loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
815a2151e5
CBD/SF-CIS/AVQZ/CBD_sf_cis_avqz.log

883 lines
45 KiB
Plaintext
Raw Normal View History

input and output
2021-01-25 17:35:21 +01:00
input and output
2021-02-01 07:22:00 +01:00
Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp
SF-ADC(3)
2021-02-03 22:00:21 +01:00
qchem AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.0 /mnt/beegfs/tmpdir/qchem29229/
input and output
2021-01-25 17:35:21 +01:00
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/
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Q-Chem begins on Tue Feb 2 14:37:44 2021
input and output
2021-01-25 17:35:21 +01:00
Host:
0
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem29229//
input and output
2021-01-25 17:35:21 +01:00
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
SF-ADC(3)
2021-02-03 22:00:21 +01:00
NAlpha2: 28
input and output
2021-01-25 17:35:21 +01:00
NElect 28
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Mult 1
input and output
2021-01-25 17:35:21 +01:00
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
input and output
2021-02-01 07:22:00 +01:00
SCF_GUESS
input and output
2021-01-25 17:35:21 +01:00
$end
$molecule
SF-ADC(3)
2021-02-03 22:00:21 +01:00
0 1
input and output
2021-01-25 17:35:21 +01:00
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
input and output
2021-02-01 07:22:00 +01:00
$rem
JOBTYPE = sp
METHOD = HF
SF-ADC(3)
2021-02-03 22:00:21 +01:00
BASIS = aug-cc-pVQZ
input and output
2021-02-01 07:22:00 +01:00
SCF_CONVERGENCE = 9
THRESH = 12
SF-ADC(3)
2021-02-03 22:00:21 +01:00
MAX_SCF_CYCLES = 1
input and output
2021-02-01 07:22:00 +01:00
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
SF-ADC(3)
2021-02-03 22:00:21 +01:00
There are 14 alpha and 14 beta electrons
Requested basis set is aug-cc-pVQZ
There are 136 shells and 504 basis functions
input and output
2021-02-01 07:22:00 +01:00
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
SF-ADC(3)
2021-02-03 22:00:21 +01:00
A cutoff of 1.0D-12 yielded 7720 shell pairs
There are 105568 function pairs ( 171016 Cartesian)
Smallest overlap matrix eigenvalue = 3.74E-05
input and output
2021-02-01 07:22:00 +01:00
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
---------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1 -150.8548341102 7.43e-04
gen_scfman_exception: SCF failed to converge
input and output
2021-02-01 07:22:00 +01:00
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
input and output
2021-02-01 07:22:00 +01:00
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Error in gen_scfman
input and output
2021-02-01 07:22:00 +01:00
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Please submit a crash report at q-chem.com/reporter
input and output
2021-02-01 07:22:00 +01:00
Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp
SF-ADC(3)
2021-02-03 22:00:21 +01:00
qchem AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_29229.1 /mnt/beegfs/tmpdir/qchem29229/
input and output
2021-02-01 07:22:00 +01:00
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/
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Q-Chem begins on Tue Feb 2 14:39:48 2021
input and output
2021-02-01 07:22:00 +01:00
Host:
0
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem29229//
input and output
2021-02-01 07:22:00 +01:00
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
SF-ADC(3)
2021-02-03 22:00:21 +01:00
