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32
SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.inp Normal file
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@ -0,0 +1,32 @@
$comment
SF-CIS
$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 = HF
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

497
SF-CIS/6-31+G_d/CBD_sf_cis_6_31G_d.log Normal file
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Running Job 1 of 1 6-31+G_d/CBD_sf_cis_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_cis_6_31G_d.inp_46129.0 /mnt/beegfs/tmpdir/qchem46129/
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 Mon Jan 25 15:54:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46129//
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-CIS
$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 = HF
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
-----------------------------------------------------------------------
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 -153.5721137866 2.95e-03
3 -153.6143304812 7.64e-04
4 -153.6178219347 1.27e-04
5 -153.6179419896 6.30e-05
6 -153.6179732664 2.95e-05
7 -153.6179831397 9.71e-06
8 -153.6179843431 1.88e-06
9 -153.6179843879 4.04e-07
10 -153.6179843899 1.05e-07
11 -153.6179843903 2.38e-08
12 -153.6179843900 3.09e-09
13 -153.6179843903 5.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.88s wall 1.00s
<S^2> = 2.015991460
SCF energy in the final basis set = -153.6179843903
Total energy in the final basis set = -153.6179843903
Spin-flip UCIS 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 0.027268 0.002932
2 0 20 0.013399 0.002469
3 0 20 0.005837 0.001243
4 0 20 0.006186 0.002194
5 0 20 0.003070 0.001269
6 5 15 0.002832 0.001187
7 9 11 0.000976 0.000485
8 12 8 0.000336 0.000188
9 18 2 0.000073 0.000046
10 18 2 0.000020 0.000009
11 19 1 0.000009 0.000001
12 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3467
Total energy for state 1: -153.66747429 au
<S**2> : 0.0812
S( 1) --> V( 3) amplitude = 0.2192 alpha
S( 1) --> V( 13) amplitude = 0.1821 alpha
S( 2) --> S( 1) amplitude = 0.8847 alpha
S( 2) --> V( 11) amplitude = -0.3147 alpha
Excited state 2: excitation energy (eV) = 0.1678
Total energy for state 2: -153.61181764 au
<S**2> : 2.0446
S( 1) --> S( 1) amplitude = 0.6465 alpha
S( 1) --> V( 11) amplitude = -0.2537 alpha
S( 2) --> V( 3) amplitude = 0.5972 alpha
S( 2) --> V( 13) amplitude = 0.3853 alpha
Excited state 3: excitation energy (eV) = 2.5077
Total energy for state 3: -153.52582761 au
<S**2> : 0.0449
S( 1) --> S( 1) amplitude = 0.6729 alpha
S( 1) --> V( 11) amplitude = -0.2168 alpha
S( 2) --> V( 3) amplitude = -0.6496 alpha
S( 2) --> V( 13) amplitude = -0.2724 alpha
Excited state 4: excitation energy (eV) = 4.0323
Total energy for state 4: -153.46979973 au
<S**2> : 0.0915
S( 1) --> V( 3) amplitude = 0.8012 alpha
S( 1) --> V( 13) amplitude = 0.4640 alpha
S( 2) --> S( 1) amplitude = -0.3382 alpha
Excited state 5: excitation energy (eV) = 4.4527
Total energy for state 5: -153.45435078 au
<S**2> : 1.0238
S( 2) --> V( 2) amplitude = 0.9396 alpha
S( 2) --> V( 10) amplitude = -0.2804 alpha
Excited state 6: excitation energy (eV) = 4.4566
Total energy for state 6: -153.45420871 au
<S**2> : 1.0272
D( 13) --> S( 1) amplitude = 0.2064
S( 2) --> S( 2) amplitude = 0.8721 alpha
S( 2) --> V( 7) amplitude = -0.2030 alpha
S( 2) --> V( 14) amplitude = -0.1637 alpha
S( 2) --> V( 17) amplitude = 0.3222 alpha
Excited state 7: excitation energy (eV) = 4.6776
Total energy for state 7: -153.44608687 au
<S**2> : 1.0249
S( 2) --> V( 1) amplitude = 0.9626 alpha
S( 2) --> V( 15) amplitude = -0.1813 alpha
Excited state 8: excitation energy (eV) = 4.8750
Total energy for state 8: -153.43882998 au
<S**2> : 1.0240
D( 11) --> S( 1) amplitude = 0.5784
D( 11) --> V( 11) amplitude = -0.2431
S( 1) --> V( 5) amplitude = 0.1653 alpha
S( 2) --> V( 9) amplitude = 0.4791 alpha
S( 2) --> V( 19) amplitude = -0.5689 alpha
Excited state 9: excitation energy (eV) = 5.1448
Total energy for state 9: -153.42891797 au
<S**2> : 1.0193
S( 2) --> V( 5) amplitude = 0.9730 alpha
Excited state 10: excitation energy (eV) = 5.1797
Total energy for state 10: -153.42763246 au
<S**2> : 1.0429
D( 13) --> S( 1) amplitude = 0.8696
D( 13) --> V( 11) amplitude = -0.3017
S( 2) --> S( 2) amplitude = -0.2941 alpha
Excited state 11: excitation energy (eV) = 5.4655
Total energy for state 11: -153.41713087 au
<S**2> : 1.0278
S( 1) --> V( 2) amplitude = 0.1697 alpha
S( 2) --> V( 4) amplitude = 0.9390 alpha
S( 2) --> V( 16) amplitude = 0.1961 alpha
S( 2) --> V( 20) amplitude = -0.1600 alpha
Excited state 12: excitation energy (eV) = 5.4926
Total energy for state 12: -153.41613479 au
<S**2> : 1.0217
S( 2) --> V( 2) amplitude = 0.2635 alpha
S( 2) --> V( 10) amplitude = 0.9368 alpha
Excited state 13: excitation energy (eV) = 5.8971
Total energy for state 13: -153.40126999 au
<S**2> : 1.0212
S( 2) --> V( 6) amplitude = 0.9843 alpha
Excited state 14: excitation energy (eV) = 6.2785
Total energy for state 14: -153.38725375 au
<S**2> : 1.0262
D( 13) --> S( 1) amplitude = 0.2120
S( 2) --> S( 2) amplitude = 0.2897 alpha
S( 2) --> V( 7) amplitude = 0.7769 alpha
S( 2) --> V( 17) amplitude = -0.4323 alpha
S( 2) --> V( 22) amplitude = 0.1843 alpha
Excited state 15: excitation energy (eV) = 6.6956
Total energy for state 15: -153.37192564 au
<S**2> : 0.9976
S( 1) --> V( 3) amplitude = 0.1762 alpha
S( 2) --> S( 1) amplitude = 0.3031 alpha
S( 2) --> V( 11) amplitude = 0.9315 alpha
Excited state 16: excitation energy (eV) = 6.7680
Total energy for state 16: -153.36926393 au
<S**2> : 1.0689
D( 12) --> S( 1) amplitude = 0.8981
D( 12) --> V( 11) amplitude = -0.3365
D( 13) --> V( 19) amplitude = -0.1762
Excited state 17: excitation energy (eV) = 6.9243
Total energy for state 17: -153.36351962 au
<S**2> : 1.0132
S( 2) --> V( 3) amplitude = -0.4656 alpha
S( 2) --> V( 13) amplitude = 0.8590 alpha
Excited state 18: excitation energy (eV) = 6.9438
Total energy for state 18: -153.36280288 au
<S**2> : 1.0326
S( 1) --> S( 2) amplitude = 0.6688 alpha
S( 1) --> V( 7) amplitude = -0.1562 alpha
S( 1) --> V( 17) amplitude = 0.1843 alpha
S( 2) --> V( 8) amplitude = -0.6587 alpha
Excited state 19: excitation energy (eV) = 7.0145
Total energy for state 19: -153.36020695 au
<S**2> : 1.0331
D( 10) --> S( 1) amplitude = -0.4670
D( 10) --> V( 11) amplitude = 0.1713
D( 13) --> V( 3) amplitude = 0.6932
D( 13) --> V( 13) amplitude = 0.4192
S( 1) --> S( 2) amplitude = 0.1552 alpha
S( 2) --> V( 8) amplitude = 0.1589 alpha
Excited state 20: excitation energy (eV) = 7.1625
Total energy for state 20: -153.35476624 au
<S**2> : 1.0325
S( 1) --> V( 2) amplitude = 0.9061 alpha
S( 1) --> V( 10) amplitude = -0.2891 alpha
S( 2) --> V( 4) amplitude = -0.2015 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 5.80s
System time 0.00s
Wall time 11.08s
--------------------------------------------------------------
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\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\MonJan2515:54:282021MonJan2515:54:282021\0\\#,HF,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: 12.36s(wall), 6.78s(cpu)
Mon Jan 25 15:54:28 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-CIS/AVDZ/CBD_sf_cis_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$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 = HF
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

520
SF-CIS/AVDZ/CBD_sf_cis_avdz.log Normal file
View File

@ -0,0 +1,520 @@
Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp
qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/
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 Sat Jan 23 18:53:31 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21657//
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-CIS
$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 = HF
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
-----------------------------------------------------------------------
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 -155.1272444610 2.75e-02
2 -153.5858978634 1.86e-03
3 -153.6286839832 4.87e-04
4 -153.6322968723 1.29e-04
5 -153.6324879949 4.28e-05
6 -153.6325264889 1.94e-05
7 -153.6325378066 6.36e-06
8 -153.6325391740 1.13e-06
9 -153.6325392124 2.55e-07
10 -153.6325392141 6.10e-08
11 -153.6325392203 1.46e-08
12 -153.6325392165 2.66e-09
13 -153.6325392186 5.60e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 5.56s wall 6.00s
<S^2> = 2.017753802
SCF energy in the final basis set = -153.6325392186
Total energy in the final basis set = -153.6325392186
Spin-flip UCIS 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 0.018273 0.002269
2 0 20 0.011401 0.001675
3 0 20 0.004792 0.001012
4 0 20 0.002257 0.000537
5 0 20 0.001794 0.000778
6 5 15 0.001700 0.001090
7 7 13 0.000734 0.000444
8 10 10 0.000240 0.000140
9 17 3 0.000078 0.000047
10 17 3 0.000025 0.000013
11 19 1 0.000010 0.000002
12 20 0 0.000008 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.3031
Total energy for state 1: -153.68042752 au
<S**2> : 0.0829
S( 1) --> V( 4) amplitude = -0.2069 alpha
S( 1) --> V( 17) amplitude = -0.1854 alpha
S( 2) --> V( 2) amplitude = 0.8823 alpha
S( 2) --> V( 12) amplitude = 0.3157 alpha
Excited state 2: excitation energy (eV) = 0.1842
Total energy for state 2: -153.62577160 au
<S**2> : 2.0497
S( 1) --> V( 2) amplitude = 0.6433 alpha
S( 1) --> V( 12) amplitude = 0.2514 alpha
S( 2) --> V( 4) amplitude = -0.5744 alpha
S( 2) --> V( 17) amplitude = -0.4124 alpha
Excited state 3: excitation energy (eV) = 2.4177
Total energy for state 3: -153.54369109 au
<S**2> : 0.0549
S( 1) --> V( 2) amplitude = 0.6695 alpha
S( 1) --> V( 12) amplitude = 0.2194 alpha
S( 2) --> V( 4) amplitude = 0.6261 alpha
S( 2) --> V( 17) amplitude = 0.3128 alpha
Excited state 4: excitation energy (eV) = 3.8600
Total energy for state 4: -153.49068554 au
<S**2> : 1.0225
S( 2) --> S( 1) amplitude = 0.9323 alpha
S( 2) --> V( 15) amplitude = 0.3327 alpha
Excited state 5: excitation energy (eV) = 4.0452
Total energy for state 5: -153.48388138 au
<S**2> : 0.0946
S( 1) --> V( 4) amplitude = -0.7718 alpha
S( 1) --> V( 17) amplitude = -0.5041 alpha
S( 2) --> V( 2) amplitude = -0.3356 alpha
Excited state 6: excitation energy (eV) = 4.2438
Total energy for state 6: -153.47658067 au
<S**2> : 1.0252
S( 2) --> S( 2) amplitude = 0.8414 alpha
S( 2) --> V( 7) amplitude = -0.3823 alpha
S( 2) --> V( 13) amplitude = 0.1986 alpha
S( 2) --> V( 20) amplitude = 0.2327 alpha
Excited state 7: excitation energy (eV) = 4.3408
Total energy for state 7: -153.47301633 au
<S**2> : 1.0242
S( 2) --> V( 1) amplitude = 0.9056 alpha
S( 2) --> V( 8) amplitude = -0.3366 alpha
S( 2) --> V( 14) amplitude = 0.1929 alpha
Excited state 8: excitation energy (eV) = 4.8231
Total energy for state 8: -153.45529267 au
<S**2> : 1.0250
D( 11) --> V( 2) amplitude = 0.5754
D( 11) --> V( 12) amplitude = 0.2367
S( 2) --> V( 10) amplitude = 0.4255 alpha
S( 2) --> V( 22) amplitude = -0.5856 alpha
S( 2) --> V( 37) amplitude = -0.1859 alpha
Excited state 9: excitation energy (eV) = 4.9648
Total energy for state 9: -153.45008800 au
<S**2> : 1.0215
S( 2) --> V( 6) amplitude = 0.9800 alpha
Excited state 10: excitation energy (eV) = 5.0202
Total energy for state 10: -153.44805098 au
<S**2> : 1.0477
D( 13) --> V( 2) amplitude = 0.8411
D( 13) --> V( 12) amplitude = 0.2966
S( 2) --> S( 2) amplitude = -0.2804 alpha
S( 2) --> V( 20) amplitude = 0.2179 alpha
Excited state 11: excitation energy (eV) = 5.1017
Total energy for state 11: -153.44505501 au
<S**2> : 1.0242
S( 2) --> V( 3) amplitude = 0.9072 alpha
S( 2) --> V( 11) amplitude = 0.3594 alpha
Excited state 12: excitation energy (eV) = 5.3000
Total energy for state 12: -153.43776800 au
<S**2> : 1.0234
S( 2) --> S( 1) amplitude = -0.1689 alpha
S( 2) --> V( 9) amplitude = 0.8948 alpha
S( 2) --> V( 15) amplitude = 0.2899 alpha
S( 2) --> V( 21) amplitude = -0.2006 alpha
Excited state 13: excitation energy (eV) = 5.7033
Total energy for state 13: -153.42294688 au
<S**2> : 1.0232
S( 2) --> V( 5) amplitude = 0.9813 alpha
Excited state 14: excitation energy (eV) = 5.7683
Total energy for state 14: -153.42055957 au
<S**2> : 1.0286
D( 13) --> V( 2) amplitude = 0.3331
S( 2) --> S( 2) amplitude = 0.3874 alpha
S( 2) --> V( 7) amplitude = 0.6627 alpha
S( 2) --> V( 20) amplitude = -0.4852 alpha
Excited state 15: excitation energy (eV) = 6.3775
Total energy for state 15: -153.39816880 au
<S**2> : 1.0235
S( 2) --> V( 1) amplitude = 0.3598 alpha
S( 2) --> V( 8) amplitude = 0.8873 alpha
S( 2) --> V( 19) amplitude = -0.1735 alpha
S( 2) --> V( 24) amplitude = -0.1868 alpha
Excited state 16: excitation energy (eV) = 6.4176
Total energy for state 16: -153.39669826 au
<S**2> : 0.9990
S( 1) --> V( 4) amplitude = 0.1657 alpha
S( 2) --> V( 2) amplitude = -0.3091 alpha
S( 2) --> V( 12) amplitude = 0.9281 alpha
Excited state 17: excitation energy (eV) = 6.5491
Total energy for state 17: -153.39186473 au
<S**2> : 1.0336
D( 12) --> V( 2) amplitude = -0.1822
S( 1) --> S( 1) amplitude = 0.8409 alpha
S( 1) --> V( 15) amplitude = 0.3188 alpha
S( 2) --> V( 3) amplitude = 0.2460 alpha
S( 2) --> V( 11) amplitude = -0.2109 alpha
Excited state 18: excitation energy (eV) = 6.5918
Total energy for state 18: -153.39029357 au
<S**2> : 1.0144
S( 2) --> V( 4) amplitude = 0.5206 alpha
S( 2) --> V( 17) amplitude = -0.8272 alpha
Excited state 19: excitation energy (eV) = 6.7253
Total energy for state 19: -153.38538733 au
<S**2> : 1.0711
D( 12) --> V( 2) amplitude = 0.8567
D( 12) --> V( 12) amplitude = 0.3248
D( 13) --> V( 22) amplitude = 0.1659
S( 1) --> S( 1) amplitude = 0.2467 alpha
Excited state 20: excitation energy (eV) = 6.8176
Total energy for state 20: -153.38199764 au
<S**2> : 1.0352
D( 10) --> V( 2) amplitude = -0.1607
D( 13) --> V( 4) amplitude = -0.2325
D( 13) --> V( 17) amplitude = -0.1563
S( 1) --> S( 2) amplitude = 0.7352 alpha
S( 1) --> V( 7) amplitude = -0.3988 alpha
S( 1) --> V( 13) amplitude = 0.1809 alpha
S( 1) --> V( 20) amplitude = 0.2131 alpha
S( 2) --> V( 14) amplitude = 0.2402 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 33.95s
System time 0.00s
Wall time 39.39s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.434
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.693 -0.556 -0.534 -0.453 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
3.601 3.663 4.444
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.205349 0.579517
2 C 0.205349 0.579517
3 C 0.205349 0.579517
4 C 0.205349 0.579517
5 H -0.205349 -0.079517
6 H -0.205349 -0.079517
7 H -0.205349 -0.079517
8 H -0.205349 -0.079517
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.7234 XY 0.0000 YY -22.7866
XZ 0.0000 YZ 0.0000 ZZ -28.1376
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ 0.0000 XYZ -0.0000
YYZ -0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -134.1328 XXXY 0.0000 XXYY -32.2292
XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
Total job time: 45.43s(wall), 39.64s(cpu)
Sat Jan 23 18:54:16 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-CIS/AVQZ/CBD_sf_cis_avqz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$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 = HF
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

