.262 4.276 4.287 4.300 4.308
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.346 4.467 4.531 4.561 4.598 4.709 4.722 4.733
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.744 4.746 4.823 4.840 4.853 4.926 5.040 5.133
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.149 5.199 5.333 5.348 5.377 5.395 5.479 5.678
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.737 5.742 5.833 6.030 6.058 6.384 6.584 6.597
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.294 14.117 16.313 16.732 16.765
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.243 -10.243 -10.242 -10.242 -0.890 -0.685 -0.615 -0.533
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.523 -0.409 -0.403 -0.333 -0.329
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.103 -0.035 0.008 0.017 0.019 0.036 0.060 0.069
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.074 0.074 0.082 0.090 0.092 0.096 0.098 0.101
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 8 Ag
0.106 0.110 0.147 0.149 0.150 0.172 0.183 0.185
6 B3u 6 B2u 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u
0.211 0.214 0.219 0.234 0.251 0.258 0.265 0.272
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 11 Ag
0.273 0.275 0.277 0.281 0.307 0.326 0.330 0.336
3 B2g 8 B1g 4 B1u 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g
0.340 0.359 0.367 0.379 0.390 0.401 0.410 0.411
3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u
0.420 0.424 0.431 0.439 0.443 0.443 0.466 0.490
12 B2u 14 Ag 10 B1g 4 Au 13 B3u 13 B2u 6 B1u 5 Au
0.499 0.506 0.513 0.528 0.550 0.576 0.585 0.609
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.631 0.645 0.647 0.655 0.656 0.670 0.685 0.717
16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
0.743 0.756 0.769 0.775 0.776 0.817 0.819 0.820
6 Au 7 B1u 15 B1g 8 B1u 16 B2u 7 B3g 18 Ag 17 B3u
0.820 0.834 0.840 0.843 0.884 0.893 0.898 0.912
7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
0.933 0.938 0.949 0.972 0.981 0.982 0.990 1.014
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
1.024 1.041 1.048 1.065 1.068 1.080 1.088 1.114
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
1.121 1.124 1.140 1.161 1.204 1.206 1.222 1.252
10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u
1.264 1.274 1.287 1.302 1.327 1.370 1.388 1.391
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u
1.394 1.435 1.443 1.501 1.525 1.533 1.554 1.564
10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.624 1.628 1.635 1.645 1.657 1.697 1.704 1.710
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.740 1.749 1.775 1.789 1.794 1.816 1.831 1.878
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.902 1.905 1.919 1.956 1.977 2.033 2.049 2.063
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.137 2.150 2.175 2.186 2.220 2.228 2.394 2.489
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.501 2.618 2.697 2.728 2.761 2.802 2.841 2.865
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.908 2.912 2.918 2.930 2.976 3.019 3.026 3.040
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.054 3.155 3.168 3.203 3.216 3.233 3.243 3.256
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.271 3.282 3.319 3.326 3.357 3.404 3.443 3.458
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.489 3.491 3.500 3.555 3.579 3.588 3.616 3.635
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.663 3.675 3.725 3.750 3.754 3.766 3.789 3.812
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.851 3.855 3.891 3.905 3.905 3.953 4.014 4.032
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
4.058 4.064 4.152 4.180 4.262 4.272 4.285 4.312
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
4.317 4.318 4.353 4.474 4.537 4.581 4.604 4.713
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.729 4.745 4.746 4.761 4.825 4.841 4.876 4.931
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.044 5.137 5.165 5.214 5.343 5.353 5.379 5.399
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.484 5.680 5.744 5.745 5.852 6.034 6.060 6.388
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.587 6.602 7.299 14.129 16.322 16.742 16.777
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.494535 0.516676
2 C -0.494535 0.516676
3 C -0.494535 0.516676
4 C -0.494535 0.516676
5 H 0.494535 -0.016676
6 H 0.494535 -0.016676
7 H 0.494535 -0.016676
8 H 0.494535 -0.016676
--------------------------------------------------------
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 -20.7700 XY -0.0000 YY -22.6185
XZ 0.0000 YZ -0.0000 ZZ -27.2387
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 -134.7099 XXXY -0.0000 XXYY -32.7379
XYYY 0.0000 YYYY -117.0027 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -32.6688 XYZZ -0.0000 YYZZ -29.9416
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.7009
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:23:032021WedJan2711:23:032021\0\\#,ProcedureUnspecified,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\\\@
Total job time: 630.55s(wall), 619.63s(cpu)
Wed Jan 27 11:23:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

11
SF-TDDFT/pbe0/q_chem Executable file
View File

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_pbe0_avqz.inp AVQZ/CBD_sf_td_pbe0_avqz.log