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
input and output
2021-02-01 07:22:00 +01:00
$end
input and output
2021-01-25 17:35:21 +01:00
$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
input and output
2021-02-01 07:22:00 +01:00
CIS_N_ROOTS = 10
input and output
2021-01-25 17:35:21 +01:00
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
input and output
2021-02-01 07:22:00 +01:00
SCF_GUESS = READ
input and output
2021-01-25 17:35:21 +01:00
$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
input and output
2021-02-01 07:22:00 +01:00
Guess MOs from SCF MO coefficient file
input and output
2021-01-25 17:35:21 +01:00
-----------------------------------------------------------------------
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
---------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1 -151.9632097525 1.06e-03
2 -152.0208468113 1.13e-03
3 -152.3396269467 1.75e-04
4 -152.3542654355 8.42e-05
5 -152.3619739839 7.59e-05
6 -152.3662431487 8.36e-05
7 -152.3594229408 5.92e-05
8 -152.3599344926 3.58e-05
9 -152.3621514215 1.43e-05
10 -152.3623652184 5.87e-06
11 -152.3624276216 3.61e-06
12 -152.3624508632 2.02e-06
13 -152.3624594052 1.11e-06
14 -152.3624626386 5.73e-07
15 -152.3624635611 3.27e-07
16 -152.3624638729 1.58e-07
17 -152.3624639174 5.98e-08
18 -152.3624639232 1.89e-08
19 -152.3624639238 9.09e-09
20 -152.3624639239 4.10e-09
21 -152.3624639240 1.24e-09
22 -152.3624639240 4.68e-10 Convergence criterion met
input and output
2021-01-25 17:35:21 +01:00
---------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
SCF time: CPU 1331.86s wall 1333.00s
<S^2> = 2.420576273
SCF energy in the final basis set = -152.3624639240
Total energy in the final basis set = -152.3624639240
input and output
2021-01-25 17:35:21 +01:00
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
---------------------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1 0 10 0.004862 0.000579
2 0 10 0.001400 0.000246
3 0 10 0.006422 0.001913
4 0 10 0.003315 0.000689
5 0 10 0.001960 0.000447
6 0 10 0.001275 0.000459
7 0 10 0.002121 0.001265
8 3 7 0.001080 0.000411
9 4 6 0.000499 0.000178
10 4 6 0.000141 0.000050
11 5 5 0.000028 0.000009
12 8 2 0.000007 0.000002
13 10 0 0.000003 0.000001 Roots Converged
input and output
2021-01-25 17:35:21 +01:00
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Excited state 1: excitation energy (eV) = -0.1724
Total energy for state 1: -152.36879866 au
<S**2> : 0.9317
D( 9) --> V( 3) amplitude = 0.2480
D( 10) --> V( 9) amplitude = -0.1869
D( 11) --> V( 3) amplitude = 0.2486
D( 13) --> V( 5) amplitude = 0.2208
S( 1) --> V( 1) amplitude = 0.4806 alpha
S( 1) --> V( 15) amplitude = 0.1627 alpha
S( 2) --> S( 1) amplitude = 0.6356 alpha
S( 2) --> V( 4) amplitude = 0.2334 alpha
Excited state 2: excitation energy (eV) = 0.0099
Total energy for state 2: -152.36210116 au
<S**2> : 1.9638
S( 1) --> S( 1) amplitude = 0.1551 alpha
S( 2) --> V( 1) amplitude = 0.8966 alpha
S( 2) --> V( 15) amplitude = 0.2003 alpha
Excited state 3: excitation energy (eV) = 0.2208
Total energy for state 3: -152.35434846 au
<S**2> : 1.4065
D( 9) --> V( 5) amplitude = -0.1642
D( 10) --> V( 1) amplitude = -0.1762
D( 13) --> V( 3) amplitude = -0.1739
S( 1) --> V( 9) amplitude = 0.2326 alpha
S( 2) --> S( 2) amplitude = 0.8649 alpha
S( 2) --> V( 6) amplitude = 0.1928 alpha
Excited state 4: excitation energy (eV) = 0.2861
Total energy for state 4: -152.35195176 au