763
SF-CIS/AVQZ/CBD_sf_cis_avqz.log Normal file
View File

@ -0,0 +1,763 @@
Running Job 1 of 1 AVQZ/CBD_sf_cis_6_31G_d.inp
qchem AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_6_31G_d.inp_22621.0 /mnt/beegfs/tmpdir/qchem22621/
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 Sat Jan 23 19:14:14 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem22621//
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-CIS
$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 = HF
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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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 -150.8548341102 7.43e-04
2 -152.0859868626 9.72e-04
3 -152.3243296108 2.94e-04
4 -152.3454819503 1.09e-04
5 -152.3507509608 4.48e-05
6 -152.3528158437 4.68e-05
7 -152.3512403585 3.71e-05
8 -152.3495755736 8.38e-06
9 -152.3496413102 4.59e-06
10 -152.3496666223 3.47e-06
11 -152.3496942174 2.35e-06
12 -152.3497114272 1.71e-06
13 -152.3497232879 1.12e-06
14 -152.3497303140 4.62e-07
15 -152.3497310785 3.05e-07
16 -152.3497313658 1.82e-07
17 -152.3497314970 4.90e-08
18 -152.3497315012 2.04e-08
19 -152.3497315018 8.42e-09
20 -152.3497315020 3.00e-09
21 -152.3497315020 1.22e-09
22 -152.3497315021 4.46e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1306.85s wall 1307.00s
<S^2> = 2.022295934
SCF energy in the final basis set = -152.3497315021
Total energy in the final basis set = -152.3497315021
Spin-flip UCIS 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 0.014009 0.000925
2 0 20 0.005628 0.000567
3 0 20 0.004619 0.001199
4 0 20 0.005086 0.000696
5 0 20 0.002954 0.000589
6 1 19 0.000634 0.000121
7 3 17 0.000149 0.000026
8 11 9 0.000031 0.000006
9 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.1729
Total energy for state 1: -152.39283584 au
<S**2> : 1.9433
S( 2) --> S( 1) amplitude = 0.9401 alpha
S( 2) --> V( 3) amplitude = -0.1590 alpha
Excited state 2: excitation energy (eV) = -0.0004
Total energy for state 2: -152.34974635 au
<S**2> : 0.3274
D( 12) --> V( 4) amplitude = -0.5246
D( 12) --> V( 18) amplitude = -0.1915
S( 1) --> V( 1) amplitude = 0.6801 alpha
S( 1) --> V( 17) amplitude = -0.2358 alpha
S( 2) --> S( 1) amplitude = 0.2257 alpha
Excited state 3: excitation energy (eV) = 0.0055
Total energy for state 3: -152.34952790 au
<S**2> : 1.9676
D( 9) --> V( 2) amplitude = 0.1763
D( 12) --> V( 1) amplitude = 0.6051
D( 12) --> V( 17) amplitude = -0.2180
S( 1) --> V( 4) amplitude = -0.6056 alpha
S( 1) --> V( 18) amplitude = -0.2168 alpha
Excited state 4: excitation energy (eV) = 0.0560
Total energy for state 4: -152.34767363 au
<S**2> : 1.9637
D( 9) --> V( 12) amplitude = 0.2055
D( 10) --> V( 13) amplitude = -0.2420
D( 11) --> V( 2) amplitude = -0.3862
D( 13) --> S( 1) amplitude = 0.2726
D( 13) --> V( 3) amplitude = 0.2946
D( 13) --> V( 9) amplitude = 0.2002
S( 2) --> S( 2) amplitude = 0.5752 alpha
Excited state 5: excitation energy (eV) = 0.1577
Total energy for state 5: -152.34393611 au
<S**2> : 1.9895
D( 9) --> V( 6) amplitude = -0.2137
D( 9) --> V( 13) amplitude = 0.2569
D( 10) --> S( 2) amplitude = -0.2702
D( 10) --> V( 12) amplitude = -0.2690
D( 11) --> S( 1) amplitude = 0.1991
D( 11) --> V( 3) amplitude = 0.3787
D( 11) --> V( 9) amplitude = 0.2451
D( 13) --> V( 2) amplitude = -0.5584
D( 13) --> V( 8) amplitude = -0.2090
Excited state 6: excitation energy (eV) = 0.2275
Total energy for state 6: -152.34137174 au
<S**2> : 1.0316
D( 12) --> V( 6) amplitude = 0.2207
D( 12) --> V( 10) amplitude = 0.4169
D( 12) --> V( 13) amplitude = 0.1645
S( 1) --> S( 2) amplitude = 0.7816 alpha
S( 1) --> V( 7) amplitude = 0.2391 alpha
S( 1) --> V( 16) amplitude = 0.1694 alpha
Excited state 7: excitation energy (eV) = 0.2562
Total energy for state 7: -152.34031736 au
<S**2> : 1.0271
S( 1) --> S( 1) amplitude = 0.9541 alpha
S( 2) --> V( 1) amplitude = -0.1988 alpha
Excited state 8: excitation energy (eV) = 0.4307
Total energy for state 8: -152.33390289 au
<S**2> : 1.8024
D( 9) --> V( 3) amplitude = 0.3207
D( 9) --> V( 9) amplitude = 0.2011
D( 10) --> V( 2) amplitude = 0.4282
D( 10) --> V( 8) amplitude = 0.1637
D( 11) --> V( 6) amplitude = -0.2633
D( 11) --> V( 13) amplitude = 0.2532
D( 12) --> V( 4) amplitude = 0.1865
D( 13) --> S( 2) amplitude = 0.4350
D( 13) --> V( 12) amplitude = 0.2942
S( 1) --> V( 1) amplitude = -0.2461 alpha
Excited state 9: excitation energy (eV) = 0.4493
Total energy for state 9: -152.33322109 au
<S**2> : 2.0068
D( 9) --> S( 2) amplitude = -0.2278
D( 9) --> V( 12) amplitude = -0.1577
D( 10) --> V( 6) amplitude = -0.1830
D( 11) --> V( 2) amplitude = 0.3313
D( 13) --> V( 3) amplitude = -0.2837
D( 13) --> V( 9) amplitude = -0.1795
S( 2) --> S( 2) amplitude = 0.6901 alpha
S( 2) --> V( 7) amplitude = 0.2094 alpha
Excited state 10: excitation energy (eV) = 0.4587
Total energy for state 10: -152.33287393 au
<S**2> : 1.0404
D( 12) --> S( 2) amplitude = 0.7116
D( 12) --> V( 7) amplitude = 0.2239
D( 12) --> V( 16) amplitude = 0.1610
S( 1) --> V( 6) amplitude = 0.2636 alpha
S( 1) --> V( 10) amplitude = 0.4949 alpha
S( 1) --> V( 13) amplitude = 0.1946 alpha
Excited state 11: excitation energy (eV) = 0.5396
Total energy for state 11: -152.32990164 au
<S**2> : 2.1050
D( 9) --> V( 2) amplitude = 0.4027
D( 9) --> V( 8) amplitude = 0.1545
D( 10) --> V( 3) amplitude = 0.3383
D( 10) --> V( 9) amplitude = 0.2136
D( 11) --> S( 2) amplitude = -0.3712
D( 11) --> V( 12) amplitude = -0.2752
D( 12) --> V( 1) amplitude = -0.2564
D( 13) --> V( 6) amplitude = 0.2856
D( 13) --> V( 13) amplitude = -0.2771
S( 1) --> V( 4) amplitude = 0.2568 alpha
Excited state 12: excitation energy (eV) = 0.9186
Total energy for state 12: -152.31597268 au
<S**2> : 1.0302
D( 12) --> S( 1) amplitude = 0.9504
S( 2) --> V( 4) amplitude = 0.1909 alpha
Excited state 13: excitation energy (eV) = 1.0498
Total energy for state 13: -152.31115200 au
<S**2> : 1.1380
D( 12) --> V( 11) amplitude = -0.5325
D( 12) --> V( 21) amplitude = 0.2312
S( 1) --> V( 5) amplitude = 0.6580 alpha
S( 1) --> V( 19) amplitude = -0.2953 alpha
S( 2) --> V( 10) amplitude = 0.2066 alpha
Excited state 14: excitation energy (eV) = 1.2162
Total energy for state 14: -152.30503746 au
<S**2> : 1.1779
D( 12) --> V( 5) amplitude = -0.5739
D( 12) --> V( 19) amplitude = 0.2622
D( 13) --> S( 1) amplitude = 0.3128
S( 1) --> V( 11) amplitude = 0.5969 alpha
S( 1) --> V( 21) amplitude = -0.2534 alpha
S( 2) --> S( 2) amplitude = 0.1582 alpha
Excited state 15: excitation energy (eV) = 1.3231
Total energy for state 15: -152.30110824 au
<S**2> : 1.0586
S( 1) --> S( 1) amplitude = 0.2133 alpha
S( 2) --> V( 1) amplitude = 0.9342 alpha
S( 2) --> V( 17) amplitude = -0.2345 alpha
Excited state 16: excitation energy (eV) = 1.4622
Total energy for state 16: -152.29599652 au
<S**2> : 1.9300
D( 9) --> S( 2) amplitude = -0.3227
D( 10) --> V( 6) amplitude = -0.1619
D( 10) --> V( 10) amplitude = -0.2629
D( 12) --> V( 5) amplitude = 0.1827
D( 13) --> S( 1) amplitude = 0.7449
D( 13) --> V( 3) amplitude = -0.2062
S( 1) --> V( 11) amplitude = -0.1914 alpha
S( 2) --> S( 2) amplitude = -0.2340 alpha
Excited state 17: excitation energy (eV) = 1.6712
Total energy for state 17: -152.28831443 au
<S**2> : 1.3085
D( 9) --> V( 11) amplitude = -0.3069
D( 10) --> V( 5) amplitude = 0.3475
D( 10) --> V( 19) amplitude = -0.1501
D( 11) --> V( 4) amplitude = 0.4701
D( 11) --> V( 18) amplitude = 0.1528
D( 13) --> V( 1) amplitude = 0.6202
D( 13) --> V( 17) amplitude = -0.1898
Excited state 18: excitation energy (eV) = 1.6958
Total energy for state 18: -152.28741179 au
<S**2> : 1.3392
D( 9) --> V( 5) amplitude = 0.3194
D( 10) --> V( 11) amplitude = -0.3134
D( 11) --> V( 1) amplitude = -0.5466
D( 11) --> V( 17) amplitude = 0.1766
D( 13) --> V( 4) amplitude = -0.5289
D( 13) --> V( 18) amplitude = -0.1661
S( 2) --> V( 5) amplitude = 0.2296 alpha
Excited state 19: excitation energy (eV) = 1.7181
Total energy for state 19: -152.28659290 au
<S**2> : 1.9885
D( 9) --> V( 10) amplitude = 0.2652
D( 10) --> S( 2) amplitude = 0.3313
D( 11) --> S( 1) amplitude = 0.7592
D( 11) --> V( 3) amplitude = -0.1615
S( 2) --> V( 6) amplitude = 0.1912 alpha
S( 2) --> V( 10) amplitude = 0.2517 alpha
Excited state 20: excitation energy (eV) = 1.8634
Total energy for state 20: -152.28125216 au
<S**2> : 2.0104
D( 10) --> S( 1) amplitude = 0.6854
D( 11) --> S( 2) amplitude = 0.4298
D( 11) --> V( 7) amplitude = 0.1892
D( 13) --> V( 6) amplitude = -0.1582
D( 13) --> V( 10) amplitude = -0.3813
D( 13) --> V( 13) amplitude = -0.2231
---------------------------------------------------
SETman timing summary (seconds)
CPU time 6815.17s
System time 0.00s
Wall time 6832.40s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.483 -11.483 -11.483 -11.483 -0.859 -0.833 -0.792 -0.764
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.428 -0.407 -0.379 -0.354 -0.349 -0.331 -0.292
3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag
-- Virtual --
-0.115 -0.096 -0.084 -0.046 -0.023 0.017 0.034 0.037
1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g
0.044 0.048 0.053 0.061 0.078 0.081 0.093 0.096
6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 7 B2u
0.097 0.097 0.098 0.113 0.116 0.135 0.147 0.152
2 B3g 2 B2g 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.154 0.161 0.197 0.199 0.205 0.229 0.229 0.233
8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 4 B1u 3 B3g 3 B2g
0.236 0.241 0.243 0.244 0.271 0.276 0.278 0.280
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g 11 B3u 11 Ag
0.282 0.292 0.292 0.293 0.296 0.297 0.308 0.309
3 Au 12 Ag 4 B3g 12 B2u 5 B1u 4 B2g 11 B1g 12 B3u
0.330 0.347 0.380 0.390 0.393 0.393 0.393 0.394
13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B2g 13 B2u 13 B3u
0.395 0.415 0.417 0.424 0.452 0.460 0.467 0.471
5 B3g 6 B1u 13 B1g 14 B3u 6 B2g 15 Ag 6 B3g 14 B2u
0.485 0.530 0.533 0.540 0.554 0.568 0.605 0.608
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u
0.611 0.619 0.630 0.631 0.636 0.647 0.649 0.665
16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u 17 B3u 19 Ag
0.667 0.677 0.678 0.683 0.686 0.691 0.693 0.704
18 B2u 19 B2u 18 B3u 7 B2g 7 B3g 9 B1u 17 B1g 20 Ag
0.704 0.712 0.713 0.731 0.732 0.755 0.756 0.762
19 B3u 10 B1u 21 Ag 8 B2g 8 B3g 22 Ag 7 Au 9 B2g
0.768 0.770 0.783 0.787 0.788 0.793 0.796 0.799
9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u
0.801 0.802 0.813 0.817 0.832 0.836 0.839 0.847
10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g
0.849 0.872 0.872 0.875 0.882 0.885 0.894 0.902
22 B3u 23 B3u 20 B1g 21 B1g 22 B2u 11 B2g 25 Ag 11 B3g
0.903 0.921 0.928 0.934 0.944 0.955 0.961 0.971
23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u
0.974 0.980 1.023 1.028 1.032 1.057 1.060 1.061
25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u
1.108 1.110 1.120 1.123 1.127 1.151 1.177 1.197
28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g
1.216 1.258 1.282 1.283 1.294 1.304 1.337 1.340
26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g
1.397 1.428 1.433 1.462 1.469 1.480 1.485 1.500
30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u
1.521 1.541 1.542 1.543 1.580 1.585 1.586 1.588
15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u
1.595 1.601 1.621 1.648 1.649 1.661 1.670 1.677
16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u
1.705 1.716 1.742 1.760 1.771 1.777 1.810 1.816
32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g
1.840 1.840 1.870 1.897 1.903 1.944 1.946 1.964
35 Ag 34 B3u 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u
1.971 1.972 1.977 1.979 1.983 1.998 2.006 2.008
18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag
2.020 2.026 2.030 2.041 2.042 2.049 2.054 2.067
36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u
2.083 2.097 2.099 2.104 2.107 2.117 2.129 2.154
39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u
2.164 2.166 2.187 2.201 2.202 2.218 2.237 2.240
20 B2g 41 Ag 21 B2g 20 B3g 42 Ag 19 Au 39 B3u 21 B3g
2.244 2.248 2.251 2.262 2.263 2.279 2.287 2.293
20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag
2.297 2.309 2.311 2.312 2.316 2.317 2.326 2.342
24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u
2.348 2.351 2.354 2.361 2.362 2.379 2.380 2.390
25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g
2.405 2.406 2.408 2.424 2.432 2.435 2.443 2.459
43 B2u 44 B3u 46 Ag 41 B1g 22 Au 24 B3g 26 B1u 25 B2g
2.465 2.475 2.476 2.477 2.484 2.498 2.507 2.515
47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g
2.519 2.526 2.535 2.537 2.543 2.572 2.582 2.584
43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u
2.612 2.613 2.615 2.623 2.631 2.638 2.645 2.659
26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u
2.664 2.703 2.709 2.719 2.723 2.733 2.772 2.818
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 29 B2g
2.827 2.836 2.841 2.845 2.877 2.892 2.892 2.923
50 Ag 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 28 Au
2.926 2.929 2.963 3.036 3.038 3.075 3.097 3.108
49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag
3.147 3.150 3.167 3.170 3.192 3.260 3.261 3.267
50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 30 B3g
3.270 3.296 3.305 3.334 3.360 3.402 3.521 3.523
52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.623 3.665 3.692 3.723 3.963 5.719 5.745 5.755
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.796 5.824 5.847 5.856 5.868 5.887 5.907 5.910
56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u
5.923 5.944 5.957 5.981 5.987 5.987 5.989 5.993
32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B3u 56 B1g 58 B2u
6.007 6.016 6.025 6.052 6.053 6.057 6.063 6.090
32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g 35 B1u 33 Au
6.095 6.104 6.108 6.114 6.118 6.128 6.135 6.144
58 B1g 34 B3g 60 Ag 34 B2g 60 B3u 59 B2u 61 Ag 35 B2g
6.152 6.173 6.177 6.204 6.212 6.223 6.265 6.302
59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u
6.307 6.325 6.355 6.371 6.381 6.383 6.393 6.404
36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u
6.417 6.426 6.430 6.443 6.445 6.457 6.458 6.467
38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au
6.472 6.474 6.489 6.490 6.491 6.519 6.521 6.522
62 B1g 38 B2g 39 B1u 64 B3u 65 Ag 38 B3g 39 B2g 66 Ag
6.525 6.529 6.537 6.544 6.557 6.567 6.568 6.573
37 Au 38 Au 63 B1g 40 B1u 64 B2u 65 B3u 65 B2u 67 Ag
6.574 6.576 6.578 6.579 6.587 6.589 6.591 6.594
41 B1u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 66 B2u 64 B1g
6.595 6.617 6.637 6.637 6.644 6.652 6.659 6.661
39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u
6.675 6.683 6.691 6.693 6.695 6.705 6.710 6.732
68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au
6.739 6.739 6.745 6.753 6.767 6.789 6.792 6.795
42 Au 67 B1g 69 B2u 43 B1u 70 Ag 68 B1g 70 B2u 43 B2g
6.802 6.845 6.846 6.882 6.889 6.911 6.951 6.998
43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g
7.000 7.120 7.175 7.176 7.201 7.267 7.275 7.307
72 Ag 72 B3u 71 B1g 73 Ag 72 B2u 73 B3u 72 B1g 73 B2u
7.463 7.702 7.748 7.749 7.784 8.082 8.140 8.150
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
8.152 8.200 8.220 8.227 8.305 8.419 8.432 8.433
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.433 8.444 8.450 8.458 8.501 8.552 8.595 8.603
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u
8.615 8.627 8.635 8.644 8.675 8.676 8.704 8.708
77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u
8.760 9.263 9.269 9.277 9.395 21.123 21.254 21.404
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
21.518
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-11.475 -11.475 -11.475 -11.475 -0.807 -0.778 -0.748 -0.716
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.423 -0.398 -0.379 -0.341 -0.284
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.074 -0.037 -0.015 -0.014 0.017 0.017 0.032 0.035
4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 1 B2g 1 B3g 4 B1g
0.038 0.046 0.056 0.057 0.062 0.064 0.087 0.093
5 B2u 6 Ag 6 B3u 5 B1g 1 Au 6 B2u 6 B1g 7 Ag
0.098 0.098 0.101 0.114 0.115 0.122 0.129 0.136
7 B3u 7 B2u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.148 0.156 0.157 0.163 0.200 0.205 0.207 0.231
9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g
0.236 0.238 0.239 0.244 0.244 0.246 0.274 0.278
3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g
0.278 0.281 0.285 0.295 0.295 0.304 0.307 0.310
11 B3u 11 Ag 3 Au 12 B2u 12 Ag 4 B3g 4 B2g 11 B1g
0.310 0.312 0.331 0.360 0.385 0.391 0.396 0.397
5 B1u 12 B3u 13 Ag 4 Au 5 Au 12 B1g 13 B2u 14 Ag
0.400 0.403 0.403 0.418 0.428 0.454 0.465 0.474
5 B3g 13 B3u 5 B2g 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u
0.487 0.492 0.495 0.532 0.536 0.551 0.558 0.571
6 B2g 14 B1g 6 B3g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g
0.611 0.613 0.614 0.622 0.635 0.645 0.650 0.654
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 7 B1u 6 Au 17 B3u
0.665 0.669 0.671 0.679 0.683 0.689 0.691 0.695
8 B1u 18 B2u 19 Ag 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g
0.701 0.705 0.709 0.716 0.722 0.736 0.739 0.761
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B3g 8 B2g 7 Au
0.770 0.774 0.777 0.779 0.787 0.790 0.790 0.797
22 Ag 11 B1u 9 B2g 9 B3g 8 Au 23 Ag 20 B2u 18 B1g
0.800 0.803 0.809 0.815 0.823 0.825 0.837 0.838
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag
0.848 0.851 0.855 0.878 0.883 0.885 0.891 0.893
19 B1g 10 Au 22 B3u 20 B1g 21 B1g 23 B3u 11 B2g 22 B2u
0.897 0.906 0.907 0.924 0.929 0.937 0.953 0.963
25 Ag 11 B3g 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g
0.966 0.976 0.978 0.984 1.029 1.030 1.035 1.062
22 B1g 25 B3u 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g
1.064 1.064 1.112 1.123 1.129 1.130 1.132 1.153
26 B2u 26 B3u 28 Ag 12 Au 13 B2g 25 B1g 14 B1u 27 B2u
1.178 1.211 1.223 1.272 1.289 1.289 1.301 1.305
27 B3u 13 B3g 26 B1g 13 Au 14 B3g 14 B2g 28 B3u 29 Ag
1.342 1.343 1.401 1.430 1.435 1.469 1.473 1.484
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u
1.505 1.517 1.544 1.551 1.551 1.577 1.584 1.586
30 B3u 15 B1u 31 Ag 29 B1g 15 B2g 15 B3g 16 B1u 31 B3u
1.589 1.589 1.597 1.607 1.627 1.650 1.650 1.674
30 B1g 31 B2u 16 B3g 16 B2g 15 Au 32 Ag 31 B1g 33 Ag
1.681 1.687 1.709 1.719 1.746 1.764 1.774 1.781
32 B3u 16 Au 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u
1.812 1.821 1.843 1.843 1.872 1.900 1.912 1.952
17 B2g 17 B3g 34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag
1.953 1.975 1.975 1.977 1.983 1.984 1.988 2.001
34 B2u 19 B1u 35 B3u 18 B3g 34 B1g 18 B2g 35 B2u 36 B2u
2.013 2.013 2.027 2.032 2.034 2.045 2.053 2.054
37 Ag 18 Au 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g
2.064 2.076 2.091 2.102 2.107 2.109 2.117 2.119
19 B2g 38 B3u 39 Ag 36 B1g 19 B3g 37 B1g 21 B1u 40 Ag
2.134 2.166 2.171 2.173 2.207 2.217 2.217 2.232
38 B2u 22 B1u 41 Ag 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.244 2.251 2.256 2.259 2.260 2.270 2.274 2.289
39 B3u 21 B3g 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g
2.294 2.300 2.309 2.317 2.319 2.325 2.325 2.328
38 B1g 44 Ag 24 B1u 40 B2u 45 Ag 23 B2g 41 B3u 22 B3g
2.333 2.349 2.358 2.363 2.363 2.369 2.372 2.386
42 B3u 43 B3u 25 B1u 39 B1g 23 B3g 41 B2u 21 Au 24 B2g
2.387 2.397 2.410 2.411 2.411 2.428 2.440 2.443
42 B2u 40 B1g 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au
2.452 2.466 2.468 2.479 2.481 2.488 2.493 2.507
26 B1u 47 Ag 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g
2.509 2.520 2.523 2.530 2.539 2.540 2.545 2.577
45 B3u 26 B2g 43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g
2.585 2.588 2.620 2.622 2.624 2.627 2.633 2.640
47 B3u 25 Au 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u
2.652 2.662 2.669 2.705 2.717 2.721 2.725 2.734
27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g
2.781 2.822 2.830 2.840 2.848 2.849 2.881 2.894
28 B2g 29 B2g 50 Ag 49 B3u 27 Au 28 B3g 49 B2u 51 Ag
2.897 2.926 2.929 2.931 2.964 3.038 3.047 3.077
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
3.106 3.115 3.149 3.155 3.170 3.175 3.196 3.265
29 Au 52 Ag 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag
3.272 3.274 3.280 3.298 3.307 3.336 3.365 3.404
30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u
3.524 3.526 3.625 3.667 3.693 3.725 3.965 5.744
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.771 5.779 5.802 5.834 5.865 5.872 5.877 5.897
31 B2g 31 B3g 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g
5.915 5.918 5.933 5.951 5.964 5.986 5.994 5.996
33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B3u 59 Ag
5.999 6.000 6.018 6.026 6.034 6.061 6.064 6.065
56 B1g 58 B2u 32 Au 33 B3g 34 B1u 59 B3u 33 B2g 57 B1g
6.073 6.098 6.101 6.110 6.113 6.122 6.125 6.138
35 B1u 58 B1g 33 Au 60 Ag 34 B3g 34 B2g 60 B3u 59 B2u
6.142 6.152 6.160 6.178 6.185 6.209 6.220 6.231
61 Ag 35 B2g 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g
6.268 6.310 6.324 6.331 6.365 6.382 6.396 6.400
61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g
6.400 6.421 6.431 6.434 6.444 6.457 6.458 6.466
62 B3u 37 B1u 38 B1u 61 B1g 64 Ag 63 B2u 37 B2g 63 B3u
6.471 6.480 6.481 6.488 6.497 6.498 6.500 6.524
37 B3g 62 B1g 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag
6.531 6.532 6.537 6.541 6.541 6.554 6.559 6.569
38 B3g 39 B2g 37 Au 63 B1g 38 Au 40 B1u 64 B2u 65 B3u
6.574 6.576 6.576 6.579 6.580 6.581 6.594 6.597
67 Ag 41 B1u 65 B2u 40 B2g 66 B3u 39 B3g 66 B2u 40 B3g
6.597 6.597 6.598 6.623 6.639 6.646 6.649 6.655
64 B1g 41 B2g 39 Au 65 B1g 68 Ag 40 Au 66 B1g 67 B3u
6.660 6.664 6.676 6.685 6.693 6.696 6.697 6.708
42 B1u 67 B2u 68 B3u 42 B2g 69 Ag 69 B3u 41 B3g 68 B2u
6.721 6.736 6.740 6.750 6.751 6.755 6.772 6.793
42 B3g 41 Au 67 B1g 69 B2u 42 Au 43 B1u 70 Ag 70 B2u
6.794 6.798 6.806 6.848 6.851 6.883 6.895 6.918
68 B1g 43 B2g 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u
6.952 7.002 7.004 7.122 7.177 7.177 7.203 7.269
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.277 7.310 7.465 7.704 7.750 7.752 7.786 8.083
72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
8.142 8.151 8.154 8.202 8.221 8.228 8.306 8.421
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.433 8.434 8.434 8.445 8.452 8.459 8.502 8.553
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.596 8.604 8.616 8.628 8.637 8.646 8.676 8.677
77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u
8.705 8.709 8.761 9.264 9.270 9.278 9.396 21.129
77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
21.259 21.409 21.524
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.042347 0.467747
2 C -0.042347 0.467747
3 C -0.042347 0.467747
4 C -0.042347 0.467747
5 H 0.042347 0.032253
6 H 0.042347 0.032253
7 H 0.042347 0.032253
8 H 0.042347 0.032253
--------------------------------------------------------
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 -34.7384 XY -0.0000 YY -33.3681
XZ -0.0000 YZ -0.0000 ZZ -32.8975
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 -718.9160 XXXY -0.0000 XXYY -187.6173
XYYY -0.0000 YYYY -565.9626 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -131.9883 XYZZ 0.0000 YYZZ -105.9855
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -48.5524
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2321:29:562021SatJan2321:29:562021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.349732\\@
Total job time: 8142.55s(wall), 8124.59s(cpu)
Sat Jan 23 21:29:56 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-CIS/AVTZ/CBD_sf_cis_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-CIS
$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 = HF
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