<S**2> : 2.2149
D( 9) --> V( 4) amplitude = 0.3065
D( 9) --> V( 10) amplitude = 0.2005
D( 10) --> V( 7) amplitude = -0.2237
D( 10) --> V( 12) amplitude = -0.3044
D( 11) --> S( 1) amplitude = 0.1653
D( 12) --> V( 2) amplitude = -0.4228
D( 12) --> V( 8) amplitude = 0.1703
D( 13) --> S( 2) amplitude = -0.3432
D( 13) --> V( 6) amplitude = 0.2014
D( 13) --> V( 11) amplitude = -0.3165
S( 1) --> V( 2) amplitude = -0.2399 alpha
S( 2) --> V( 3) amplitude = 0.1975 alpha
Excited state 5: excitation energy (eV) = 0.2944
Total energy for state 5: -152.35164400 au
<S**2> : 1.9702
D( 9) --> S( 2) amplitude = -0.3968
D( 9) --> V( 11) amplitude = -0.1601
D( 10) --> V( 2) amplitude = -0.2874
D( 11) --> S( 2) amplitude = -0.3340
D( 11) --> V( 6) amplitude = -0.1745
D( 13) --> V( 4) amplitude = 0.3372
D( 13) --> V( 10) amplitude = 0.1729
S( 1) --> V( 12) amplitude = -0.2840 alpha
S( 1) --> V( 13) amplitude = 0.3444 alpha
S( 2) --> V( 5) amplitude = 0.2051 alpha
Excited state 6: excitation energy (eV) = 0.3506
Total energy for state 6: -152.34958088 au
<S**2> : 1.9650
D( 9) --> V( 6) amplitude = 0.2171
D( 9) --> V( 11) amplitude = -0.2085
D( 10) --> V( 2) amplitude = -0.3860
D( 11) --> S( 2) amplitude = 0.3523
D( 12) --> V( 12) amplitude = -0.2005
D( 13) --> S( 1) amplitude = -0.4592
D( 13) --> V( 4) amplitude = 0.1811
D( 13) --> V( 10) amplitude = 0.2015
S( 1) --> V( 13) amplitude = -0.3715 alpha
Excited state 7: excitation energy (eV) = 0.4571
Total energy for state 7: -152.34566533 au
<S**2> : 2.1841
D( 9) --> V( 2) amplitude = -0.3857
D( 9) --> V( 8) amplitude = 0.1565
D( 10) --> S( 2) amplitude = -0.2791
D( 10) --> V( 6) amplitude = 0.1838
D( 10) --> V( 11) amplitude = -0.2806
D( 11) --> V( 2) amplitude = 0.1539
D( 12) --> S( 1) amplitude = -0.2413
D( 12) --> V( 4) amplitude = 0.2718
D( 12) --> V( 10) amplitude = 0.2055
D( 13) --> V( 7) amplitude = -0.2459
D( 13) --> V( 12) amplitude = -0.3220
S( 1) --> V( 4) amplitude = 0.2211 alpha
S( 2) --> V( 1) amplitude = -0.3285 alpha
Excited state 8: excitation energy (eV) = 0.6000
Total energy for state 8: -152.34041573 au
<S**2> : 0.8539
D( 9) --> V( 3) amplitude = -0.2403
D( 10) --> V( 9) amplitude = 0.1780
D( 11) --> V( 3) amplitude = -0.2290
D( 13) --> V( 5) amplitude = -0.2103
S( 1) --> V( 1) amplitude = -0.4728 alpha
S( 1) --> V( 15) amplitude = -0.1506 alpha
S( 2) --> S( 1) amplitude = 0.6848 alpha
S( 2) --> V( 4) amplitude = 0.2220 alpha
Excited state 9: excitation energy (eV) = 0.7647
Total energy for state 9: -152.33436085 au
<S**2> : 1.7311
D( 9) --> V( 5) amplitude = -0.3318
D( 10) --> V( 1) amplitude = -0.3882
D( 11) --> V( 5) amplitude = -0.1849
D( 13) --> V( 3) amplitude = -0.4095
S( 1) --> V( 9) amplitude = 0.4403 alpha
S( 1) --> V( 21) amplitude = -0.1573 alpha
S( 2) --> S( 2) amplitude = -0.4197 alpha
Excited state 10: excitation energy (eV) = 0.8537
Total energy for state 10: -152.33109278 au
<S**2> : 1.8423
D( 10) --> S( 2) amplitude = -0.2408
D( 13) --> V( 13) amplitude = 0.3106
S( 1) --> S( 1) amplitude = 0.7592 alpha
S( 1) --> V( 4) amplitude = 0.2388 alpha
S( 2) --> V( 1) amplitude = -0.1949 alpha
input and output
2021-01-25 17:35:21 +01:00
---------------------------------------------------
SETman timing summary (seconds)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
CPU time 6082.05s
input and output
2021-01-25 17:35:21 +01:00
System time 0.00s
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Wall time 6089.98s
input and output
2021-01-25 17:35:21 +01:00
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-11.473 -11.473 -11.473 -11.473 -0.851 -0.821 -0.793 -0.766
input and output
2021-01-25 17:35:21 +01:00
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-0.424 -0.397 -0.391 -0.387 -0.362 -0.361 -0.260
3 Ag 3 B2u 4 Ag 3 B3u 3 B1g 4 B3u 1 B1u
input and output
2021-01-25 17:35:21 +01:00
-- Virtual --
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-0.082 -0.069 -0.051 -0.035 -0.020 -0.010 0.016 0.040
1 B2g 4 B2u 1 B3g 4 B1g 5 Ag 1 Au 5 B3u 5 B2u
0.044 0.046 0.055 0.069 0.083 0.092 0.096 0.097
6 Ag 5 B1g 6 B3u 6 B2u 2 B1u 7 Ag 7 B3u 7 B2u
0.097 0.101 0.101 0.108 0.119 0.133 0.147 0.152
6 B1g 2 B3g 2 B2g 8 Ag 2 Au 7 B1g 9 Ag 8 B3u
0.156 0.159 0.196 0.198 0.202 0.229 0.231 0.233
8 B1g 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g 4 B1u 3 B2g
0.236 0.241 0.242 0.244 0.272 0.274 0.276 0.280
10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 10 B1g 11 Ag
0.282 0.294 0.294 0.296 0.298 0.299 0.307 0.309
3 Au 12 B2u 12 Ag 5 B1u 4 B3g 4 B2g 11 B1g 12 B3u
0.331 0.352 0.380 0.391 0.391 0.392 0.394 0.394
13 Ag 4 Au 5 Au 13 B2u 12 B1g 14 Ag 5 B3g 5 B2g
0.397 0.417 0.425 0.429 0.452 0.462 0.471 0.476
13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 6 B2g 14 B2u 6 B3g
0.484 0.529 0.530 0.539 0.554 0.568 0.606 0.609
input and output
2021-01-25 17:35:21 +01:00
14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
0.613 0.619 0.629 0.633 0.638 0.641 0.650 0.665
16 B2u 16 B1g 17 B2u 6 Au 7 B1u 17 B3u 8 B1u 18 B2u
0.667 0.677 0.678 0.684 0.687 0.693 0.693 0.705
19 Ag 18 B3u 19 B2u 7 B2g 7 B3g 17 B1g 9 B1u 19 B3u
0.705 0.711 0.713 0.731 0.732 0.756 0.758 0.762
20 Ag 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 22 Ag 9 B2g
0.771 0.771 0.783 0.789 0.791 0.795 0.797 0.803
11 B1u 9 B3g 8 Au 20 B2u 23 Ag 18 B1g 20 B3u 21 B2u
0.804 0.805 0.817 0.819 0.832 0.836 0.839 0.846
10 B2g 21 B3u 9 Au 10 B3g 12 B1u 24 Ag 10 Au 19 B1g
0.850 0.872 0.875 0.876 0.883 0.886 0.893 0.902
22 B3u 20 B1g 21 B1g 23 B3u 22 B2u 11 B2g 25 Ag 11 B3g
0.903 0.922 0.929 0.933 0.947 0.958 0.961 0.972
input and output
2021-01-25 17:35:21 +01:00
23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
0.977 0.980 1.025 1.029 1.035 1.057 1.061 1.063
25 B3u 23 B1g 11 Au 25 B2u 27 Ag 24 B1g 26 B3u 26 B2u
1.112 1.113 1.121 1.124 1.130 1.156 1.178 1.200
28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u 27 B3u 13 B3g
1.218 1.260 1.280 1.282 1.298 1.307 1.338 1.342
26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag 28 B2u 27 B1g
1.398 1.431 1.435 1.460 1.468 1.482 1.496 1.499
30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u 15 B1u 30 B3u
1.530 1.541 1.546 1.552 1.581 1.585 1.587 1.588
15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u 30 B1g 31 B2u
1.595 1.601 1.623 1.645 1.651 1.667 1.672 1.676
16 B3g 16 B2g 15 Au 32 Ag 31 B1g 16 Au 33 Ag 32 B3u
1.704 1.718 1.744 1.761 1.772 1.778 1.810 1.817
32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g
1.839 1.842 1.869 1.897 1.905 1.948 1.950 1.967
34 B3u 35 Ag 33 B1g 17 Au 18 B1u 36 Ag 34 B2u 19 B1u
1.971 1.972 1.977 1.978 1.986 1.999 2.006 2.009
18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag
2.022 2.026 2.032 2.040 2.043 2.051 2.055 2.068
36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g 19 B2g 38 B3u
2.084 2.097 2.103 2.107 2.108 2.123 2.131 2.154