603
SF-CIS/AVTZ/CBD_sf_cis_avtz.log Normal file
View File

@ -0,0 +1,603 @@
Running Job 1 of 1 AVTZ/CBD_sf_cis_6_31G_d.inp
qchem AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_cis_6_31G_d.inp_22095.0 /mnt/beegfs/tmpdir/qchem22095/
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 Sat Jan 23 18:59:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem22095//
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-CIS
$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 = HF
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
-----------------------------------------------------------------------
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 -155.1267750153 1.28e-02
2 -153.6210268892 8.97e-04
3 -153.6647929204 2.42e-04
4 -153.6686566249 7.39e-05
5 -153.6689149205 2.10e-05
6 -153.6689564117 9.43e-06
7 -153.6689683010 3.47e-06
8 -153.6689701110 7.04e-07
9 -153.6689701622 1.57e-07
10 -153.6689702021 3.83e-08
11 -153.6689702106 1.00e-08
12 -153.6689702099 3.62e-09
13 -153.6689701811 3.49e-09
14 -153.6689702394 3.36e-09
15 -153.6689701710 3.31e-09
16 -153.6689701526 3.07e-09
17 -153.6689701494 3.19e-09
18 -153.6689701271 3.50e-09
19 -153.6689701865 4.07e-09
20 -153.6689702323 1.41e-09
21 -153.6689702033 2.04e-09
22 -153.6689702594 2.90e-09
23 -153.6689702253 1.90e-09
24 -153.6689701828 1.20e-09
25 -153.6689702167 9.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 169.00s wall 170.00s
<S^2> = 2.019209591
SCF energy in the final basis set = -153.6689702167
Total energy in the final basis set = -153.6689702167
Spin-flip UCIS 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 0.010529 0.001342
2 0 20 0.006629 0.000889
3 0 20 0.005850 0.001684
4 0 20 0.002077 0.000379
5 0 20 0.001882 0.000747
6 3 17 0.000588 0.000228
7 7 13 0.000493 0.000311
8 14 6 0.000183 0.000126
9 16 4 0.000054 0.000036
10 18 2 0.000016 0.000008
11 19 1 0.000009 0.000002
12 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.2700
Total energy for state 1: -153.71564099 au
<S**2> : 0.0852
S( 1) --> V( 4) amplitude = -0.1776 alpha
S( 1) --> V( 16) amplitude = -0.2031 alpha
S( 2) --> V( 2) amplitude = 0.8670 alpha
S( 2) --> V( 11) amplitude = -0.3403 alpha
Excited state 2: excitation energy (eV) = 0.2021
Total energy for state 2: -153.66154366 au
<S**2> : 2.0537
S( 1) --> V( 2) amplitude = -0.6307 alpha
S( 1) --> V( 11) amplitude = 0.2655 alpha
S( 2) --> V( 4) amplitude = 0.5021 alpha
S( 2) --> V( 16) amplitude = 0.4838 alpha
Excited state 3: excitation energy (eV) = 2.4312
Total energy for state 3: -153.57962704 au
<S**2> : 0.0575
S( 1) --> V( 2) amplitude = -0.6588 alpha
S( 1) --> V( 11) amplitude = 0.2430 alpha
S( 2) --> V( 4) amplitude = -0.5624 alpha
S( 2) --> V( 16) amplitude = -0.4104 alpha
Excited state 4: excitation energy (eV) = 3.8454
Total energy for state 4: -153.52765522 au
<S**2> : 1.0238
S( 2) --> S( 1) amplitude = 0.9028 alpha
S( 2) --> V( 15) amplitude = -0.3938 alpha
Excited state 5: excitation energy (eV) = 4.0721
Total energy for state 5: -153.51932295 au
<S**2> : 0.0985
S( 1) --> V( 4) amplitude = -0.6793 alpha
S( 1) --> V( 16) amplitude = -0.6058 alpha
S( 2) --> V( 2) amplitude = -0.3386 alpha
Excited state 6: excitation energy (eV) = 4.2411
Total energy for state 6: -153.51311145 au
<S**2> : 1.0264
S( 2) --> S( 2) amplitude = 0.8138 alpha
S( 2) --> V( 7) amplitude = -0.4219 alpha
S( 2) --> V( 13) amplitude = -0.1751 alpha
S( 2) --> V( 20) amplitude = 0.2460 alpha
Excited state 7: excitation energy (eV) = 4.3270
Total energy for state 7: -153.50995753 au
<S**2> : 1.0254
S( 2) --> V( 1) amplitude = 0.8753 alpha
S( 2) --> V( 8) amplitude = -0.4011 alpha
S( 2) --> V( 14) amplitude = -0.1738 alpha
Excited state 8: excitation energy (eV) = 4.7557
Total energy for state 8: -153.49420091 au
<S**2> : 1.0224
S( 2) --> V( 5) amplitude = 0.9783 alpha
Excited state 9: excitation energy (eV) = 4.8285
Total energy for state 9: -153.49152687 au
<S**2> : 1.0265
D( 11) --> V( 2) amplitude = 0.5633
D( 11) --> V( 11) amplitude = -0.2455
S( 2) --> V( 12) amplitude = 0.3465 alpha
S( 2) --> V( 25) amplitude = -0.5839 alpha
S( 2) --> V( 40) amplitude = -0.2440 alpha
S( 2) --> V( 48) amplitude = 0.1974 alpha
Excited state 10: excitation energy (eV) = 5.0028
Total energy for state 10: -153.48511996 au
<S**2> : 1.0496
D( 13) --> V( 2) amplitude = 0.8201
D( 13) --> V( 11) amplitude = -0.3181
S( 2) --> S( 2) amplitude = -0.2906 alpha
S( 2) --> V( 20) amplitude = 0.2205 alpha
Excited state 11: excitation energy (eV) = 5.0707
Total energy for state 11: -153.48262504 au
<S**2> : 1.0250
S( 2) --> V( 3) amplitude = 0.8838 alpha
S( 2) --> V( 10) amplitude = -0.4070 alpha
Excited state 12: excitation energy (eV) = 5.1407
Total energy for state 12: -153.48005187 au
<S**2> : 1.0242
S( 2) --> S( 1) amplitude = 0.2088 alpha
S( 2) --> V( 9) amplitude = 0.8808 alpha
S( 2) --> V( 15) amplitude = 0.2252 alpha
S( 2) --> V( 21) amplitude = 0.2564 alpha
S( 2) --> V( 32) amplitude = 0.2069 alpha
Excited state 13: excitation energy (eV) = 5.4941
Total energy for state 13: -153.46706517 au
<S**2> : 1.0237
S( 2) --> V( 6) amplitude = 0.9754 alpha
S( 2) --> V( 26) amplitude = -0.1833 alpha
Excited state 14: excitation energy (eV) = 5.7016
Total energy for state 14: -153.45943925 au
<S**2> : 1.0295
D( 13) --> V( 2) amplitude = 0.3377
S( 2) --> S( 2) amplitude = 0.4283 alpha
S( 2) --> V( 7) amplitude = 0.6021 alpha
S( 2) --> V( 20) amplitude = -0.4913 alpha
S( 2) --> V( 36) amplitude = -0.1711 alpha
Excited state 15: excitation energy (eV) = 6.0597
Total energy for state 15: -153.44628188 au
<S**2> : 0.9991
S( 2) --> V( 2) amplitude = 0.3440 alpha
S( 2) --> V( 11) amplitude = 0.9116 alpha
Excited state 16: excitation energy (eV) = 6.1465
Total energy for state 16: -153.44309078 au
<S**2> : 1.0245
S( 2) --> V( 1) amplitude = 0.4408 alpha
S( 2) --> V( 8) amplitude = 0.8371 alpha
S( 2) --> V( 19) amplitude = 0.1727 alpha
S( 2) --> V( 23) amplitude = -0.2413 alpha
Excited state 17: excitation energy (eV) = 6.1593
Total energy for state 17: -153.44262037 au
<S**2> : 1.0139
S( 2) --> V( 4) amplitude = -0.6520 alpha
S( 2) --> V( 16) amplitude = 0.7224 alpha
Excited state 18: excitation energy (eV) = 6.4777
Total energy for state 18: -153.43091924 au
<S**2> : 1.0382
D( 12) --> V( 2) amplitude = -0.2161
S( 1) --> S( 1) amplitude = 0.6958 alpha
S( 1) --> V( 15) amplitude = -0.3346 alpha
S( 2) --> V( 3) amplitude = 0.3408 alpha
S( 2) --> V( 10) amplitude = 0.3805 alpha
S( 2) --> V( 22) amplitude = -0.1768 alpha
Excited state 19: excitation energy (eV) = 6.5512
Total energy for state 19: -153.42821838 au
<S**2> : 1.0257
S( 2) --> S( 1) amplitude = 0.3706 alpha
S( 2) --> V( 9) amplitude = -0.2737 alpha
S( 2) --> V( 15) amplitude = 0.8462 alpha
S( 2) --> V( 35) amplitude = 0.1765 alpha
Excited state 20: excitation energy (eV) = 6.6843
Total energy for state 20: -153.42332513 au
<S**2> : 1.0685
D( 12) --> V( 2) amplitude = 0.7950
D( 12) --> V( 11) amplitude = -0.3279
S( 1) --> S( 1) amplitude = 0.3596 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 721.75s
System time 0.00s
Wall time 732.80s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-11.255 -11.254 -11.253 -11.252 -1.188 -0.949 -0.854 -0.719
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.707 -0.566 -0.565 -0.551 -0.464 -0.344 -0.241
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.031 0.036 0.036 0.048 0.095 0.101 0.110 0.110
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 5 B2u
0.114 0.117 0.117 0.120 0.130 0.139 0.141 0.141
2 B2g 2 B3g 7 Ag 1 Au 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.182 0.207 0.219 0.245 0.263 0.272 0.279
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 3 B1u
0.280 0.299 0.306 0.327 0.330 0.334 0.339 0.341
8 B2u 10 Ag 7 B1g 3 B2g 9 B3u 3 B3g 11 Ag 9 B2u
0.347 0.369 0.390 0.393 0.397 0.399 0.402 0.421
4 B1u 8 B1g 4 B3g 12 Ag 4 B2g 10 B3u 3 Au 10 B2u
0.439 0.453 0.467 0.484 0.485 0.487 0.489 0.500
11 B3u 13 Ag 12 B3u 9 B1g 11 B2u 14 Ag 4 Au 12 B2u
0.506 0.515 0.532 0.537 0.552 0.556 0.570 0.579
5 B1u 13 B3u 13 B2u 10 B1g 5 Au 6 B1u 11 B1g 5 B2g
0.593 0.600 0.649 0.651 0.701 0.722 0.727 0.731
5 B3g 12 B1g 13 B1g 14 B3u 15 Ag 16 Ag 14 B2u 14 B1g
0.743 0.748 0.752 0.770 0.804 0.840 0.853 0.885
15 B2u 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.901 0.921 0.927 0.930 0.937 0.940 0.940 0.950
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.984 0.991 1.021 1.024 1.034 1.034 1.051 1.052
19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u 18 B3u 18 B2u
1.056 1.108 1.109 1.111 1.113 1.132 1.146 1.173
17 B1g 10 B1u 19 B3u 21 Ag 19 B2u 7 Au 22 Ag 20 B2u
1.178 1.189 1.191 1.223 1.231 1.253 1.257 1.257
18 B1g 20 B3u 8 Au 9 B2g 9 B3g 10 B2g 10 B3g 21 B3u
1.276 1.285 1.337 1.353 1.382 1.412 1.413 1.424
21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag 22 B3u 24 Ag
1.439 1.465 1.492 1.527 1.538 1.550 1.571 1.616
9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u 12 B1u 11 B2g
1.616 1.680 1.698 1.704 1.729 1.744 1.785 1.803
11 B3g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B3u
1.813 1.814 1.847 1.849 1.874 1.904 1.916 1.951
12 B2g 25 B2u 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.965 1.973 1.985 1.996 2.055 2.058 2.074 2.085
13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag 12 Au 27 B2u
2.101 2.153 2.192 2.226 2.243 2.281 2.334 2.362
26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u
2.377 2.380 2.415 2.448 2.626 2.744 2.753 2.819
27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u 15 B1u 29 B1g
2.966 2.984 2.997 3.078 3.117 3.142 3.183 3.189
30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.203 3.223 3.253 3.297 3.320 3.320 3.352 3.430
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.473 3.504 3.509 3.523 3.537 3.542 3.571 3.571
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.608 3.627 3.644 3.688 3.736 3.775 3.782 3.788
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 18 B3g 34 B3u
3.794 3.844 3.879 3.882 3.907 3.918 3.944 3.992
34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag 17 Au 35 B2u
4.044 4.053 4.072 4.073 4.087 4.111 4.178 4.185
36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 37 B3u 40 Ag
4.192 4.199 4.208 4.287 4.309 4.329 4.362 4.368
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 38 B2u 19 Au
4.457 4.498 4.562 4.577 4.619 4.620 4.629 4.636
36 B1g 39 B3u 39 B2u 37 B1g 21 B2g 40 B3u 20 Au 40 B2u
4.681 4.805 4.840 4.899 4.908 5.020 5.027 5.052
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
5.072 5.077 5.133 5.143 5.191 5.256 5.388 5.485
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 23 B2g
5.494 5.530 5.687 5.702 5.741 5.765 5.835 6.045
42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
6.099 6.115 6.188 6.394 6.398 6.765 6.957 6.979
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.705 14.797 17.069 17.531 17.566
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-11.244 -11.243 -11.243 -11.242 -1.140 -0.891 -0.805 -0.695
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.692 -0.556 -0.535 -0.452 -0.382
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
0.031 0.036 0.037 0.046 0.048 0.086 0.101 0.102
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 2 B1u 6 Ag
0.111 0.112 0.119 0.132 0.132 0.132 0.140 0.141
5 B3u 5 B2u 7 Ag 4 B1g 2 B2g 1 Au 6 B3u 6 B2u
0.143 0.163 0.164 0.210 0.224 0.256 0.268 0.276
8 Ag 2 B3g 5 B1g 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g
0.285 0.285 0.288 0.300 0.310 0.333 0.337 0.343
8 B2u 3 B1u 2 Au 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u
0.343 0.345 0.366 0.371 0.397 0.410 0.412 0.414
3 B3g 11 Ag 4 B1u 8 B1g 12 Ag 10 B3u 4 B2g 4 B3g
0.423 0.442 0.444 0.454 0.479 0.489 0.494 0.499
10 B2u 3 Au 11 B3u 13 Ag 12 B3u 14 Ag 11 B2u 9 B1g
0.509 0.512 0.519 0.521 0.543 0.548 0.554 0.576
12 B2u 4 Au 13 B3u 5 B1u 10 B1g 13 B2u 5 Au 11 B1g
0.581 0.597 0.608 0.608 0.653 0.654 0.702 0.725
6 B1u 5 B2g 12 B1g 5 B3g 13 B1g 14 B3u 15 Ag 16 Ag
0.731 0.740 0.748 0.759 0.767 0.799 0.814 0.844
14 B2u 14 B1g 15 B2u 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u
0.883 0.905 0.930 0.936 0.936 0.939 0.942 0.944
6 Au 7 B1u 15 B1g 7 B3g 16 B2u 8 B1u 17 B3u 7 B2g
0.949 0.953 0.990 1.007 1.029 1.041 1.047 1.055
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 8 B3g 9 B1u
1.063 1.064 1.065 1.116 1.118 1.119 1.126 1.146
18 B2u 17 B1g 18 B3u 10 B1u 21 Ag 19 B3u 19 B2u 7 Au
1.151 1.177 1.179 1.194 1.197 1.247 1.255 1.260
22 Ag 20 B2u 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 21 B3u
1.267 1.268 1.278 1.294 1.342 1.368 1.385 1.419
10 B2g 10 B3g 21 B2u 19 B1g 20 B1g 11 B1u 21 B1g 23 Ag
1.420 1.432 1.452 1.474 1.498 1.537 1.544 1.558
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 10 Au 25 Ag 23 B3u
1.585 1.645 1.650 1.683 1.713 1.716 1.738 1.755
12 B1u 11 B2g 11 B3g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.805 1.813 1.821 1.826 1.851 1.857 1.886 1.924
11 Au 25 B3u 25 B2u 12 B2g 27 Ag 23 B1g 12 B3g 24 B1g
1.928 1.955 1.987 1.991 1.996 2.001 2.067 2.068
14 B1u 26 B3u 13 B2g 13 B3g 25 B1g 26 B2u 27 B3u 28 Ag
2.082 2.097 2.111 2.169 2.200 2.237 2.248 2.286
12 Au 27 B2u 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u
2.350 2.368 2.378 2.406 2.421 2.455 2.646 2.757
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 30 B2u
2.785 2.823 2.979 2.991 3.004 3.112 3.130 3.160
15 B1u 29 B1g 30 B3u 31 Ag 30 B1g 15 B2g 32 Ag 16 B1u
3.214 3.216 3.216 3.229 3.284 3.317 3.325 3.337
17 B1u 15 B3g 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u
3.364 3.453 3.484 3.513 3.527 3.541 3.542 3.564
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.577 3.586 3.627 3.647 3.660 3.703 3.746 3.783
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.798 3.799 3.801 3.859 3.895 3.899 3.926 3.927
18 B3g 34 B3u 34 B2u 19 B2g 35 B3u 33 B1g 16 Au 38 Ag
3.954 3.998 4.055 4.072 4.077 4.088 4.099 4.134
17 Au 35 B2u 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g
4.180 4.191 4.207 4.210 4.213 4.290 4.319 4.351
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.368 4.385 4.468 4.502 4.572 4.582 4.626 4.630
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 21 B2g
4.639 4.648 4.685 4.810 4.842 4.910 4.911 5.022
40 B2u 20 Au 38 B1g 41 Ag 22 B1u 22 B2g 21 B3g 42 Ag
5.029 5.059 5.074 5.087 5.134 5.144 5.205 5.258
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.392 5.495 5.498 5.538 5.692 5.706 5.743 5.770
43 Ag 23 B2g 42 B3u 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.839 6.047 6.103 6.119 6.198 6.398 6.400 6.768
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.958 6.983 7.707 14.806 17.076 17.539 17.575
45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.560243 0.559627
2 C -0.560243 0.559627
3 C -0.560243 0.559627
4 C -0.560243 0.559627
5 H 0.560243 -0.059627
6 H 0.560243 -0.059627
7 H 0.560243 -0.059627
8 H 0.560243 -0.059627
--------------------------------------------------------
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 -20.6961 XY -0.0000 YY -22.7421
XZ 0.0000 YZ 0.0000 ZZ -27.9466
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 -133.4626 XXXY -0.0000 XXYY -32.2192
XYYY -0.0000 YYYY -116.4148 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0532 XYZZ -0.0000 YYZZ -30.5991
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.0856
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2319:14:102021SatJan2319:14:102021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.66897\\@
Total job time: 902.76s(wall), 891.26s(cpu)
Sat Jan 23 19:14:10 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

11
SF-CIS/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_cis_6_31G_d.inp 6-31+G_d/CBD_sf_cis_6_31G_d.log

32
SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp Normal file
View File

@ -0,0 +1,32 @@
$comment
SF-B3LYP
$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 = B3LYP
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

455
SF-TDDFT/b3lyp/6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.log Normal file
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@ -0,0 +1,455 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_b3lyp_6_31G_d.inp_44822.0 /mnt/beegfs/tmpdir/qchem44822/
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 Mon Jan 25 15:48:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44822//
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-B3LYP
$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 = B3LYP
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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 -155.4751785819 3.98e-02
2 -154.5845040496 3.78e-03
3 -154.5711853960 4.31e-03
4 -154.6396827652 2.00e-04
5 -154.6398102092 4.66e-05
6 -154.6398196021 8.14e-06
7 -154.6398201499 2.06e-06
8 -154.6398201754 3.53e-07
9 -154.6398201762 5.35e-08
10 -154.6398201761 4.46e-09
11 -154.6398201757 5.98e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.88s wall 4.00s
<S^2> = 2.004719343
SCF energy in the final basis set = -154.6398201757
Total energy in the final basis set = -154.6398201757
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 0.007223 0.000585
2 0 20 0.000800 0.000252
3 3 17 0.000778 0.000629
4 14 6 0.000926 0.000850
5 15 5 0.000372 0.000273
6 18 2 0.000068 0.000056
7 19 1 0.000012 0.000006
8 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.7163
Total energy for state 1: -154.66614385 au
<S**2> : 0.0103
S( 2) --> S( 1) amplitude = 0.9960 alpha
Excited state 2: excitation energy (eV) = 0.9898
Total energy for state 2: -154.60344740 au
<S**2> : 1.9901
S( 1) --> S( 1) amplitude = 0.6417 alpha
S( 2) --> S( 2) amplitude = 0.7628 alpha
Excited state 3: excitation energy (eV) = 1.4945
Total energy for state 3: -154.58489864 au
<S**2> : 0.0272
S( 1) --> S( 1) amplitude = 0.7650 alpha
S( 2) --> S( 2) amplitude = -0.6424 alpha
Excited state 4: excitation energy (eV) = 3.2768
Total energy for state 4: -154.51939977 au
<S**2> : 0.0166
S( 1) --> S( 2) amplitude = 0.9929 alpha
Excited state 5: excitation energy (eV) = 3.7714
Total energy for state 5: -154.50122469 au
<S**2> : 1.0051
S( 2) --> V( 1) amplitude = 0.9982 alpha
Excited state 6: excitation energy (eV) = 3.8158
Total energy for state 6: -154.49959293 au
<S**2> : 1.0051
S( 2) --> V( 2) amplitude = 0.9911 alpha
Excited state 7: excitation energy (eV) = 4.0164
Total energy for state 7: -154.49222067 au
<S**2> : 1.0052
S( 2) --> V( 3) amplitude = 0.9980 alpha
Excited state 8: excitation energy (eV) = 4.1657
Total energy for state 8: -154.48673313 au
<S**2> : 1.0089
D( 13) --> S( 1) amplitude = 0.9954
Excited state 9: excitation energy (eV) = 4.5895
Total energy for state 9: -154.47116052 au
<S**2> : 1.0052
S( 2) --> V( 4) amplitude = 0.9960 alpha
Excited state 10: excitation energy (eV) = 4.9337
Total energy for state 10: -154.45850993 au
<S**2> : 1.0039
S( 2) --> V( 5) amplitude = 0.9992 alpha
Excited state 11: excitation energy (eV) = 4.9698
Total energy for state 11: -154.45718348 au
<S**2> : 1.0049
D( 12) --> S( 1) amplitude = -0.4081
S( 2) --> V( 7) amplitude = 0.8870 alpha
S( 2) --> V( 17) amplitude = 0.2103 alpha
Excited state 12: excitation energy (eV) = 5.2443
Total energy for state 12: -154.44709726 au
<S**2> : 1.0051
S( 2) --> V( 6) amplitude = 0.7413 alpha
S( 2) --> V( 8) amplitude = 0.6697 alpha
Excited state 13: excitation energy (eV) = 5.3330
Total energy for state 13: -154.44383644 au
<S**2> : 1.0050
S( 2) --> V( 6) amplitude = -0.6705 alpha
S( 2) --> V( 8) amplitude = 0.7411 alpha
Excited state 14: excitation energy (eV) = 5.5882
Total energy for state 14: -154.43445847 au
<S**2> : 1.0053
S( 2) --> V( 9) amplitude = 0.9756 alpha
Excited state 15: excitation energy (eV) = 5.8638
Total energy for state 15: -154.42432991 au
<S**2> : 1.0059
S( 1) --> V( 1) amplitude = 0.9965 alpha
Excited state 16: excitation energy (eV) = 5.8868
Total energy for state 16: -154.42348556 au
<S**2> : 1.0051
D( 12) --> S( 1) amplitude = -0.8997
S( 2) --> V( 7) amplitude = -0.4265 alpha
Excited state 17: excitation energy (eV) = 5.8908
Total energy for state 17: -154.42333654 au
<S**2> : 1.0060
S( 1) --> V( 2) amplitude = 0.9882 alpha
Excited state 18: excitation energy (eV) = 5.9618
Total energy for state 18: -154.42072946 au
<S**2> : 1.0106
D( 11) --> S( 1) amplitude = 0.9964
Excited state 19: excitation energy (eV) = 6.0085
Total energy for state 19: -154.41901267 au
<S**2> : 1.0021
S( 2) --> V( 10) amplitude = 0.9982 alpha
Excited state 20: excitation energy (eV) = 6.0164
Total energy for state 20: -154.41872204 au
<S**2> : 1.0109
D( 10) --> S( 1) amplitude = -0.3461
D( 13) --> S( 2) amplitude = 0.9321
---------------------------------------------------
SETman timing summary (seconds)
CPU time 3.49s
System time 0.00s
Wall time 7.18s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.208 -10.208 -10.207 -10.207 -0.890 -0.694 -0.623 -0.530
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.528 -0.409 -0.402 -0.395 -0.330 -0.230 -0.152
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.020 0.020 0.027 0.037 0.046 0.062 0.076 0.082
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag
0.091 0.096 0.104 0.114 0.152 0.165 0.168 0.173
5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u
0.176 0.200 0.210 0.253 0.254 0.271 0.328 0.338
6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u
0.578 0.581 0.662 0.665 0.676 0.691 0.695 0.734
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
0.754 0.827 0.833 0.854 0.903 0.923 1.011 1.021
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.069 1.178 1.206 1.273 1.274 1.345 1.488 1.554
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
1.603 1.630 1.719 1.881 2.002 2.005 2.064 2.237
13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au
2.289 2.370 2.422 2.467 2.550 2.642 2.722 2.930
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.020
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.201 -10.201 -10.200 -10.200 -0.867 -0.669 -0.601 -0.522
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.514 -0.401 -0.390 -0.325 -0.322
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.112 -0.045 0.020 0.022 0.028 0.047 0.066 0.075
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.086 0.087 0.094 0.103 0.113 0.117 0.167 0.175
1 Au 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
0.180 0.181 0.182 0.206 0.211 0.264 0.266 0.274
7 B3u 6 B2u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u
0.337 0.344 0.584 0.602 0.668 0.695 0.698 0.711
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.734 0.764 0.771 0.838 0.840 0.864 0.911 0.930
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.022 1.028 1.083 1.190 1.214 1.283 1.310 1.385
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.527 1.591 1.612 1.649 1.734 1.914 2.021 2.043
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.098 2.278 2.328 2.388 2.461 2.475 2.572 2.680
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.742 2.938 3.029
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.186975 0.528816
2 C -0.186975 0.528816
3 C -0.186975 0.528816
4 C -0.186975 0.528816
5 H 0.186975 -0.028816
6 H 0.186975 -0.028816
7 H 0.186975 -0.028816
8 H 0.186975 -0.028816
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.0595 XY -0.0000 YY -22.9502
XZ -0.0000 YZ 0.0000 ZZ -27.6447
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 -137.6427 XXXY -0.0000 XXYY -34.9017
XYYY -0.0000 YYYY -120.6391 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.8462 XYZZ -0.0000 YYZZ -31.5447
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.6428
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:48:332021MonJan2515:48:332021\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: 11.74s(wall), 7.47s(cpu)
Mon Jan 25 15:48:33 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-B3LYP
$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 = B3LYP
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

472
SF-TDDFT/b3lyp/AVDZ/CBD_sf_td_b3lyp_avdz.log Normal file
View File

@ -0,0 +1,472 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_b3lyp_avdz.inp
qchem AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_b3lyp_avdz.inp_36011.0 /mnt/beegfs/tmpdir/qchem36011/
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 Mon Jan 25 08:26:08 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36011//
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-B3LYP
$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 = B3LYP
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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 -155.4958418308 2.57e-02
2 -154.5773246359 2.78e-03
3 -154.5482253257 3.34e-03
4 -154.6526762345 1.50e-04
5 -154.6528620142 3.45e-05
6 -154.6528747264 6.00e-06
7 -154.6528754164 1.86e-06
8 -154.6528754737 3.67e-07
9 -154.6528754766 5.35e-08
10 -154.6528754776 5.83e-09
11 -154.6528754779 5.77e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 10.11s wall 10.00s
<S^2> = 2.004831537
SCF energy in the final basis set = -154.6528754779
Total energy in the final basis set = -154.6528754779
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 0.005381 0.000442
2 0 20 0.000597 0.000184
3 6 14 0.000595 0.000487
4 16 4 0.000057 0.000029
5 17 3 0.000021 0.000009
6 20 0 0.000009 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.7383
Total energy for state 1: -154.68000617 au
<S**2> : 0.0102
S( 2) --> S( 1) amplitude = 0.9962 alpha
Excited state 2: excitation energy (eV) = 0.9673
Total energy for state 2: -154.61732627 au
<S**2> : 1.9896
S( 1) --> S( 1) amplitude = 0.6397 alpha
S( 2) --> S( 2) amplitude = 0.7647 alpha
Excited state 3: excitation energy (eV) = 1.4655
Total energy for state 3: -154.59901762 au
<S**2> : 0.0281
S( 1) --> S( 1) amplitude = 0.7667 alpha
S( 2) --> S( 2) amplitude = -0.6403 alpha
Excited state 4: excitation energy (eV) = 3.2542
Total energy for state 4: -154.53328657 au
<S**2> : 0.0162
S( 1) --> S( 2) amplitude = 0.9931 alpha
Excited state 5: excitation energy (eV) = 3.3498
Total energy for state 5: -154.52977238 au
<S**2> : 1.0051
S( 2) --> V( 1) amplitude = 0.9967 alpha
Excited state 6: excitation energy (eV) = 3.6320
Total energy for state 6: -154.51940245 au
<S**2> : 1.0051
S( 2) --> V( 2) amplitude = 0.9867 alpha
Excited state 7: excitation energy (eV) = 3.7521
Total energy for state 7: -154.51498843 au
<S**2> : 1.0052
S( 2) --> V( 3) amplitude = 0.9940 alpha
Excited state 8: excitation energy (eV) = 4.0568
Total energy for state 8: -154.50379210 au
<S**2> : 1.0091
D( 13) --> S( 1) amplitude = 0.9964
Excited state 9: excitation energy (eV) = 4.3280
Total energy for state 9: -154.49382328 au
<S**2> : 1.0051
S( 2) --> V( 4) amplitude = 0.9917 alpha
Excited state 10: excitation energy (eV) = 4.7760
Total energy for state 10: -154.47736073 au
<S**2> : 1.0043
S( 2) --> V( 5) amplitude = 0.9993 alpha
Excited state 11: excitation energy (eV) = 4.8917
Total energy for state 11: -154.47310980 au
<S**2> : 1.0050
D( 12) --> S( 1) amplitude = 0.3904
S( 2) --> V( 9) amplitude = 0.8911 alpha
S( 2) --> V( 18) amplitude = 0.2252 alpha
Excited state 12: excitation energy (eV) = 5.0213
Total energy for state 12: -154.46834716 au
<S**2> : 1.0050
S( 2) --> V( 6) amplitude = -0.6944 alpha
S( 2) --> V( 7) amplitude = 0.7133 alpha
Excited state 13: excitation energy (eV) = 5.1521
Total energy for state 13: -154.46354091 au
<S**2> : 1.0053
S( 2) --> V( 8) amplitude = 0.9658 alpha
S( 2) --> V( 19) amplitude = -0.1989 alpha
Excited state 14: excitation energy (eV) = 5.2108
Total energy for state 14: -154.46138160 au
<S**2> : 1.0052
S( 2) --> V( 6) amplitude = 0.7168 alpha
S( 2) --> V( 7) amplitude = 0.6960 alpha
Excited state 15: excitation energy (eV) = 5.4463
Total energy for state 15: -154.45272676 au
<S**2> : 1.0056
S( 1) --> V( 1) amplitude = 0.9943 alpha
Excited state 16: excitation energy (eV) = 5.7137
Total energy for state 16: -154.44290068 au
<S**2> : 1.0059
S( 1) --> V( 2) amplitude = 0.9840 alpha
S( 1) --> V( 8) amplitude = 0.1534 alpha
Excited state 17: excitation energy (eV) = 5.7795
Total energy for state 17: -154.44048457 au
<S**2> : 1.0052
S( 2) --> V( 10) amplitude = 0.9914 alpha
Excited state 18: excitation energy (eV) = 5.8359
Total energy for state 18: -154.43841079 au
<S**2> : 1.0051
D( 12) --> S( 1) amplitude = 0.9066
S( 2) --> V( 9) amplitude = -0.4110 alpha
Excited state 19: excitation energy (eV) = 5.8480
Total energy for state 19: -154.43796594 au
<S**2> : 1.0026
S( 2) --> V( 11) amplitude = 0.9982 alpha
Excited state 20: excitation energy (eV) = 5.8637
Total energy for state 20: -154.43738704 au
<S**2> : 1.0053
S( 1) --> V( 3) amplitude = 0.9916 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 16.41s
System time 0.00s
Wall time 17.80s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.211 -10.211 -10.210 -10.210 -0.891 -0.696 -0.623 -0.529
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.154
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.002 0.007 0.010 0.030 0.033 0.053 0.067 0.069
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.071 0.086 0.087 0.093 0.101 0.111 0.114 0.114
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u
0.137 0.152 0.155 0.179 0.196 0.202 0.235 0.241
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.273 0.273 0.291 0.292 0.311 0.313 0.342 0.347
3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u
0.347 0.351 0.383 0.399 0.422 0.450 0.455 0.465
3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
0.480 0.480 0.480 0.498 0.510 0.526 0.550 0.553
4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.599 0.601 0.607 0.611 0.614 0.677 0.696 0.708
14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
0.712 0.728 0.789 0.798 0.837 0.850 0.862 0.900
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.908 0.962 0.968 1.073 1.110 1.134 1.168 1.198
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.249 1.277 1.287 1.341 1.363 1.374 1.409 1.442
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.465 1.481 1.519 1.557 1.562 1.575 1.593 1.634
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.662 1.703 1.764 1.855 1.861 1.896 1.921 1.949
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
1.959 1.982 2.068 2.089 2.187 2.327 2.400 2.419
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.424 2.430 2.438 2.584 2.689 3.153 3.248 3.314
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.088
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.204 -10.203 -10.203 -10.203 -0.869 -0.670 -0.601 -0.521
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.512 -0.400 -0.392 -0.328 -0.321
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.115 -0.048 -0.002 0.008 0.011 0.030 0.057 0.068
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.072 0.073 0.081 0.086 0.093 0.103 0.104 0.112
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
0.115 0.116 0.154 0.160 0.162 0.182 0.201 0.203
6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag
0.245 0.249 0.276 0.278 0.294 0.297 0.313 0.313
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.347 0.353 0.358 0.365 0.386 0.411 0.425 0.456
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
0.462 0.469 0.486 0.494 0.498 0.499 0.518 0.540
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
0.559 0.563 0.600 0.605 0.614 0.618 0.636 0.696
12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g
0.706 0.714 0.729 0.745 0.791 0.806 0.863 0.866
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
0.872 0.905 0.918 0.968 0.977 1.079 1.113 1.145
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.190 1.224 1.268 1.282 1.290 1.351 1.377 1.378
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.422 1.446 1.488 1.498 1.540 1.566 1.589 1.599
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.618 1.658 1.678 1.705 1.774 1.861 1.867 1.906
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.927 1.973 1.995 1.999 2.073 2.109 2.200 2.330
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.424 2.424 2.428 2.432 2.453 2.595 2.694 3.167
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.265 3.327 4.102
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.473735 0.557018
2 C 0.473735 0.557018
3 C 0.473735 0.557018
4 C 0.473735 0.557018
5 H -0.473735 -0.057018
6 H -0.473735 -0.057018
7 H -0.473735 -0.057018
8 H -0.473735 -0.057018
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.2349 XY -0.0000 YY -23.0634
XZ 0.0000 YZ 0.0000 ZZ -27.3132
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 -138.6869 XXXY -0.0000 XXYY -34.3102
XYYY 0.0000 YYYY -120.8648 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1406 XYZZ -0.0000 YYZZ -30.5455
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.0998
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:26:372021MonJan2508:26:372021\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: 28.27s(wall), 26.65s(cpu)
Mon Jan 25 08:26:37 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