39 Ag 36 B1g 19 B3g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u
2.164 2.168 2.190 2.202 2.202 2.219 2.237 2.240
20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 39 B3u 21 B3g
2.246 2.250 2.251 2.262 2.267 2.284 2.288 2.292
input and output
2021-01-25 17:35:21 +01:00
20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag
SF-ADC(3)
2021-02-03 22:00:21 +01:00
2.300 2.312 2.313 2.315 2.319 2.319 2.330 2.344
24 B1u 40 B2u 23 B2g 45 Ag 41 B3u 22 B3g 42 B3u 43 B3u
2.351 2.355 2.357 2.366 2.367 2.381 2.382 2.392
25 B1u 23 B3g 39 B1g 41 B2u 21 Au 24 B2g 42 B2u 40 B1g
2.406 2.412 2.414 2.425 2.437 2.438 2.443 2.461
43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au 26 B1u 25 B2g
2.469 2.475 2.477 2.480 2.486 2.501 2.509 2.515
47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g 45 B3u 26 B2g
2.524 2.528 2.535 2.540 2.543 2.572 2.583 2.585
43 B1g 45 B2u 24 Au 46 B3u 48 Ag 26 B3g 25 Au 47 B3u
2.614 2.615 2.619 2.623 2.631 2.644 2.647 2.663
28 B1u 26 Au 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 45 B1g
2.663 2.706 2.713 2.720 2.722 2.741 2.774 2.816
48 B3u 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g 28 B2g 29 B2g
2.830 2.838 2.844 2.845 2.879 2.893 2.896 2.921
50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag 48 B1g 28 Au
2.930 2.936 2.967 3.039 3.042 3.079 3.098 3.114
49 B1g 50 B2u 50 B3u 29 B3g 51 B3u 51 B2u 29 Au 52 Ag
3.148 3.150 3.168 3.174 3.202 3.265 3.265 3.268
30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag 30 B3g 52 B3u
3.277 3.297 3.307 3.335 3.357 3.406 3.522 3.526
52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u
3.624 3.666 3.696 3.726 3.965 5.725 5.751 5.760
input and output
2021-01-25 17:35:21 +01:00
55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g
SF-ADC(3)
2021-02-03 22:00:21 +01:00
5.800 5.831 5.852 5.864 5.870 5.892 5.912 5.916
56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g 33 B1u 56 B3u
5.930 5.946 5.961 5.983 5.988 5.990 5.993 5.997
32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u 56 B1g 58 B2u
6.013 6.019 6.022 6.047 6.049 6.060 6.066 6.090
32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 33 Au
6.102 6.109 6.120 6.120 6.125 6.128 6.141 6.148
58 B1g 34 B3g 34 B2g 60 Ag 60 B3u 59 B2u 61 Ag 35 B2g
6.149 6.179 6.181 6.216 6.217 6.231 6.274 6.310
59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g 61 B2u 61 B3u
6.312 6.330 6.361 6.377 6.384 6.389 6.403 6.408
36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g 62 B3u 37 B1u
6.424 6.430 6.438 6.449 6.450 6.464 6.467 6.471
38 B1u 61 B1g 64 Ag 37 B2g 63 B2u 37 B3g 63 B3u 36 Au
6.478 6.480 6.494 6.498 6.498 6.523 6.526 6.528
38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g 39 B2g 37 Au
6.529 6.533 6.544 6.544 6.561 6.571 6.572 6.572
66 Ag 38 Au 63 B1g 40 B1u 64 B2u 67 Ag 41 B1u 65 B3u
6.574 6.574 6.577 6.578 6.587 6.589 6.594 6.595
65 B2u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 64 B1g 66 B2u
6.595 6.620 6.637 6.638 6.645 6.653 6.658 6.662
39 Au 65 B1g 40 Au 68 Ag 66 B1g 67 B3u 42 B1u 67 B2u
6.681 6.682 6.693 6.693 6.697 6.705 6.713 6.732
68 B3u 42 B2g 41 B3g 69 Ag 69 B3u 68 B2u 42 B3g 41 Au
6.742 6.748 6.749 6.751 6.773 6.793 6.796 6.801
42 Au 67 B1g 69 B2u 43 B1u 70 Ag 43 B2g 68 B1g 43 B3g
6.803 6.850 6.851 6.887 6.888 6.918 6.956 7.001
70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g
7.010 7.127 7.178 7.183 7.210 7.271 7.285 7.311
input and output
2021-02-01 07:22:00 +01:00
72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
7.466 7.699 7.745 7.746 7.780 8.078 8.137 8.147
input and output
2021-01-25 17:35:21 +01:00
73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.149 8.197 8.217 8.224 8.302 8.417 8.429 8.430
input and output
2021-01-25 17:35:21 +01:00
44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.430 8.441 8.448 8.455 8.498 8.549 8.592 8.600
input and output
2021-01-25 17:35:21 +01:00
45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.613 8.624 8.633 8.641 8.672 8.674 8.702 8.705
77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u 77 B1g 78 B2u
8.758 9.261 9.267 9.275 9.393 21.132 21.262 21.412
input and output
2021-01-25 17:35:21 +01:00
78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
21.527
input and output
2021-01-25 17:35:21 +01:00
80 B1g
Beta MOs, Unrestricted
-- Occupied --
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-11.467 -11.467 -11.467 -11.467 -0.808 -0.783 -0.740 -0.713
input and output
2021-01-25 17:35:21 +01:00
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-0.428 -0.407 -0.371 -0.344 -0.252
input and output
2021-01-25 17:35:21 +01:00
3 Ag 3 B3u 3 B2u 3 B1g 4 Ag
-- Virtual --
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-0.030 -0.028 -0.026 -0.012 0.006 0.022 0.023 0.035
4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 5 B2u
0.037 0.047 0.051 0.056 0.064 0.079 0.083 0.095
4 B1g 6 Ag 1 Au 6 B3u 6 B2u 5 B1g 6 B1g 7 Ag
0.097 0.098 0.102 0.111 0.111 0.121 0.126 0.138
2 B1u 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g
0.150 0.156 0.156 0.164 0.199 0.204 0.208 0.232
9 Ag 8 B1g 8 B3u 8 B2u 9 B3u 3 B1u 9 B2u 3 B3g
0.235 0.238 0.239 0.243 0.246 0.247 0.276 0.278
3 B2g 4 B1u 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 10 B1g
0.282 0.285 0.285 0.295 0.297 0.302 0.306 0.309
11 Ag 3 Au 11 B3u 12 B2u 12 Ag 4 B3g 5 B1u 4 B2g
0.313 0.314 0.338 0.356 0.385 0.393 0.397 0.399
11 B1g 12 B3u 13 Ag 4 Au 5 Au 12 B1g 14 Ag 5 B3g
0.399 0.401 0.402 0.422 0.429 0.447 0.473 0.478
5 B2g 13 B2u 13 B3u 13 B1g 14 B3u 6 B1u 15 Ag 14 B2u
0.480 0.489 0.490 0.533 0.540 0.551 0.557 0.571
6 B2g 6 B3g 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g
0.610 0.613 0.613 0.622 0.637 0.642 0.646 0.661
18 Ag 16 B3u 16 B2u 16 B1g 17 B2u 6 Au 7 B1u 8 B1u
0.666 0.670 0.673 0.683 0.684 0.689 0.691 0.699
17 B3u 19 Ag 18 B2u 19 B2u 18 B3u 7 B3g 7 B2g 17 B1g
0.700 0.710 0.712 0.721 0.725 0.736 0.737 0.759
9 B1u 20 Ag 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 7 Au
0.773 0.775 0.781 0.782 0.788 0.792 0.799 0.802
22 Ag 11 B1u 9 B3g 9 B2g 8 Au 20 B2u 23 Ag 18 B1g
0.804 0.809 0.810 0.810 0.820 0.823 0.837 0.839
20 B3u 21 B2u 21 B3u 10 B2g 9 Au 10 B3g 12 B1u 24 Ag
0.853 0.854 0.861 0.878 0.881 0.882 0.890 0.892
19 B1g 10 Au 22 B3u 20 B1g 23 B3u 21 B1g 11 B2g 22 B2u
0.900 0.906 0.907 0.923 0.932 0.944 0.954 0.965
25 Ag 23 B2u 11 B3g 24 B3u 24 B2u 26 Ag 12 B2g 22 B1g
0.966 0.978 0.983 0.983 1.030 1.038 1.041 1.062
12 B3g 13 B1u 25 B3u 23 B1g 11 Au 27 Ag 25 B2u 24 B1g
1.067 1.068 1.115 1.120 1.129 1.129 1.134 1.154
26 B3u 26 B2u 28 Ag 12 Au 13 B2g 14 B1u 25 B1g 27 B2u
1.179 1.205 1.228 1.269 1.285 1.285 1.308 1.310
27 B3u 13 B3g 26 B1g 13 Au 14 B2g 14 B3g 28 B3u 29 Ag
1.351 1.351 1.402 1.433 1.442 1.464 1.480 1.485
28 B2u 27 B1g 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 30 B2u
1.508 1.510 1.544 1.549 1.549 1.568 1.583 1.588