53
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@ -0,0 +1,53 @@
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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
$rem
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METHOD = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
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$end
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31
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@ -0,0 +1,31 @@
$comment
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$end
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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
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27
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@ -0,0 +1,27 @@
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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
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25
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@ -0,0 +1,25 @@
$comment
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MAX_CIS_CYCLES = 100
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$end

192
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Running Job 1 of 2 AVQZ/CBD_sf_td_b3lyp_avqz.inp
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_b3lyp_avqz.inp_48689.0 /mnt/beegfs/tmpdir/qchem48689/
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 Mon Jan 25 17:25:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48689//
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
SCF_GUESS
$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 = B3LYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
UNRESTRICTED = TRUE
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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 -152.9069661080 8.16e-04
2 -153.4726504697 6.57e-04
3 -153.2876330115 1.06e-03
4 -153.5706770808 1.09e-04
5 -153.5735259097 2.93e-05
6 -153.5739424303 1.42e-05
7 -153.5742426865 1.43e-05

31
SF-TDDFT/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-B3LYP
$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 = B3LYP
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/b3lyp/AVTZ/CBD_sf_td_b3lyp_avtz.log Normal file
View File

@ -0,0 +1,553 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_b3lyp_avtz.inp
qchem AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_b3lyp_avtz.inp_36501.0 /mnt/beegfs/tmpdir/qchem36501/
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 Mon Jan 25 08:43:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36501//
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-B3LYP
$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 = B3LYP
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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88
Correlation: 0.1900 VWN1RPA + 0.8100 LYP
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 -155.5075051010 1.20e-02
2 -154.6136985340 1.40e-03
3 -154.5802619862 1.67e-03
4 -154.6944829001 9.33e-05
5 -154.6947903662 2.11e-05
6 -154.6948078457 3.18e-06
7 -154.6948085698 9.97e-07
8 -154.6948087204 2.55e-07
9 -154.6948087243 4.90e-08
10 -154.6948086283 7.47e-09
11 -154.6948087061 6.71e-09
12 -154.6948086281 4.16e-09
13 -154.6948086060 3.90e-09
14 -154.6948087024 6.38e-09
15 -154.6948087636 6.45e-09
16 -154.6948087044 4.98e-09
17 -154.6948086919 8.28e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 132.33s wall 132.00s
<S^2> = 2.005275401
SCF energy in the final basis set = -154.6948086919
Total energy in the final basis set = -154.6948086919
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 0.003507 0.000296
2 0 20 0.000381 0.000114
3 9 11 0.000083 0.000048
4 16 4 0.000177 0.000159
5 18 2 0.000021 0.000011
6 18 2 0.000013 0.000003
7 20 0 0.000009 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.7201
Total energy for state 1: -154.72127116 au
<S**2> : 0.0108
S( 2) --> S( 1) amplitude = 0.9962 alpha
Excited state 2: excitation energy (eV) = 0.9826
Total energy for state 2: -154.65869758 au
<S**2> : 1.9890
S( 1) --> S( 1) amplitude = 0.6372 alpha
S( 2) --> S( 2) amplitude = 0.7666 alpha
Excited state 3: excitation energy (eV) = 1.4788
Total energy for state 3: -154.64046502 au
<S**2> : 0.0299
S( 1) --> S( 1) amplitude = 0.7688 alpha
S( 2) --> S( 2) amplitude = -0.6377 alpha
Excited state 4: excitation energy (eV) = 3.2679
Total energy for state 4: -154.57471665 au
<S**2> : 0.0168
S( 1) --> S( 2) amplitude = 0.9930 alpha
Excited state 5: excitation energy (eV) = 3.3364
Total energy for state 5: -154.57219914 au
<S**2> : 1.0055
S( 2) --> V( 1) amplitude = 0.9953 alpha
Excited state 6: excitation energy (eV) = 3.6209
Total energy for state 6: -154.56174129 au
<S**2> : 1.0055
S( 2) --> V( 2) amplitude = 0.9839 alpha
S( 2) --> V( 8) amplitude = 0.1605 alpha
Excited state 7: excitation energy (eV) = 3.7323
Total energy for state 7: -154.55765079 au
<S**2> : 1.0056
S( 2) --> V( 3) amplitude = 0.9917 alpha
Excited state 8: excitation energy (eV) = 4.0654
Total energy for state 8: -154.54540723 au
<S**2> : 1.0096
D( 13) --> S( 1) amplitude = 0.9964
Excited state 9: excitation energy (eV) = 4.2893
Total energy for state 9: -154.53717974 au
<S**2> : 1.0055
S( 2) --> V( 4) amplitude = 0.9889 alpha
Excited state 10: excitation energy (eV) = 4.5438
Total energy for state 10: -154.52782805 au
<S**2> : 1.0049
S( 2) --> V( 5) amplitude = 0.9991 alpha
Excited state 11: excitation energy (eV) = 4.8523
Total energy for state 11: -154.51648976 au
<S**2> : 1.0055
S( 2) --> V( 6) amplitude = 0.6255 alpha
S( 2) --> V( 7) amplitude = 0.7717 alpha
Excited state 12: excitation energy (eV) = 4.8916
Total energy for state 12: -154.51504588 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = 0.3794
S( 2) --> V( 10) amplitude = 0.8719 alpha
S( 2) --> V( 17) amplitude = -0.3028 alpha
Excited state 13: excitation energy (eV) = 5.0097
Total energy for state 13: -154.51070514 au
<S**2> : 1.0056
S( 2) --> V( 6) amplitude = 0.7769 alpha
S( 2) --> V( 7) amplitude = -0.6269 alpha
Excited state 14: excitation energy (eV) = 5.0374
Total energy for state 14: -154.50968607 au
<S**2> : 1.0057
S( 2) --> V( 2) amplitude = -0.1627 alpha
S( 2) --> V( 8) amplitude = 0.9513 alpha
S( 2) --> V( 19) amplitude = -0.2280 alpha
Excited state 15: excitation energy (eV) = 5.4307
Total energy for state 15: -154.49523286 au
<S**2> : 1.0060
S( 1) --> V( 1) amplitude = 0.9900 alpha
Excited state 16: excitation energy (eV) = 5.4898
Total energy for state 16: -154.49306141 au
<S**2> : 1.0056
S( 2) --> V( 9) amplitude = 0.9883 alpha
Excited state 17: excitation energy (eV) = 5.5145
Total energy for state 17: -154.49215610 au
<S**2> : 1.0033
S( 2) --> V( 11) amplitude = 0.9980 alpha
Excited state 18: excitation energy (eV) = 5.6662
Total energy for state 18: -154.48657819 au
<S**2> : 1.0036
S( 2) --> V( 12) amplitude = 0.9961 alpha
Excited state 19: excitation energy (eV) = 5.7024
Total energy for state 19: -154.48524789 au
<S**2> : 1.0063
S( 1) --> V( 2) amplitude = 0.9792 alpha
S( 1) --> V( 8) amplitude = 0.1719 alpha
Excited state 20: excitation energy (eV) = 5.8240
Total energy for state 20: -154.48078195 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = 0.9001
S( 2) --> V( 10) amplitude = -0.4194 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 381.55s
System time 0.00s
Wall time 384.87s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.200 -10.200 -10.199 -10.199 -0.889 -0.694 -0.622 -0.529
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.527 -0.408 -0.403 -0.397 -0.330 -0.232 -0.155
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.004 0.006 0.008 0.026 0.032 0.042 0.057 0.061
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.061 0.072 0.073 0.076 0.083 0.088 0.095 0.099
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.113 0.130 0.138 0.157 0.168 0.169 0.194 0.195
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.203 0.221 0.235 0.241 0.249 0.251 0.253 0.256
3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 3 B2g 11 Ag
0.259 0.261 0.289 0.304 0.309 0.310 0.314 0.348
8 B1g 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
0.354 0.368 0.368 0.379 0.383 0.384 0.405 0.411
10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u 12 B2u 14 Ag
0.412 0.419 0.426 0.428 0.441 0.472 0.473 0.482
10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
0.489 0.515 0.535 0.560 0.571 0.592 0.619 0.626
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
0.628 0.629 0.634 0.635 0.663 0.700 0.710 0.729
15 B2u 15 B3u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
0.742 0.748 0.754 0.796 0.799 0.801 0.801 0.814
15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
0.816 0.824 0.863 0.872 0.873 0.888 0.906 0.913
17 B2u 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.925 0.956 0.957 0.957 0.968 0.982 1.005 1.023
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
1.027 1.043 1.046 1.052 1.060 1.083 1.094 1.098
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.121 1.142 1.175 1.183 1.206 1.230 1.241 1.253
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.259 1.282 1.306 1.352 1.366 1.367 1.367 1.389
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.400 1.481 1.501 1.505 1.531 1.536 1.587 1.596
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.604 1.614 1.639 1.666 1.668 1.674 1.714 1.730
25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u
1.743 1.758 1.773 1.785 1.808 1.849 1.872 1.874
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.888 1.932 1.944 2.009 2.019 2.038 2.103 2.127
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.133 2.168 2.192 2.204 2.347 2.431 2.468 2.594
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.667 2.692 2.732 2.737 2.803 2.827 2.845 2.873
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
2.885 2.893 2.915 2.984 2.995 3.000 3.019 3.113
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.130 3.172 3.183 3.192 3.207 3.216 3.245 3.246
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.273 3.284 3.321 3.371 3.412 3.424 3.451 3.460
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
3.461 3.520 3.530 3.546 3.564 3.605 3.638 3.642
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.685 3.714 3.722 3.724 3.750 3.762 3.824 3.827
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.843 3.869 3.886 3.928 3.979 3.989 4.018 4.033
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.117 4.155 4.231 4.237 4.259 4.272 4.287 4.291
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.327 4.447 4.513 4.543 4.581 4.691 4.705 4.717
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.724 4.731 4.804 4.821 4.838 4.903 5.012 5.107
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.134 5.184 5.307 5.324 5.354 5.369 5.453 5.650
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.709 5.719 5.817 6.005 6.033 6.356 6.557 6.573
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.259 14.054 16.241 16.655 16.689
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.192 -10.192 -10.192 -10.191 -0.866 -0.668 -0.600 -0.521
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.512 -0.401 -0.392 -0.328 -0.322
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.115 -0.048 -0.004 0.006 0.009 0.026 0.046 0.058
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.062 0.064 0.073 0.077 0.077 0.084 0.086 0.090
7 Ag 5 B3u 5 B2u 1 Au 2 B2g 2 B3g 4 B1g 8 Ag
0.095 0.099 0.136 0.137 0.138 0.159 0.171 0.171
6 B3u 6 B2u 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag
0.199 0.202 0.205 0.221 0.237 0.244 0.251 0.258
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 3 B2g
0.259 0.260 0.261 0.266 0.294 0.312 0.313 0.320
11 Ag 4 B1u 8 B1g 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g
0.324 0.348 0.356 0.367 0.376 0.386 0.393 0.395
3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 5 B1u 11 B2u
0.408 0.411 0.418 0.424 0.430 0.430 0.452 0.475
12 B2u 14 Ag 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au
0.483 0.489 0.497 0.515 0.535 0.561 0.572 0.594
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.620 0.630 0.631 0.636 0.641 0.651 0.670 0.701
16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
0.725 0.746 0.749 0.758 0.763 0.801 0.804 0.805
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.806 0.819 0.820 0.830 0.869 0.882 0.883 0.897
18 Ag 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
0.918 0.922 0.931 0.957 0.963 0.966 0.972 0.994
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
1.007 1.024 1.030 1.049 1.050 1.067 1.075 1.091
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
1.104 1.107 1.123 1.144 1.187 1.189 1.210 1.237
10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 22 B3u
1.245 1.259 1.271 1.288 1.311 1.357 1.372 1.376
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au
1.378 1.415 1.424 1.485 1.508 1.519 1.540 1.547
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.607 1.607 1.618 1.629 1.642 1.678 1.689 1.689
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.724 1.733 1.762 1.776 1.779 1.798 1.815 1.861
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.884 1.885 1.900 1.938 1.960 2.015 2.032 2.044
27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.121 2.134 2.160 2.169 2.201 2.211 2.370 2.461
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.481 2.600 2.674 2.707 2.741 2.772 2.817 2.849
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.881 2.893 2.895 2.908 2.951 3.002 3.004 3.018
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
3.035 3.137 3.142 3.186 3.200 3.213 3.214 3.239
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.252 3.264 3.299 3.306 3.343 3.390 3.425 3.434
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.467 3.470 3.483 3.540 3.553 3.567 3.591 3.617
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.649 3.652 3.698 3.730 3.739 3.741 3.768 3.793
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.829 3.832 3.867 3.888 3.889 3.933 4.001 4.010
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
4.041 4.044 4.133 4.161 4.244 4.246 4.267 4.294
19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u
4.301 4.303 4.334 4.454 4.518 4.562 4.586 4.694
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.711 4.727 4.728 4.745 4.805 4.822 4.860 4.908
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.016 5.111 5.149 5.198 5.317 5.329 5.356 5.373
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.457 5.653 5.715 5.722 5.835 6.009 6.035 6.359
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.559 6.579 7.263 14.064 16.250 16.665 16.700
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 -0.464209 0.526097
2 C -0.464209 0.526097
3 C -0.464209 0.526097
4 C -0.464209 0.526097
5 H 0.464209 -0.026097
6 H 0.464209 -0.026097
7 H 0.464209 -0.026097
8 H 0.464209 -0.026097
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.1519 XY 0.0000 YY -22.9565
XZ 0.0000 YZ -0.0000 ZZ -27.3360
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 -137.2586 XXXY 0.0000 XXYY -34.3069
XYYY 0.0000 YYYY -119.2526 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.1898 XYZZ 0.0000 YYZZ -30.5015
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6535
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2508:51:442021MonJan2508:51:442021\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: 518.06s(wall), 514.39s(cpu)
Mon Jan 25 08:51:44 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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SF-TDDFT/b3lyp/q_chem Executable file
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#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp AVQZ/CBD_sf_td_b3lyp_avqz.log

47
SF-TDDFT/b3lyp/slurm-1151687.out Normal file
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You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD_Denis/SF-TDDFT/b3lyp
input file: AVQZ/CBD_sf_td_b3lyp_avqz.inp
output file: AVQZ/CBD_sf_td_b3lyp_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem48689
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem48689
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem48689
workdir0: /mnt/beegfs/tmpdir/qchem48689
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem48689/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

32
SF-TDDFT/bhhlyp/6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp Normal file
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$comment
SF-BHHLYP
$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 = BHHLYP
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

473
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Running Job 1 of 1 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp_45696.0 /mnt/beegfs/tmpdir/qchem45696/
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 Mon Jan 25 15:52:45 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45696//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
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 -155.6036446552 4.08e-02
2 -154.5084724652 2.67e-03
3 -154.5259476824 1.81e-03
4 -154.5374869417 2.71e-04
5 -154.5377904341 3.27e-05
6 -154.5377981866 1.24e-05
7 -154.5377997044 2.60e-06
8 -154.5377997721 4.06e-07
9 -154.5377997732 8.07e-08
10 -154.5377997733 1.42e-08
11 -154.5377997730 1.83e-09
12 -154.5377997730 2.07e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.13s wall 4.00s
<S^2> = 2.007667510
SCF energy in the final basis set = -154.5377997730
Total energy in the final basis set = -154.5377997730
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 0.016712 0.001388
2 0 20 0.003607 0.000823
3 0 20 0.001092 0.000432
4 1 19 0.001004 0.000651
5 12 8 0.001982 0.001072
6 14 6 0.000427 0.000267
7 17 3 0.000083 0.000038
8 17 3 0.000019 0.000006
9 19 1 0.000008 0.000001
10 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0209
Total energy for state 1: -154.57531619 au
<S**2> : 0.0276
S( 1) --> S( 2) amplitude = 0.1509 alpha
S( 2) --> S( 1) amplitude = 0.9742 alpha
Excited state 2: excitation energy (eV) = 0.5312
Total energy for state 2: -154.51828005 au
<S**2> : 2.0150
S( 1) --> S( 1) amplitude = 0.6757 alpha
S( 2) --> S( 2) amplitude = 0.7066 alpha
S( 2) --> V( 12) amplitude = -0.1753 alpha
Excited state 3: excitation energy (eV) = 1.7582
Total energy for state 3: -154.47318571 au
<S**2> : 0.0225
S( 1) --> S( 1) amplitude = 0.7229 alpha
S( 2) --> S( 2) amplitude = -0.6778 alpha
Excited state 4: excitation energy (eV) = 3.4074
Total energy for state 4: -154.41257973 au
<S**2> : 0.0401
S( 1) --> S( 2) amplitude = 0.9541 alpha
S( 1) --> V( 12) amplitude = -0.2103 alpha
S( 2) --> S( 1) amplitude = -0.1767 alpha
Excited state 5: excitation energy (eV) = 4.0476
Total energy for state 5: -154.38905180 au
<S**2> : 1.0101
S( 2) --> V( 1) amplitude = 0.9873 alpha
Excited state 6: excitation energy (eV) = 4.0724
Total energy for state 6: -154.38814110 au
<S**2> : 1.0107
D( 13) --> S( 1) amplitude = 0.1612
S( 2) --> V( 2) amplitude = 0.9479 alpha
S( 2) --> V( 8) amplitude = 0.1617 alpha
S( 2) --> V( 16) amplitude = 0.1820 alpha
Excited state 7: excitation energy (eV) = 4.2950
Total energy for state 7: -154.37996119 au
<S**2> : 1.0107
S( 2) --> V( 3) amplitude = 0.9881 alpha
Excited state 8: excitation energy (eV) = 4.4904
Total energy for state 8: -154.37278228 au
<S**2> : 1.0184
D( 13) --> S( 1) amplitude = 0.9677
S( 2) --> V( 2) amplitude = -0.1804 alpha
Excited state 9: excitation energy (eV) = 4.8561
Total energy for state 9: -154.35934214 au
<S**2> : 1.0089
D( 12) --> S( 1) amplitude = 0.5663
S( 2) --> V( 9) amplitude = 0.6830 alpha
S( 2) --> V( 18) amplitude = -0.4370 alpha
Excited state 10: excitation energy (eV) = 4.9731
Total energy for state 10: -154.35504278 au
<S**2> : 1.0112
S( 2) --> V( 4) amplitude = 0.9780 alpha
Excited state 11: excitation energy (eV) = 5.0255
Total energy for state 11: -154.35311527 au
<S**2> : 1.0076
S( 2) --> V( 5) amplitude = 0.9938 alpha
Excited state 12: excitation energy (eV) = 5.3039
Total energy for state 12: -154.34288432 au
<S**2> : 1.0096
S( 2) --> V( 6) amplitude = 0.2645 alpha
S( 2) --> V( 7) amplitude = 0.9535 alpha
Excited state 13: excitation energy (eV) = 5.5361
Total energy for state 13: -154.33435281 au
<S**2> : 1.0095
S( 2) --> V( 6) amplitude = 0.9616 alpha
S( 2) --> V( 7) amplitude = -0.2669 alpha
Excited state 14: excitation energy (eV) = 5.8145
Total energy for state 14: -154.32412057 au
<S**2> : 1.0110
S( 2) --> V( 2) amplitude = -0.2046 alpha
S( 2) --> V( 8) amplitude = 0.8946 alpha
S( 2) --> V( 16) amplitude = 0.3378 alpha
Excited state 15: excitation energy (eV) = 6.2087
Total energy for state 15: -154.30963384 au
<S**2> : 1.0277
D( 11) --> S( 1) amplitude = -0.9785
Excited state 16: excitation energy (eV) = 6.2716
Total energy for state 16: -154.30732128 au
<S**2> : 1.0031
S( 2) --> V( 10) amplitude = 0.9876 alpha
Excited state 17: excitation energy (eV) = 6.3246
Total energy for state 17: -154.30537622 au
<S**2> : 1.0153
D( 10) --> S( 1) amplitude = -0.3735
D( 13) --> S( 2) amplitude = 0.7135
D( 13) --> V( 12) amplitude = -0.1596
S( 1) --> V( 2) amplitude = 0.5296 alpha
Excited state 18: excitation energy (eV) = 6.3596
Total energy for state 18: -154.30408896 au
<S**2> : 1.0157
D( 10) --> S( 1) amplitude = 0.2529
D( 13) --> S( 2) amplitude = -0.4801
S( 1) --> V( 2) amplitude = 0.7664 alpha
S( 2) --> V( 11) amplitude = -0.2396 alpha
Excited state 19: excitation energy (eV) = 6.3846
Total energy for state 19: -154.30317156 au
<S**2> : 1.0135
S( 1) --> V( 1) amplitude = 0.9775 alpha
Excited state 20: excitation energy (eV) = 6.5405
Total energy for state 20: -154.29744042 au
<S**2> : 1.0052
S( 2) --> S( 2) amplitude = 0.2007 alpha
S( 2) --> V( 12) amplitude = 0.9727 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 4.58s
System time 0.00s
Wall time 10.09s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.615 -10.615 -10.614 -10.614 -1.010 -0.797 -0.717 -0.607
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.604 -0.475 -0.465 -0.464 -0.388 -0.277 -0.190
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.043 0.043 0.048 0.067 0.074 0.085 0.098 0.114
4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
0.118 0.120 0.127 0.135 0.181 0.187 0.198 0.201
2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u
0.215 0.233 0.255 0.296 0.305 0.323 0.392 0.393
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.643 0.651 0.740 0.742 0.751 0.759 0.775 0.815
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
0.842 0.902 0.922 0.934 0.992 1.012 1.084 1.099
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.144 1.266 1.304 1.364 1.364 1.436 1.586 1.653
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.708 1.717 1.830 1.993 2.116 2.116 2.176 2.354
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.405 2.491 2.541 2.591 2.669 2.758 2.849 3.062
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.154
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.607 -10.607 -10.606 -10.606 -0.979 -0.762 -0.687 -0.595
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.590 -0.467 -0.453 -0.379 -0.355
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.059 0.005 0.043 0.044 0.047 0.067 0.088 0.096
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.116 0.120 0.121 0.127 0.133 0.147 0.185 0.200
7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
0.204 0.232 0.236 0.240 0.257 0.307 0.319 0.326
6 B2u 7 B3u 5 B1g 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
0.398 0.400 0.646 0.675 0.746 0.761 0.779 0.790
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.819 0.852 0.855 0.913 0.927 0.944 1.000 1.018
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.093 1.104 1.156 1.276 1.310 1.372 1.404 1.483
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.630 1.693 1.717 1.732 1.844 2.024 2.133 2.153
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.208 2.392 2.442 2.507 2.577 2.597 2.688 2.790
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.865 3.068 3.161
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.211405 0.532314
2 C -0.211405 0.532314
3 C -0.211405 0.532314
4 C -0.211405 0.532314
5 H 0.211405 -0.032314
6 H 0.211405 -0.032314
7 H 0.211405 -0.032314
8 H 0.211405 -0.032314
--------------------------------------------------------
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 -20.8037 XY -0.0000 YY -22.7256
XZ -0.0000 YZ 0.0000 ZZ -27.7657
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 -135.3127 XXXY -0.0000 XXYY -33.4783
XYYY -0.0000 YYYY -118.3469 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.5398 XYZZ 0.0000 YYZZ -31.1759
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.1959
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:53:002021MonJan2515:53:002021\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: 15.22s(wall), 8.82s(cpu)
Mon Jan 25 15:53:00 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BHHLYP
$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 = BHHLYP
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

492
SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log Normal file
View File

@ -0,0 +1,492 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_bhhlyp_avdz.inp
qchem AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/
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 Mon Jan 25 11:39:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40368//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
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 -155.6415102804 2.64e-02
2 -154.5114635744 1.99e-03
3 -154.5300312937 1.50e-03
4 -154.5504867245 1.67e-04
5 -154.5507859606 2.12e-05
6 -154.5507936401 8.16e-06
7 -154.5507953483 1.76e-06
8 -154.5507954251 3.09e-07
9 -154.5507954297 5.46e-08
10 -154.5507954281 9.22e-09
11 -154.5507954295 1.21e-09
12 -154.5507954322 2.43e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 10.79s wall 11.00s
<S^2> = 2.008100031
SCF energy in the final basis set = -154.5507954322
Total energy in the final basis set = -154.5507954322
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 0.011671 0.001115
2 0 20 0.003462 0.000740
3 0 20 0.002754 0.001704
4 2 18 0.001004 0.000498
5 8 12 0.001314 0.001029
6 12 8 0.000477 0.000219
7 14 6 0.000138 0.000051
8 17 3 0.000028 0.000014
9 18 2 0.000008 0.000002
10 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) = -1.0249
Total energy for state 1: -154.58846058 au
<S**2> : 0.0278
S( 2) --> S( 1) amplitude = 0.9751 alpha
Excited state 2: excitation energy (eV) = 0.5216
Total energy for state 2: -154.53162567 au
<S**2> : 2.0161
S( 1) --> S( 1) amplitude = 0.6751 alpha
S( 2) --> S( 2) amplitude = 0.7079 alpha
S( 2) --> V( 13) amplitude = -0.1705 alpha
Excited state 3: excitation energy (eV) = 1.7186
Total energy for state 3: -154.48763952 au
<S**2> : 0.0245
S( 1) --> S( 1) amplitude = 0.7239 alpha
S( 2) --> S( 2) amplitude = -0.6757 alpha
Excited state 4: excitation energy (eV) = 3.3968
Total energy for state 4: -154.42596430 au
<S**2> : 0.0401
S( 1) --> S( 2) amplitude = 0.9546 alpha
S( 1) --> V( 13) amplitude = -0.2057 alpha
S( 2) --> S( 1) amplitude = -0.1742 alpha
Excited state 5: excitation energy (eV) = 3.6057
Total energy for state 5: -154.41828670 au
<S**2> : 1.0097
S( 2) --> V( 1) amplitude = 0.9800 alpha
S( 2) --> V( 16) amplitude = 0.1822 alpha
Excited state 6: excitation energy (eV) = 3.9078
Total energy for state 6: -154.40718557 au
<S**2> : 1.0103
S( 2) --> V( 2) amplitude = 0.9278 alpha
S( 2) --> V( 7) amplitude = -0.3009 alpha
Excited state 7: excitation energy (eV) = 4.0380
Total energy for state 7: -154.40240309 au
<S**2> : 1.0103
S( 2) --> V( 3) amplitude = 0.9661 alpha
S( 2) --> V( 9) amplitude = -0.2185 alpha
Excited state 8: excitation energy (eV) = 4.3736
Total energy for state 8: -154.39006840 au
<S**2> : 1.0195
D( 13) --> S( 1) amplitude = -0.9724
Excited state 9: excitation energy (eV) = 4.7029
Total energy for state 9: -154.37796814 au
<S**2> : 1.0102
S( 2) --> V( 4) amplitude = 0.9584 alpha
S( 2) --> V( 12) amplitude = 0.2536 alpha
Excited state 10: excitation energy (eV) = 4.7925
Total energy for state 10: -154.37467341 au
<S**2> : 1.0092
D( 12) --> S( 1) amplitude = 0.5567
S( 2) --> V( 11) amplitude = 0.6598 alpha
S( 2) --> V( 20) amplitude = 0.4783 alpha
Excited state 11: excitation energy (eV) = 4.8680
Total energy for state 11: -154.37189848 au
<S**2> : 1.0084
S( 2) --> V( 5) amplitude = 0.9950 alpha
Excited state 12: excitation energy (eV) = 5.1207
Total energy for state 12: -154.36261306 au
<S**2> : 1.0098
S( 2) --> V( 6) amplitude = 0.2654 alpha
S( 2) --> V( 8) amplitude = 0.9381 alpha
Excited state 13: excitation energy (eV) = 5.3637
Total energy for state 13: -154.35368414 au
<S**2> : 1.0112
S( 2) --> V( 2) amplitude = 0.3094 alpha
S( 2) --> V( 7) amplitude = 0.8408 alpha
S( 2) --> V( 18) amplitude = -0.1881 alpha
S( 2) --> V( 19) amplitude = -0.3568 alpha
Excited state 14: excitation energy (eV) = 5.4238
Total energy for state 14: -154.35147285 au
<S**2> : 1.0100
S( 2) --> V( 6) amplitude = 0.9582 alpha
S( 2) --> V( 8) amplitude = -0.2701 alpha
Excited state 15: excitation energy (eV) = 5.9431
Total energy for state 15: -154.33239095 au
<S**2> : 1.0122
S( 1) --> V( 1) amplitude = 0.9630 alpha
S( 1) --> V( 16) amplitude = 0.1859 alpha
Excited state 16: excitation energy (eV) = 6.0679
Total energy for state 16: -154.32780316 au
<S**2> : 1.0101
S( 2) --> V( 3) amplitude = 0.2174 alpha
S( 2) --> V( 9) amplitude = 0.9538 alpha
Excited state 17: excitation energy (eV) = 6.0899
Total energy for state 17: -154.32699502 au
<S**2> : 1.0040
S( 2) --> V( 10) amplitude = 0.9880 alpha
Excited state 18: excitation energy (eV) = 6.1663
Total energy for state 18: -154.32418693 au
<S**2> : 1.0292
D( 11) --> S( 1) amplitude = -0.9751
Excited state 19: excitation energy (eV) = 6.1893
Total energy for state 19: -154.32334278 au
<S**2> : 1.0149
D( 10) --> S( 1) amplitude = -0.2381
D( 13) --> S( 2) amplitude = -0.4530
S( 1) --> V( 2) amplitude = 0.7759 alpha
S( 1) --> V( 7) amplitude = -0.2880 alpha
Excited state 20: excitation energy (eV) = 6.2242
Total energy for state 20: -154.32206158 au
<S**2> : 1.0182
D( 10) --> S( 1) amplitude = 0.3897
D( 13) --> S( 2) amplitude = 0.7268
D( 13) --> V( 13) amplitude = -0.1599
S( 1) --> V( 2) amplitude = 0.4851 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 26.93s
System time 0.00s
Wall time 30.44s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.618 -10.618 -10.617 -10.617 -1.010 -0.798 -0.717 -0.606
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.014 0.023 0.024 0.042 0.070 0.076 0.088 0.093
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.097 0.103 0.107 0.114 0.122 0.132 0.134 0.135
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.161 0.170 0.195 0.203 0.221 0.240 0.277 0.280
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.298 0.310 0.332 0.340 0.348 0.351 0.377 0.383
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
0.390 0.390 0.426 0.439 0.457 0.499 0.500 0.502
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u
0.521 0.527 0.529 0.544 0.552 0.582 0.598 0.599
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.636 0.640 0.660 0.664 0.681 0.730 0.744 0.753
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.764 0.782 0.850 0.869 0.909 0.919 0.931 0.966
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.988 1.026 1.042 1.147 1.170 1.208 1.239 1.276
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.328 1.355 1.366 1.425 1.445 1.460 1.495 1.523
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.548 1.568 1.601 1.637 1.656 1.662 1.683 1.730
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.752 1.793 1.859 1.946 1.958 1.995 2.021 2.052
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.062 2.083 2.166 2.190 2.291 2.436 2.507 2.530
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.539 2.542 2.550 2.691 2.803 3.260 3.368 3.434
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.211
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.610 -10.610 -10.609 -10.609 -0.980 -0.762 -0.687 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.466 -0.453 -0.378 -0.358
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.013 0.022 0.024 0.041 0.078 0.087
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.095 0.096 0.102 0.114 0.115 0.124 0.130 0.131
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
0.134 0.135 0.168 0.203 0.208 0.211 0.223 0.242
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.286 0.288 0.299 0.314 0.334 0.344 0.347 0.353
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.383 0.388 0.396 0.408 0.431 0.455 0.458 0.503
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
0.504 0.507 0.529 0.541 0.544 0.547 0.559 0.598
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
0.605 0.608 0.637 0.641 0.663 0.668 0.714 0.747
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.748 0.757 0.779 0.802 0.851 0.876 0.934 0.935
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
0.941 0.971 0.999 1.030 1.049 1.149 1.171 1.217
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.256 1.305 1.349 1.358 1.368 1.434 1.457 1.464
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.504 1.524 1.570 1.583 1.621 1.642 1.683 1.684
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.704 1.753 1.767 1.795 1.869 1.949 1.962 2.004
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.024 2.072 2.094 2.098 2.169 2.208 2.302 2.438
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.527 2.534 2.542 2.552 2.553 2.700 2.807 3.270
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.381 3.443 4.221
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.379046 0.561007
2 C 0.379046 0.561007
3 C 0.379046 0.561007
4 C 0.379046 0.561007
5 H -0.379046 -0.061007
6 H -0.379046 -0.061007
7 H -0.379046 -0.061007
8 H -0.379046 -0.061007
--------------------------------------------------------
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 -20.8912 XY -0.0000 YY -22.7909
XZ 0.0000 YZ 0.0000 ZZ -27.5079
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 -135.9971 XXXY 0.0000 XXYY -32.9378
XYYY 0.0000 YYYY -118.4898 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9119 XYZZ 0.0000 YYZZ -30.3191
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1965
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:40:032021MonJan2511:40:032021\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: 41.68s(wall), 37.87s(cpu)
Mon Jan 25 11:40:03 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/bhhlyp/AVQZ/CBD_sf_td_bhhlyp_avqz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BHHLYP
$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 = BHHLYP
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/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BHHLYP
$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 = BHHLYP
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