30 B3u 15 B1u 15 B2g 31 Ag 29 B1g 15 B3g 16 B1u 31 B3u
1.590 1.595 1.597 1.605 1.627 1.655 1.656 1.677
31 B2u 30 B1g 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 33 Ag
1.678 1.686 1.715 1.721 1.747 1.764 1.776 1.783
16 Au 32 B3u 32 B2u 17 B1u 33 B3u 34 Ag 32 B1g 33 B2u
1.813 1.819 1.845 1.851 1.877 1.901 1.910 1.950
input and output
2021-02-01 07:22:00 +01:00
17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1.956 1.974 1.975 1.976 1.980 1.988 1.991 2.006
36 Ag 19 B1u 18 B3g 35 B3u 18 B2g 34 B1g 35 B2u 36 B2u
2.009 2.014 2.027 2.034 2.040 2.048 2.051 2.053
18 Au 37 Ag 36 B3u 38 Ag 37 B3u 37 B2u 20 B1u 35 B1g
2.063 2.075 2.090 2.107 2.108 2.110 2.119 2.127
19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 19 B3g 21 B1u 40 Ag
2.139 2.164 2.168 2.179 2.215 2.218 2.223 2.236
38 B2u 22 B1u 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au
2.248 2.249 2.252 2.261 2.262 2.276 2.281 2.294
21 B3g 39 B3u 20 Au 40 B3u 23 B1u 43 Ag 39 B2u 22 B2g
2.296 2.297 2.309 2.319 2.323 2.324 2.325 2.327
44 Ag 38 B1g 24 B1u 40 B2u 23 B2g 45 Ag 22 B3g 41 B3u
2.337 2.357 2.364 2.367 2.370 2.377 2.380 2.386
42 B3u 43 B3u 25 B1u 23 B3g 39 B1g 41 B2u 21 Au 42 B2u
2.388 2.398 2.409 2.417 2.421 2.433 2.439 2.444
24 B2g 40 B1g 43 B2u 44 B3u 46 Ag 41 B1g 24 B3g 22 Au
2.446 2.465 2.476 2.479 2.481 2.485 2.488 2.506
26 B1u 25 B2g 47 Ag 27 B1u 42 B1g 44 B2u 23 Au 25 B3g
2.513 2.517 2.528 2.530 2.538 2.546 2.546 2.576
45 B3u 26 B2g 43 B1g 45 B2u 24 Au 48 Ag 46 B3u 26 B3g
2.586 2.588 2.620 2.623 2.627 2.631 2.633 2.651
25 Au 47 B3u 28 B1u 27 B2g 26 Au 46 B2u 44 B1g 47 B2u
2.651 2.668 2.669 2.716 2.723 2.724 2.725 2.743
27 B3g 48 B3u 45 B1g 49 Ag 48 B2u 29 B1u 46 B1g 47 B1g
2.783 2.819 2.833 2.842 2.848 2.850 2.885 2.899
28 B2g 29 B2g 50 Ag 49 B3u 28 B3g 27 Au 49 B2u 51 Ag
2.903 2.924 2.938 2.943 2.972 3.045 3.048 3.086
48 B1g 28 Au 50 B2u 49 B1g 50 B3u 29 B3g 51 B3u 51 B2u
3.104 3.120 3.151 3.154 3.171 3.177 3.207 3.268
29 Au 52 Ag 30 B1u 50 B1g 30 B2g 52 B2u 51 B1g 53 Ag
3.268 3.272 3.285 3.301 3.308 3.338 3.361 3.412
30 B3g 52 B3u 52 B1g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u
3.526 3.528 3.626 3.668 3.699 3.730 3.967 5.737
input and output
2021-01-25 17:35:21 +01:00
53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
5.763 5.771 5.818 5.845 5.863 5.878 5.882 5.905
31 B2g 31 B3g 56 Ag 32 B1u 31 Au 57 Ag 56 B2u 32 B3g
5.920 5.931 5.942 5.954 5.972 5.985 5.994 5.999
33 B1u 56 B3u 32 B2g 58 Ag 57 B3u 59 Ag 57 B2u 58 B3u
6.005 6.007 6.022 6.027 6.027 6.048 6.055 6.068
56 B1g 58 B2u 34 B1u 33 B3g 32 Au 33 B2g 59 B3u 35 B1u
6.069 6.097 6.112 6.118 6.124 6.130 6.131 6.138
57 B1g 33 Au 58 B1g 34 B3g 60 Ag 60 B3u 34 B2g 59 B2u
6.143 6.152 6.153 6.182 6.191 6.224 6.226 6.242
61 Ag 35 B2g 59 B1g 35 B3g 60 B2u 62 Ag 34 Au 60 B1g
6.284 6.318 6.333 6.335 6.378 6.382 6.398 6.403
61 B2u 61 B3u 36 B1u 35 Au 63 Ag 62 B2u 36 B3g 36 B2g
6.413 6.416 6.435 6.441 6.449 6.461 6.465 6.475
62 B3u 37 B1u 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 63 B3u
6.481 6.484 6.485 6.490 6.503 6.504 6.513 6.528
37 B3g 36 Au 38 B2g 62 B1g 39 B1u 65 Ag 64 B3u 38 B3g
6.530 6.539 6.541 6.547 6.551 6.552 6.563 6.573
37 Au 66 Ag 39 B2g 40 B1u 38 Au 63 B1g 64 B2u 67 Ag
6.574 6.575 6.577 6.579 6.582 6.590 6.591 6.591
41 B1u 65 B3u 40 B2g 39 B3g 66 B3u 40 B3g 41 B2g 65 B2u
6.598 6.598 6.602 6.627 6.637 6.641 6.647 6.655
39 Au 66 B2u 64 B1g 65 B1g 40 Au 68 Ag 66 B1g 67 B3u
6.660 6.665 6.685 6.689 6.696 6.699 6.702 6.710