574
SF-TDDFT/bhhlyp/AVTZ/CBD_sf_td_bhhlyp_avtz.log Normal file
View File

@ -0,0 +1,574 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_bhhlyp_avtz.inp
qchem AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_bhhlyp_avtz.inp_40806.0 /mnt/beegfs/tmpdir/qchem40806/
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 Mon Jan 25 11:41:49 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40806//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 LYP
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 -155.6487413364 1.23e-02
2 -154.5475667217 9.91e-04
3 -154.5663864362 7.61e-04
4 -154.5892396056 8.79e-05
5 -154.5895907495 1.17e-05
6 -154.5895994422 4.07e-06
7 -154.5896012313 1.04e-06
8 -154.5896013325 2.06e-07
9 -154.5896013652 3.78e-08
10 -154.5896013569 6.22e-09
11 -154.5896013582 1.74e-09
12 -154.5896013904 2.58e-09
13 -154.5896013595 1.35e-09
14 -154.5896013964 1.93e-09
15 -154.5896013579 2.40e-09
16 -154.5896013222 6.06e-09
17 -154.5896013781 8.54e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 131.57s wall 132.00s
<S^2> = 2.008683796
SCF energy in the final basis set = -154.5896013781
Total energy in the final basis set = -154.5896013781
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 0.007466 0.000725
2 0 20 0.001862 0.000439
3 0 20 0.000655 0.000241
4 4 16 0.000972 0.000620
5 9 11 0.000228 0.000116
6 12 8 0.000250 0.000152
7 15 5 0.000094 0.000044
8 18 2 0.000026 0.000013
9 18 2 0.000009 0.000002
10 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) = -1.0049
Total energy for state 1: -154.62653050 au
<S**2> : 0.0285
S( 2) --> S( 1) amplitude = 0.9751 alpha
Excited state 2: excitation energy (eV) = 0.5353
Total energy for state 2: -154.56992978 au
<S**2> : 2.0172
S( 1) --> S( 1) amplitude = -0.6738 alpha
S( 2) --> S( 2) amplitude = 0.7060 alpha
S( 2) --> V( 13) amplitude = -0.1747 alpha
Excited state 3: excitation energy (eV) = 1.7268
Total energy for state 3: -154.52614082 au
<S**2> : 0.0256
S( 1) --> S( 1) amplitude = 0.7248 alpha
S( 2) --> S( 2) amplitude = 0.6724 alpha
Excited state 4: excitation energy (eV) = 3.4097
Total energy for state 4: -154.46429559 au
<S**2> : 0.0410
S( 1) --> S( 2) amplitude = 0.9509 alpha
S( 1) --> V( 13) amplitude = -0.2135 alpha
S( 2) --> S( 1) amplitude = 0.1739 alpha
Excited state 5: excitation energy (eV) = 3.5908
Total energy for state 5: -154.45764082 au
<S**2> : 1.0102
S( 2) --> V( 1) amplitude = 0.9709 alpha
S( 2) --> V( 14) amplitude = 0.2230 alpha
Excited state 6: excitation energy (eV) = 3.8986
Total energy for state 6: -154.44633207 au
<S**2> : 1.0107
S( 2) --> V( 2) amplitude = 0.9143 alpha
S( 2) --> V( 7) amplitude = 0.3359 alpha
Excited state 7: excitation energy (eV) = 4.0192
Total energy for state 7: -154.44189907 au
<S**2> : 1.0108
S( 2) --> V( 3) amplitude = 0.9535 alpha
S( 2) --> V( 9) amplitude = 0.2691 alpha
Excited state 8: excitation energy (eV) = 4.3732
Total energy for state 8: -154.42888836 au
<S**2> : 1.0203
D( 13) --> S( 1) amplitude = 0.9719
Excited state 9: excitation energy (eV) = 4.6574
Total energy for state 9: -154.41844527 au
<S**2> : 1.0091
S( 2) --> V( 5) amplitude = 0.9942 alpha
Excited state 10: excitation energy (eV) = 4.6685
Total energy for state 10: -154.41803597 au
<S**2> : 1.0106
S( 2) --> V( 4) amplitude = 0.9455 alpha
S( 2) --> V( 11) amplitude = -0.2956 alpha
Excited state 11: excitation energy (eV) = 4.7988
Total energy for state 11: -154.41324803 au
<S**2> : 1.0098
D( 12) --> S( 1) amplitude = -0.5529
S( 2) --> V( 12) amplitude = 0.5793 alpha
S( 2) --> V( 20) amplitude = 0.5656 alpha
Excited state 12: excitation energy (eV) = 4.9708
Total energy for state 12: -154.40692755 au
<S**2> : 1.0102
S( 2) --> V( 6) amplitude = 0.2265 alpha
S( 2) --> V( 8) amplitude = 0.9378 alpha
S( 2) --> V( 22) amplitude = 0.1761 alpha
Excited state 13: excitation energy (eV) = 5.2352
Total energy for state 13: -154.39721213 au
<S**2> : 1.0103
S( 2) --> V( 6) amplitude = 0.9648 alpha
S( 2) --> V( 8) amplitude = -0.2298 alpha
Excited state 14: excitation energy (eV) = 5.2770
Total energy for state 14: -154.39567669 au
<S**2> : 1.0115
S( 2) --> V( 2) amplitude = -0.3471 alpha
S( 2) --> V( 7) amplitude = 0.7897 alpha
S( 2) --> V( 15) amplitude = 0.1629 alpha
S( 2) --> V( 18) amplitude = 0.1512 alpha
S( 2) --> V( 19) amplitude = 0.4192 alpha
Excited state 15: excitation energy (eV) = 5.7699
Total energy for state 15: -154.37756038 au
<S**2> : 1.0046
S( 2) --> V( 10) amplitude = 0.9870 alpha
Excited state 16: excitation energy (eV) = 5.8076
Total energy for state 16: -154.37617485 au
<S**2> : 1.0106
S( 2) --> V( 3) amplitude = -0.2785 alpha
S( 2) --> V( 9) amplitude = 0.9381 alpha
S( 2) --> V( 23) amplitude = -0.1593 alpha
Excited state 17: excitation energy (eV) = 5.9046
Total energy for state 17: -154.37261062 au
<S**2> : 1.0061
S( 2) --> S( 2) amplitude = 0.2135 alpha
S( 2) --> V( 13) amplitude = 0.9681 alpha
Excited state 18: excitation energy (eV) = 5.9148
Total energy for state 18: -154.37223716 au
<S**2> : 1.0133
S( 1) --> V( 1) amplitude = 0.9281 alpha
S( 1) --> V( 14) amplitude = 0.2248 alpha
S( 2) --> V( 4) amplitude = 0.1566 alpha
S( 2) --> V( 11) amplitude = 0.2131 alpha
Excited state 19: excitation energy (eV) = 6.1485
Total energy for state 19: -154.36364706 au
<S**2> : 1.0295
D( 11) --> S( 1) amplitude = 0.9524
S( 2) --> V( 11) amplitude = -0.1811 alpha
Excited state 20: excitation energy (eV) = 6.1761
Total energy for state 20: -154.36263554 au
<S**2> : 1.0152
D( 10) --> S( 1) amplitude = 0.1896
D( 13) --> S( 2) amplitude = -0.3685
S( 1) --> V( 2) amplitude = 0.7982 alpha
S( 1) --> V( 7) amplitude = 0.3286 alpha
S( 2) --> V( 16) amplitude = 0.1817 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 575.43s
System time 0.00s
Wall time 583.28s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.608 -10.608 -10.607 -10.607 -1.007 -0.796 -0.715 -0.605
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.010 0.019 0.020 0.036 0.062 0.069 0.075 0.081
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u
0.083 0.086 0.089 0.092 0.101 0.106 0.112 0.114
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.132 0.149 0.169 0.176 0.187 0.201 0.224 0.225
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g
0.229 0.246 0.264 0.268 0.279 0.281 0.284 0.284
3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 4 B1u 11 Ag
0.287 0.300 0.326 0.334 0.338 0.342 0.343 0.378
3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u
0.382 0.391 0.408 0.410 0.423 0.427 0.436 0.439
13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u
0.444 0.457 0.457 0.458 0.480 0.500 0.509 0.514
4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g
0.525 0.542 0.575 0.589 0.614 0.644 0.653 0.662
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u
0.669 0.669 0.670 0.682 0.711 0.745 0.760 0.784
14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u
0.801 0.806 0.812 0.842 0.847 0.848 0.849 0.861
8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u
0.875 0.879 0.918 0.924 0.928 0.938 0.957 0.961
16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u
0.970 1.008 1.009 1.011 1.015 1.034 1.052 1.076
17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u
1.076 1.094 1.094 1.111 1.119 1.150 1.150 1.152
18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g
1.167 1.187 1.232 1.236 1.278 1.289 1.293 1.310
21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag
1.321 1.344 1.369 1.415 1.421 1.430 1.438 1.469
9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g
1.476 1.549 1.570 1.572 1.599 1.608 1.656 1.671
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.673 1.683 1.711 1.729 1.744 1.752 1.785 1.806
25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u
1.821 1.834 1.850 1.855 1.896 1.921 1.946 1.952
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g
1.953 2.017 2.024 2.091 2.092 2.122 2.185 2.210
12 Au 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.220 2.243 2.268 2.290 2.445 2.545 2.564 2.672
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.779 2.788 2.825 2.858 2.915 2.939 2.966 2.985
31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u
3.003 3.005 3.036 3.095 3.111 3.114 3.137 3.226
33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.252 3.291 3.298 3.314 3.325 3.328 3.360 3.361
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.392 3.406 3.437 3.484 3.527 3.548 3.571 3.576
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g
3.578 3.636 3.655 3.665 3.687 3.716 3.746 3.766
34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u
3.813 3.836 3.847 3.848 3.870 3.887 3.952 3.953
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.968 3.987 3.998 4.056 4.103 4.105 4.143 4.151
35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u
4.239 4.278 4.348 4.372 4.372 4.400 4.406 4.414
36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u
4.452 4.575 4.630 4.670 4.698 4.809 4.820 4.836
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.848 4.854 4.922 4.936 4.964 5.030 5.146 5.244
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.259 5.308 5.445 5.460 5.492 5.508 5.589 5.791
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.849 5.859 5.950 6.144 6.163 6.502 6.699 6.718
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.419 14.320 16.538 16.969 17.004
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-10.600 -10.600 -10.599 -10.599 -0.978 -0.761 -0.686 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.467 -0.454 -0.378 -0.359
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.009 0.019 0.020 0.036 0.063 0.073
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.082 0.082 0.086 0.094 0.102 0.103 0.103 0.106
5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag
0.111 0.114 0.147 0.175 0.178 0.184 0.187 0.203
6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.227 0.230 0.230 0.245 0.264 0.270 0.282 0.284
8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g
0.285 0.291 0.291 0.301 0.333 0.339 0.343 0.347
11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g
0.362 0.378 0.381 0.389 0.414 0.418 0.431 0.435
3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag
0.436 0.443 0.447 0.459 0.460 0.462 0.490 0.498
5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au
0.518 0.518 0.532 0.543 0.575 0.588 0.613 0.645
11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.653 0.663 0.671 0.672 0.677 0.697 0.716 0.746
16 Ag 15 B2u 15 B3u 14 B1g 6 B2g 6 B3g 17 Ag 16 B3u
0.775 0.799 0.811 0.816 0.820 0.845 0.848 0.850
6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.852 0.862 0.883 0.883 0.922 0.934 0.939 0.945
18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g
0.965 0.967 0.974 1.010 1.014 1.017 1.018 1.042
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au
1.054 1.076 1.077 1.097 1.097 1.127 1.134 1.156
22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g
1.157 1.158 1.167 1.187 1.233 1.246 1.280 1.290
10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g
1.296 1.315 1.331 1.350 1.372 1.419 1.427 1.434
22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u
1.447 1.493 1.497 1.551 1.575 1.583 1.606 1.616
12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.671 1.677 1.682 1.693 1.713 1.735 1.754 1.770
11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u
1.792 1.808 1.837 1.847 1.854 1.863 1.902 1.929
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.955 1.959 1.960 2.029 2.030 2.094 2.101 2.126
27 B2u 12 Au 26 B1g 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.199 2.215 2.243 2.243 2.273 2.296 2.464 2.570
13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u
2.574 2.675 2.783 2.799 2.831 2.888 2.925 2.956
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.996 3.005 3.011 3.014 3.065 3.112 3.115 3.128
15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u
3.148 3.246 3.261 3.300 3.313 3.329 3.331 3.346
34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g
3.365 3.375 3.412 3.424 3.453 3.498 3.536 3.555
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.582 3.585 3.592 3.650 3.673 3.681 3.707 3.725
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.754 3.772 3.823 3.852 3.855 3.861 3.883 3.912
17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g
3.954 3.957 3.985 3.999 4.002 4.059 4.112 4.129
37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au
4.157 4.161 4.250 4.281 4.358 4.377 4.379 4.415
38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u
4.418 4.422 4.456 4.579 4.632 4.684 4.700 4.810
21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.823 4.844 4.849 4.865 4.921 4.935 4.981 5.032
21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
5.149 5.247 5.270 5.318 5.451 5.462 5.493 5.511
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.592 5.792 5.852 5.862 5.963 6.147 6.163 6.504
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.700 6.722 7.421 14.327 16.544 16.976 17.012
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 -0.507559 0.531785
2 C -0.507559 0.531785
3 C -0.507559 0.531785
4 C -0.507559 0.531785
5 H 0.507559 -0.031785
6 H 0.507559 -0.031785
7 H 0.507559 -0.031785
8 H 0.507559 -0.031785
--------------------------------------------------------
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 -20.8309 XY 0.0000 YY -22.7109
XZ 0.0000 YZ 0.0000 ZZ -27.4619
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 -134.8883 XXXY -0.0000 XXYY -32.9396
XYYY 0.0000 YYYY -117.2031 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9313 XYZZ -0.0000 YYZZ -30.2618
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.6760
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:53:452021MonJan2511:53:452021\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: 716.12s(wall), 707.51s(cpu)
Mon Jan 25 11:53:45 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

11
SF-TDDFT/bhhlyp/q_chem Executable file
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@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_bhhlyp_6_31G_d.log

32
SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp Normal file
View File

@ -0,0 +1,32 @@
$comment
SF-BLYP
$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 = BLYP
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

439
SF-TDDFT/blyp/6-31+G_d/CBD_sf_td_blyp_6_31G_d.log Normal file
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@ -0,0 +1,439 @@
Running Job 1 of 1 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp
qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp_45266.0 /mnt/beegfs/tmpdir/qchem45266/
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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 Mon Jan 25 15:51:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45266//
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-BLYP
$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 = BLYP
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: B88 Correlation: LYP
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 -155.2449136231 3.91e-02
2 -154.4698365960 4.93e-03
3 -154.3575455127 7.40e-03
4 -154.5659253726 3.72e-04
5 -154.5663634450 7.34e-05
6 -154.5663835447 1.16e-05
7 -154.5663841933 2.35e-06
8 -154.5663842224 7.16e-07
9 -154.5663842252 1.09e-07
10 -154.5663842254 1.54e-08
11 -154.5663842258 8.11e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.74s wall 4.00s
<S^2> = 2.003461153
SCF energy in the final basis set = -154.5663842258
Total energy in the final basis set = -154.5663842258
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 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5536
Total energy for state 1: -154.58672843 au
<S**2> : 0.0065
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.2750
Total energy for state 2: -154.51952874 au
<S**2> : 1.0035
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3729
Total energy for state 3: -154.51593258 au
<S**2> : 1.0035
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 3.2015
Total energy for state 4: -154.44873289 au
<S**2> : 0.0109
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.4326
Total energy for state 5: -154.44023791 au
<S**2> : 1.0034
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.4878
Total energy for state 6: -154.43820955 au
<S**2> : 1.0034
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 3.6707
Total energy for state 7: -154.43148986 au
<S**2> : 1.0034
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 3.9386
Total energy for state 8: -154.42164278 au
<S**2> : 1.0064
D( 13) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 4.1630
Total energy for state 9: -154.41339629 au
<S**2> : 1.0033
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.7323
Total energy for state 10: -154.39247644 au
<S**2> : 1.0028
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 4.8666
Total energy for state 11: -154.38753935 au
<S**2> : 1.0035
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 4.9918
Total energy for state 12: -154.38293887 au
<S**2> : 1.0035
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 5.1806
Total energy for state 13: -154.37600022 au
<S**2> : 1.0034
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 5.3339
Total energy for state 14: -154.37036790 au
<S**2> : 1.0034
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 5.3591
Total energy for state 15: -154.36944205 au
<S**2> : 1.0034
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 5.4143
Total energy for state 16: -154.36741370 au
<S**2> : 1.0034
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 5.4827
Total energy for state 17: -154.36489895 au
<S**2> : 1.0055
D( 12) --> S( 1) amplitude = 1.0000
Excited state 18: excitation energy (eV) = 5.5971
Total energy for state 18: -154.36069401 au
<S**2> : 1.0034
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 5.7000
Total energy for state 19: -154.35691403 au
<S**2> : 1.0007
S( 2) --> V( 10) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 5.7576
Total energy for state 20: -154.35479736 au
<S**2> : 1.0065
D( 11) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.06s
System time 0.00s
Wall time 0.45s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.942 -9.942 -9.942 -9.942 -0.800 -0.617 -0.552 -0.470
1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag
-0.466 -0.355 -0.350 -0.340 -0.283 -0.189 -0.118
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.007 0.008 0.017 0.019 0.034 0.051 0.065 0.068
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 7 Ag
0.074 0.085 0.092 0.103 0.139 0.141 0.157 0.162
5 B3u 2 B2g 2 B3g 5 B2u 2 Au 6 B3u 4 B1g 7 B3u
0.165 0.182 0.188 0.226 0.233 0.245 0.294 0.310
6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u 7 B1g 8 B2u
0.540 0.545 0.619 0.622 0.634 0.651 0.654 0.690
8 B1g 9 Ag 9 B3u 3 B1u 3 B2g 3 B3g 10 Ag 3 Au
0.704 0.784 0.785 0.810 0.852 0.873 0.970 0.978
9 B2u 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.028 1.129 1.150 1.221 1.225 1.294 1.432 1.499
11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g
1.542 1.580 1.655 1.817 1.937 1.941 1.998 2.168
13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au
2.221 2.298 2.352 2.394 2.480 2.573 2.646 2.852
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
2.941
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.936 -9.936 -9.935 -9.935 -0.782 -0.597 -0.535 -0.464
1 B3u 1 Ag 1 B1g 1 B2u 2 Ag 2 B3u 2 B2u 3 Ag
-0.455 -0.348 -0.339 -0.294 -0.275
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.138 -0.071 0.008 0.010 0.017 0.035 0.056 0.061
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au
0.066 0.073 0.078 0.092 0.103 0.104 0.151 0.157
6 Ag 7 Ag 5 B3u 2 B2g 5 B2u 2 B3g 6 B3u 4 B1g
0.157 0.167 0.171 0.188 0.189 0.238 0.243 0.247
2 Au 7 B3u 6 B2u 5 B1g 8 Ag 7 B2u 6 B1g 8 B3u
0.303 0.316 0.550 0.561 0.625 0.654 0.658 0.668
7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 3 B1u 10 Ag 3 B2g
0.688 0.714 0.726 0.791 0.796 0.818 0.859 0.879
3 B3g 9 B2u 3 Au 9 B1g 11 Ag 10 B3u 10 B1g 10 B2u
0.983 0.986 1.043 1.142 1.159 1.233 1.258 1.331
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.469 1.535 1.551 1.603 1.671 1.852 1.956 1.980
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.035 2.212 2.263 2.317 2.395 2.402 2.505 2.618
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.669 2.861 2.951
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.165378 0.527266
2 C -0.165378 0.527266
3 C -0.165378 0.527266
4 C -0.165378 0.527266
5 H 0.165378 -0.027266
6 H 0.165378 -0.027266
7 H 0.165378 -0.027266
8 H 0.165378 -0.027266
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X -0.0000 Y -0.0000 Z -0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.4013 XY -0.0000 YY -23.2850
XZ -0.0000 YZ 0.0000 ZZ -27.6781
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 -140.6356 XXXY -0.0000 XXYY -36.6319
XYYY -0.0000 YYYY -123.6595 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -34.4243 XYZZ -0.0000 YYZZ -32.2523
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -39.8351
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonJan2515:51:082021MonJan2515:51:082021\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: 4.69s(wall), 3.90s(cpu)
Mon Jan 25 15:51:08 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BLYP
$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 = BLYP
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

457
SF-TDDFT/blyp/AVDZ/CBD_sf_td_blyp_avdz.log Normal file
View File

@ -0,0 +1,457 @@
Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp
qchem AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jan 24 15:43:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29174//
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-BLYP
$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 = BLYP
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: B88 Correlation: LYP
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 -155.2549321324 2.53e-02
2 -154.4526026441 3.55e-03
3 -154.2768266813 5.60e-03
4 -154.5790127760 2.70e-04
5 -154.5796338100 6.40e-05
6 -154.5796716141 1.02e-05
7 -154.5796728074 2.15e-06
8 -154.5796728689 7.29e-07
9 -154.5796728740 1.03e-07
10 -154.5796728742 1.31e-08
11 -154.5796728757 8.92e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 8.77s wall 9.00s
<S^2> = 2.003481870
SCF energy in the final basis set = -154.5796728757
Total energy in the final basis set = -154.5796728757
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 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5856
Total energy for state 1: -154.60119345 au
<S**2> : 0.0065
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.2422
Total energy for state 2: -154.53402465 au
<S**2> : 1.0035
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3419
Total energy for state 3: -154.53035995 au
<S**2> : 1.0035
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 3.0002
Total energy for state 4: -154.46941586 au
<S**2> : 1.0035
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.1696
Total energy for state 5: -154.46319114 au
<S**2> : 0.0104
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.2701
Total energy for state 6: -154.45949982 au
<S**2> : 1.0034
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 3.3776
Total energy for state 7: -154.45554788 au
<S**2> : 1.0034
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 3.8302
Total energy for state 8: -154.43891498 au
<S**2> : 1.0064
D( 13) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 3.8820
Total energy for state 9: -154.43701324 au
<S**2> : 1.0034
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 4.5713
Total energy for state 10: -154.41168210 au
<S**2> : 1.0029
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 4.7771
Total energy for state 11: -154.40411804 au
<S**2> : 1.0035
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 4.8174
Total energy for state 12: -154.40263747 au
<S**2> : 1.0034
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 4.8915
Total energy for state 13: -154.39991265 au
<S**2> : 1.0034
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 4.9277
Total energy for state 14: -154.39858235 au
<S**2> : 1.0035
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 4.9326
Total energy for state 15: -154.39840325 au
<S**2> : 1.0034
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 5.1976
Total energy for state 16: -154.38866632 au
<S**2> : 1.0034
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 5.3051
Total energy for state 17: -154.38471438 au
<S**2> : 1.0034
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 5.4090
Total energy for state 18: -154.38089535 au
<S**2> : 1.0035
S( 2) --> V( 10) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 5.4372
Total energy for state 19: -154.37986086 au
<S**2> : 1.0054
D( 12) --> S( 1) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 5.5416
Total energy for state 20: -154.37602222 au
<S**2> : 1.0012
S( 2) --> V( 11) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.11s
System time 0.00s
Wall time 0.23s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.945 -9.945 -9.944 -9.944 -0.803 -0.618 -0.552 -0.469
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.465 -0.355 -0.352 -0.342 -0.283 -0.191 -0.120
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.011 -0.002 0.003 0.015 0.022 0.042 0.054 0.054
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
0.061 0.077 0.078 0.083 0.089 0.100 0.104 0.104
7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.126 0.132 0.147 0.167 0.183 0.184 0.212 0.222
2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.256 0.259 0.269 0.270 0.290 0.296 0.324 0.327
3 B1u 7 B1g 8 B1g 9 B3u 9 B2u 10 Ag 3 B2g 4 B1u
0.329 0.332 0.360 0.378 0.404 0.423 0.430 0.447
3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
0.454 0.455 0.460 0.475 0.489 0.495 0.525 0.530
4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.568 0.578 0.583 0.584 0.588 0.649 0.671 0.684
6 B1u 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g 4 Au 12 B1g
0.685 0.699 0.755 0.757 0.800 0.813 0.821 0.866
5 B3g 5 Au 13 B1g 14 B3u 6 B3g 6 B2g 14 B2u 14 B1g
0.867 0.927 0.928 1.032 1.078 1.094 1.129 1.155
15 B2u 15 Ag 15 B3u 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.206 1.233 1.242 1.293 1.317 1.326 1.361 1.396
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.420 1.433 1.473 1.510 1.512 1.525 1.543 1.581
7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g
1.611 1.653 1.711 1.804 1.807 1.839 1.865 1.889
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
1.900 1.926 2.012 2.031 2.128 2.264 2.338 2.355
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.357 2.360 2.380 2.522 2.623 3.090 3.177 3.242
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.013
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-9.938 -9.938 -9.938 -9.938 -0.785 -0.599 -0.534 -0.462
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.453 -0.348 -0.342 -0.297 -0.275
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.142 -0.075 -0.010 -0.000 0.004 0.022 0.048 0.055
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au
0.057 0.059 0.061 0.078 0.083 0.092 0.093 0.101
6 Ag 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u
0.105 0.107 0.140 0.140 0.146 0.172 0.184 0.190
6 B2u 8 Ag 7 B3u 2 Au 5 B1g 8 B3u 9 Ag 7 B2u
0.222 0.229 0.260 0.263 0.272 0.276 0.292 0.296
6 B1g 8 B2u 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag
0.328 0.334 0.339 0.343 0.362 0.388 0.408 0.428
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
0.438 0.452 0.465 0.470 0.473 0.476 0.497 0.509
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
0.535 0.540 0.578 0.587 0.588 0.591 0.594 0.669
12 B2u 5 B1u 14 Ag 13 B3u 11 B1g 13 B2u 6 B1u 5 B2g
0.684 0.690 0.702 0.716 0.759 0.766 0.824 0.826
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
0.835 0.872 0.874 0.935 0.937 1.039 1.082 1.106
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.155 1.181 1.224 1.239 1.246 1.305 1.330 1.333
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u
1.376 1.401 1.444 1.451 1.495 1.524 1.537 1.553
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.570 1.605 1.628 1.655 1.722 1.811 1.813 1.850
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.871 1.917 1.939 1.944 2.017 2.054 2.142 2.268
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.360 2.361 2.362 2.365 2.396 2.534 2.629 3.106
21 B3u 21 B2u 23 Ag 9 Au 22 B2u 22 B3u 21 B1g 22 B1g
3.197 3.258 4.031
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.570290 0.558802
2 C 0.570290 0.558802
3 C 0.570290 0.558802
4 C 0.570290 0.558802
5 H -0.570290 -0.058802
6 H -0.570290 -0.058802
7 H -0.570290 -0.058802
8 H -0.570290 -0.058802
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X -0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.6327 XY -0.0000 YY -23.4198
XZ 0.0000 YZ 0.0000 ZZ -27.2762
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 -141.8843 XXXY -0.0000 XXYY -35.9386
XYYY -0.0000 YYYY -123.8514 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.6120 XYZZ 0.0000 YYZZ -31.0842
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.7242
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:43:262021SunJan2415:43:262021\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: 9.56s(wall), 9.03s(cpu)
Sun Jan 24 15:43:26 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BLYP
$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 = BLYP
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