42 B1u 67 B2u 42 B2g 68 B3u 41 B3g 69 Ag 69 B3u 68 B2u
6.721 6.736 6.748 6.751 6.752 6.754 6.777 6.795
42 B3g 41 Au 69 B2u 42 Au 43 B1u 67 B1g 70 Ag 43 B2g
6.802 6.803 6.814 6.854 6.854 6.890 6.894 6.928
43 B3g 68 B1g 70 B2u 71 Ag 70 B3u 43 Au 69 B1g 71 B3u
6.962 7.006 7.017 7.132 7.178 7.186 7.216 7.273
71 B2u 70 B1g 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u
7.296 7.310 7.464 7.703 7.749 7.750 7.785 8.082
input and output
2021-01-25 17:35:21 +01:00
72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.140 8.150 8.152 8.200 8.221 8.227 8.305 8.419
input and output
2021-01-25 17:35:21 +01:00
44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.432 8.433 8.433 8.443 8.450 8.458 8.501 8.552
input and output
2021-01-25 17:35:21 +01:00
45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag
SF-ADC(3)
2021-02-03 22:00:21 +01:00
8.595 8.602 8.615 8.626 8.636 8.644 8.674 8.677
77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 46 Au 78 B3u
8.704 8.708 8.760 9.263 9.269 9.277 9.394 21.136
input and output
2021-01-25 17:35:21 +01:00
77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag
SF-ADC(3)
2021-02-03 22:00:21 +01:00
21.267 21.416 21.531
input and output
2021-01-25 17:35:21 +01:00
80 B2u 80 B3u 80 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1 C -0.047987 0.432519
2 C -0.047987 0.432519
3 C -0.047987 0.432519
4 C -0.047987 0.432519
5 H 0.047987 0.067481
6 H 0.047987 0.067481
7 H 0.047987 0.067481
8 H 0.047987 0.067481
input and output
2021-01-25 17:35:21 +01:00
--------------------------------------------------------
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Sum of atomic charges = -0.000000
input and output
2021-01-25 17:35:21 +01:00
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
-0.0000
input and output
2021-01-25 17:35:21 +01:00
Dipole Moment (Debye)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
X -0.0000 Y 0.0000 Z 0.0000
input and output
2021-01-25 17:35:21 +01:00
Tot 0.0000
Quadrupole Moments (Debye-Ang)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
XX -35.9275 XY 0.0000 YY -32.7313
XZ -0.0000 YZ -0.0000 ZZ -31.6187
input and output
2021-01-25 17:35:21 +01:00
Octopole Moments (Debye-Ang^2)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
input and output
2021-02-01 07:22:00 +01:00
YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
input and output
2021-01-25 17:35:21 +01:00
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
SF-ADC(3)
2021-02-03 22:00:21 +01:00
XXXX -744.5625 XXXY 0.0000 XXYY -174.0012
XYYY 0.0000 YYYY -552.3197 XXXZ 0.0000
input and output
2021-01-25 17:35:21 +01:00
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
SF-ADC(3)
2021-02-03 22:00:21 +01:00
XXZZ -127.8461 XYZZ 0.0000 YYZZ -103.8342
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -51.3080
input and output
2021-01-25 17:35:21 +01:00
-----------------------------------------------------------------
Archival summary:
SF-ADC(3)
2021-02-03 22:00:21 +01:00
1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueFeb216:43:332021TueFeb216:43:332021\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=-152.362464\\@
input and output
2021-01-25 17:35:21 +01:00
SF-ADC(3)
2021-02-03 22:00:21 +01:00
Total job time: 7425.56s(wall), 7416.47s(cpu)
Tue Feb 2 16:43:33 2021
input and output
2021-01-25 17:35:21 +01:00
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue Copy Permalink