653
SF-TDDFT/blyp/AVQZ/CBD_sf_td_blyp_avqz.log Normal file
View File

@ -0,0 +1,653 @@
Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp
qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/
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,
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J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jan 24 16:02:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem30144//
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-BLYP
$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 = BLYP
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
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 C 1.4786832100 1.2700471500 -0.0000000000
2 C -1.4786832100 1.2700471500 0.0000000000
3 C 1.4786832100 -1.2700471500 -0.0000000000
4 C -1.4786832100 -1.2700471500 0.0000000000
5 H 2.9144823700 2.7099451800 -0.0000000000
6 H -2.9144823700 2.7099451800 0.0000000000
7 H 2.9144823700 -2.7099451800 -0.0000000000
8 H -2.9144823700 -2.7099451800 0.0000000000
----------------------------------------------------------------
Molecular Point Group D2h NOp = 8
Largest Abelian Subgroup D2h NOp = 8
Nuclear Repulsion Energy = 52.30311973 hartrees
There are 15 alpha and 13 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 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) 2.957366
C ( 3) 2.540094 3.898473
C ( 4) 3.898473 2.540094 2.957366
H ( 5) 2.033427 4.623117 4.231059 5.927921
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
H ( 7)
H ( 8) 5.828965
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000080 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: B88 Correlation: LYP
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 -153.1263261335 8.91e-04
2 -153.5452156012 5.32e-04
3 -152.6417330622 1.65e-03
4 -153.5830367118 3.22e-04
5 -153.6071388724 8.57e-05
6 -153.6085508821 2.05e-05
7 -153.6087831473 1.18e-05
8 -153.6089051396 7.73e-06
9 -153.6091467025 7.15e-06
10 -153.6093710352 4.32e-06
11 -153.6093748332 1.04e-06
12 -153.6093755735 5.06e-07
13 -153.6093745503 8.19e-08
14 -153.6093633733 5.38e-08
15 -153.6093646240 4.90e-08
16 -153.6093759635 5.83e-09
17 -153.6093744945 1.05e-08
18 -153.6093763595 1.94e-09
19 -153.6093766246 1.09e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 379.13s wall 379.00s
<S^2> = 2.186755313
SCF energy in the final basis set = -153.6093766246
Total energy in the final basis set = -153.6093766246
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 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.8664
Total energy for state 1: -153.57753874 au
<S**2> : 2.1284
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 0.8832
Total energy for state 2: -153.57691930 au
<S**2> : 1.1552
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.0115
Total energy for state 3: -153.57220622 au
<S**2> : 1.1655
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 1.0283
Total energy for state 4: -153.57158678 au
<S**2> : 0.1924
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 1.3724
Total energy for state 5: -153.55894301 au
<S**2> : 1.1536
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 1.3974
Total energy for state 6: -153.55802252 au
<S**2> : 1.1655
D( 13) --> S( 1) amplitude = 1.0000
Excited state 7: excitation energy (eV) = 1.4143
Total energy for state 7: -153.55740308 au
<S**2> : 1.1868
D( 13) --> S( 2) amplitude = 1.0000
Excited state 8: excitation energy (eV) = 1.4247
Total energy for state 8: -153.55702032 au
<S**2> : 2.1645
D( 12) --> S( 1) amplitude = 1.0000
Excited state 9: excitation energy (eV) = 1.4415
Total energy for state 9: -153.55640088 au
<S**2> : 1.1914
D( 12) --> S( 2) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 1.4479
Total energy for state 10: -153.55616547 au
<S**2> : 2.1118
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 1.5175
Total energy for state 11: -153.55361049 au
<S**2> : 1.1868
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 1.5222
Total energy for state 12: -153.55343618 au
<S**2> : 2.1073
D( 11) --> S( 1) amplitude = 1.0000
Excited state 13: excitation energy (eV) = 1.5391
Total energy for state 13: -153.55281674 au
<S**2> : 1.1342
D( 11) --> S( 2) amplitude = 1.0000
Excited state 14: excitation energy (eV) = 1.5931
Total energy for state 14: -153.55083295 au
<S**2> : 1.1489
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 1.7810
Total energy for state 15: -153.54392583 au
<S**2> : 2.1496
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 1.9034
Total energy for state 16: -153.53942679 au
<S**2> : 0.1907
D( 13) --> V( 1) amplitude = 1.0000
Excited state 17: excitation energy (eV) = 1.9261
Total energy for state 17: -153.53859331 au
<S**2> : 1.1868
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 1.9307
Total energy for state 18: -153.53842459 au
<S**2> : 1.1898
D( 12) --> V( 1) amplitude = 1.0000
Excited state 19: excitation energy (eV) = 1.9790
Total energy for state 19: -153.53664925 au
<S**2> : 1.1489
D( 13) --> V( 2) amplitude = 1.0000
Excited state 20: excitation energy (eV) = 2.0045
Total energy for state 20: -153.53571341 au
<S**2> : 2.1386
D( 10) --> S( 1) amplitude = 1.0000
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.88s
System time 0.00s
Wall time 2.23s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231
3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g
-- Virtual --
-0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111
1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u
-0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043
5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g
0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092
2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag
0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147
8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g
0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u
0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229
3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u
0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298
13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u
0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366
5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u
0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465
14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u
0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514
18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag
0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558
18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u
0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615
17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag
0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647
9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g
0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698
10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g
0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757
24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g
0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816
23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u
0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906
25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u
0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019
28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g
1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127
26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u
1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279
30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u
1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407
14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u
1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466
32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au
1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611
32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag
1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730
17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u
1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791
35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g
1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832
36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u
1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899
39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g
1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979
38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u
1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042
39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g
2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091
24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u
2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142
23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u
2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199
24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag
2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268
44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u
2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337
43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au
2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396
26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u
2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552
45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag
2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642
29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g
2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825
50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au
2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965
52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag
2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234
53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516
56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u
5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592
58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u
5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659
60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u
5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742
60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u
5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850
35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u
5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973
61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u
5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030
61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u
6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086
36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g
6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151
38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g
6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265
65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u
6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282
68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g
6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357
41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag
6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443
69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u
6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566
43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u
6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854
72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u
7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u
8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332
46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u
8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
20.274
80 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470
1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g
-0.286 -0.273 -0.259 -0.243 -0.239
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
-0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140
4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g
-0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032
5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u
0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078
7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143
8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g
0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192
3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u
0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215
11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g
0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298
11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u
0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335
6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u
0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450
6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g
0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509
18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u
0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554
6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag
0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611
7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au
0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643
22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g
0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693
20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag
0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746
12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g
0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809
25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g
0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880
22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u
0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972
24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u
0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120
25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag
1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272
27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u
1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395
15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u
1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446
16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag
1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543
31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag
1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708
35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au
1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776
36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u
1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823
37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u
1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894
38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g
1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980
22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au
2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039
39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g
2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080
24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag
2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131
42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u
2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196
40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g
2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252
47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g
2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320
45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u
2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388
26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u
2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477
48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g
2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609
28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au
2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794
48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u
2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970
52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag
2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117
52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u
3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495
31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag
5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590
32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u
5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683
58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u
5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737
33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u
5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843
34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au
5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979
61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g
5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066
37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g
6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116
37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g
6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160
66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u
6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234
65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u
6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262
41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g
6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335
68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u
6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399
69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u
6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521
68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au
6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833
71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g
6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624
73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255
77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au
8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905
78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
20.031 20.180 20.291
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.004589 0.710971
2 C 0.004589 0.710971
3 C 0.004589 0.710971
4 C 0.004589 0.710971
5 H -0.004589 -0.210971
6 H -0.004589 -0.210971
7 H -0.004589 -0.210971
8 H -0.004589 -0.210971
--------------------------------------------------------
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 -33.4380 XY 0.0000 YY -32.8251
XZ -0.0000 YZ -0.0000 ZZ -30.1991
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 -696.2983 XXXY 0.0000 XXYY -206.9608
XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@
Total job time: 384.61s(wall), 383.60s(cpu)
Sun Jan 24 16:08:49 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

31
SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.inp Normal file
View File

@ -0,0 +1,31 @@
$comment
SF-BLYP
$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 = BLYP
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

530
SF-TDDFT/blyp/AVTZ/CBD_sf_td_blyp_avtz.log Normal file
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@ -0,0 +1,530 @@
Running Job 1 of 1 AVTZ/CBD_sf_td_blyp_avtz.inp
qchem AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Sun Jan 24 15:51:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem29651//
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-BLYP
$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 = BLYP
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: B88 Correlation: LYP
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 -155.2694751771 1.18e-02
2 -154.4884294461 1.79e-03
3 -154.2959518501 2.77e-03
4 -154.6237101011 1.74e-04
5 -154.6248449106 3.99e-05
6 -154.6249023355 6.53e-06
7 -154.6249043394 1.20e-06
8 -154.6249043980 4.08e-07
9 -154.6249044489 7.58e-08
10 -154.6249044202 1.46e-08
11 -154.6249044335 1.19e-09
12 -154.6249044334 4.61e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 44.01s wall 44.00s
<S^2> = 2.003914411
SCF energy in the final basis set = -154.6249044334
Total energy in the final basis set = -154.6249044334
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 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.5673
Total energy for state 1: -154.64575345 au
<S**2> : 0.0070
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 1.2573
Total energy for state 2: -154.57870059 au
<S**2> : 1.0039
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 1.3593
Total energy for state 3: -154.57495075 au
<S**2> : 1.0039
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 2.9783
Total energy for state 4: -154.51545423 au
<S**2> : 1.0039
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 3.1839
Total energy for state 5: -154.50789789 au
<S**2> : 0.0112
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 3.2472
Total energy for state 6: -154.50557124 au
<S**2> : 1.0039
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 3.3454
Total energy for state 7: -154.50196465 au
<S**2> : 1.0039
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 3.8269
Total energy for state 8: -154.48426706 au
<S**2> : 1.0038
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 3.8462
Total energy for state 9: -154.48355947 au
<S**2> : 1.0069
D( 13) --> S( 1) amplitude = 1.0000
Excited state 10: excitation energy (eV) = 4.3154
Total energy for state 10: -154.46631499 au
<S**2> : 1.0034
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 4.6175
Total energy for state 11: -154.45521548 au
<S**2> : 1.0038
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 4.7084
Total energy for state 12: -154.45187329 au
<S**2> : 1.0039
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 4.7265
Total energy for state 13: -154.45121046 au
<S**2> : 1.0038
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 4.7625
Total energy for state 14: -154.44988655 au
<S**2> : 1.0039
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 4.9049
Total energy for state 15: -154.44465153 au
<S**2> : 1.0039
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 5.0749
Total energy for state 16: -154.43840601 au
<S**2> : 1.0039
S( 2) --> V( 10) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 5.1739
Total energy for state 17: -154.43476853 au
<S**2> : 1.0039
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 5.1816
Total energy for state 18: -154.43448491 au
<S**2> : 1.0020
S( 2) --> V( 11) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 5.2720
Total energy for state 19: -154.43116195 au
<S**2> : 1.0039
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 5.3505
Total energy for state 20: -154.42827676 au
<S**2> : 1.0039
S( 2) --> V( 12) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.53s
System time 0.00s
Wall time 0.72s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-9.931 -9.931 -9.930 -9.930 -0.800 -0.617 -0.551 -0.470
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
-0.012 -0.003 0.001 0.014 0.019 0.033 0.047 0.048
5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u
0.052 0.064 0.065 0.068 0.074 0.080 0.085 0.090
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u
0.105 0.112 0.132 0.148 0.154 0.158 0.179 0.180
2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 6 B1g 8 B2u
0.190 0.208 0.217 0.227 0.232 0.235 0.238 0.240
3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 8 B1g 3 B2g
0.243 0.247 0.270 0.289 0.292 0.296 0.300 0.331
11 Ag 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag
0.339 0.347 0.356 0.361 0.364 0.365 0.388 0.388
10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 10 B1g 12 B2u
0.398 0.407 0.411 0.412 0.423 0.454 0.460 0.464
14 Ag 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g
0.470 0.502 0.513 0.545 0.549 0.564 0.602 0.604
5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g
0.607 0.609 0.610 0.616 0.638 0.676 0.684 0.701
15 B3u 15 B2u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u
0.706 0.721 0.723 0.772 0.775 0.776 0.777 0.781
15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g
0.793 0.796 0.833 0.845 0.845 0.862 0.880 0.887
17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u
0.900 0.928 0.929 0.930 0.944 0.954 0.981 0.995
17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g
1.001 1.016 1.020 1.021 1.029 1.046 1.066 1.071
20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g
1.097 1.118 1.143 1.157 1.167 1.197 1.216 1.222
21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag
1.226 1.248 1.272 1.318 1.330 1.333 1.337 1.345
9 Au 22 B2u 23 B2u 25 Ag 12 B1u 23 B3u 10 Au 11 B3g
1.358 1.444 1.464 1.469 1.493 1.497 1.549 1.556
11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u
1.566 1.577 1.600 1.622 1.633 1.637 1.675 1.688
25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 24 B1g 26 B3u
1.701 1.717 1.731 1.746 1.758 1.810 1.830 1.831
13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 26 B1g 27 B2u
1.854 1.879 1.903 1.963 1.979 1.990 2.058 2.079
12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u
2.083 2.126 2.151 2.154 2.289 2.366 2.414 2.551
14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g
2.602 2.638 2.666 2.679 2.738 2.762 2.774 2.808
31 Ag 30 B3u 15 B2g 30 B1g 32 Ag 16 B1u 15 B3g 17 B1u
2.813 2.830 2.844 2.920 2.926 2.935 2.952 3.047
31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g
3.059 3.103 3.117 3.120 3.136 3.152 3.177 3.179
32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u
3.204 3.213 3.255 3.305 3.345 3.352 3.381 3.391
33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u
3.395 3.454 3.455 3.476 3.492 3.540 3.570 3.577
18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 35 B2u 17 Au
3.610 3.643 3.649 3.651 3.680 3.688 3.750 3.753
36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u
3.770 3.802 3.822 3.853 3.904 3.924 3.945 3.964
35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u
4.047 4.083 4.156 4.163 4.194 4.197 4.219 4.220
36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 20 Au 21 B2g 40 B2u
4.254 4.373 4.444 4.467 4.512 4.623 4.638 4.647
38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g
4.651 4.660 4.736 4.754 4.765 4.827 4.932 5.025
39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u
5.061 5.113 5.224 5.244 5.273 5.290 5.372 5.566
23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag
5.624 5.636 5.739 5.922 5.956 6.268 6.472 6.487
43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g
7.161 13.873 16.037 16.439 16.473
45 B1g 46 Ag 46 B3u 46 B1g 46 B2u
Beta MOs, Unrestricted
-- Occupied --
-9.924 -9.924 -9.924 -9.924 -0.782 -0.597 -0.534 -0.463
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.453 -0.349 -0.342 -0.298 -0.276
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.142 -0.075 -0.012 -0.002 0.002 0.020 0.038 0.049
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.052 0.053 0.054 0.066 0.069 0.076 0.076 0.082
7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag
0.085 0.090 0.117 0.119 0.131 0.151 0.156 0.163
6 B3u 6 B2u 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u
0.184 0.186 0.192 0.208 0.219 0.231 0.233 0.242
8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 8 B1g
0.245 0.245 0.246 0.253 0.274 0.299 0.299 0.304
3 B2g 4 B1u 11 Ag 3 B3g 10 B3u 4 B3g 12 Ag 3 Au
0.306 0.331 0.342 0.353 0.355 0.370 0.371 0.373
4 B2g 13 Ag 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u
0.393 0.395 0.398 0.413 0.415 0.416 0.433 0.463
12 B2u 10 B1g 14 Ag 4 Au 13 B3u 13 B2u 6 B1u 5 Au
0.465 0.474 0.480 0.502 0.514 0.548 0.551 0.566
5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u
0.604 0.609 0.612 0.615 0.623 0.627 0.645 0.678
16 Ag 15 B3u 15 B2u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u
0.698 0.713 0.717 0.727 0.734 0.778 0.780 0.781
6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g
0.781 0.787 0.797 0.803 0.841 0.853 0.857 0.872
18 Ag 16 B1g 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g
0.893 0.899 0.909 0.930 0.937 0.939 0.948 0.969
18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au
0.983 0.995 1.004 1.023 1.024 1.036 1.044 1.056
22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g
1.077 1.081 1.099 1.121 1.159 1.162 1.171 1.206
10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u
1.222 1.229 1.239 1.255 1.278 1.324 1.339 1.341
21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u
1.350 1.373 1.383 1.450 1.473 1.485 1.505 1.510
10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u
1.569 1.573 1.583 1.595 1.604 1.645 1.648 1.655
25 B2u 11 Au 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g
1.688 1.691 1.721 1.737 1.737 1.762 1.766 1.824
24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u
1.844 1.845 1.869 1.886 1.923 1.970 1.996 1.997
26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u
2.079 2.088 2.115 2.128 2.162 2.163 2.315 2.398
13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u
2.428 2.559 2.609 2.656 2.691 2.705 2.753 2.788
30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u
2.815 2.822 2.832 2.848 2.885 2.934 2.942 2.955
15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u
2.970 3.073 3.075 3.120 3.135 3.143 3.145 3.180
34 Ag 32 B2u 16 B2g 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g
3.187 3.201 3.234 3.238 3.280 3.328 3.360 3.363
36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag
3.399 3.403 3.421 3.476 3.483 3.502 3.523 3.555
34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag
3.582 3.590 3.624 3.658 3.671 3.672 3.702 3.725
35 B2u 17 Au 36 B3u 39 Ag 36 B2u 19 B3g 34 B1g 20 B2g
3.755 3.759 3.799 3.823 3.825 3.859 3.937 3.940
37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au
3.972 3.977 4.065 4.090 4.167 4.179 4.203 4.223
19 Au 38 B2u 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 40 B2u
4.232 4.237 4.262 4.380 4.450 4.490 4.519 4.627
20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag
4.646 4.654 4.661 4.676 4.737 4.755 4.791 4.833
21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g
4.937 5.030 5.079 5.130 5.236 5.249 5.275 5.294
43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g
5.377 5.569 5.632 5.638 5.761 5.927 5.958 6.272
43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u
6.475 6.493 7.166 13.885 16.048 16.451 16.485
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 -0.445173 0.524279
2 C -0.445173 0.524279
3 C -0.445173 0.524279
4 C -0.445173 0.524279
5 H 0.445173 -0.024279
6 H 0.445173 -0.024279
7 H 0.445173 -0.024279
8 H 0.445173 -0.024279
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X -0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -21.5287 XY -0.0000 YY -23.2895
XZ 0.0000 YZ -0.0000 ZZ -27.3509
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 -140.1406 XXXY -0.0000 XXYY -35.9266
XYYY -0.0000 YYYY -121.9253 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.6727 XYZZ -0.0000 YYZZ -31.0397
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.3067
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:52:352021SunJan2415:52:352021\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: 45.61s(wall), 45.06s(cpu)
Sun Jan 24 15:52:35 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

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

@ -0,0 +1,11 @@
#!/bin/bash
#SBATCH --job-name=cbutadiene
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem 6-31+G_d/CBD_sf_td_blyp_6_31G_d.inp 6-31+G_d/CBD_sf_td_blyp_6_31G_d.log