233 lines
11 KiB
Plaintext
233 lines
11 KiB
Plaintext
|
|
Running Job 1 of 1 AVQZ/CBD_sf_td_wB97X_V_avqz.inp
|
|
qchem AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_wB97X_V_avqz.inp_26169.0 /mnt/beegfs/tmpdir/qchem26169/
|
|
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 Mar 1 14:45:34 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem26169//
|
|
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-wB97X-V
|
|
$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 = wB97X-V
|
|
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 = 8
|
|
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-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) 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 9126 shell pairs
|
|
There are 126486 function pairs ( 204852 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 6.08E-07
|
|
Linear dependence detected in AO basis
|
|
Tighter screening thresholds may be required for diffuse basis sets
|
|
Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues
|
|
Number of orthogonalized atomic orbitals = 503
|
|
Maximum deviation from orthogonality = 1.349E-10
|
|
|
|
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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
|
|
Correlation: 1.0000 wB97X-V
|
|
Using SG-2 standard quadrature grid
|
|
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
|
|
Grid used for NLC: SG-1 standard quadrature
|
|
-------------------------------------------------------
|
|
OpenMP BLAS3 based DFT computing Module
|
|
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
|
|
-------------------------------------------------------
|
|
-------------------------------------------------------
|
|
OpenMP BLAS3 based DFT computing Module
|
|
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
|
|
-------------------------------------------------------
|
|
-------------------------------------------------------
|
|
OpenMP BLAS3 based DFT computing Module
|
|
Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh
|
|
-------------------------------------------------------
|
|
A unrestricted SCF calculation will be
|
|
performed using DIIS
|
|
SCF converges when DIIS error is below 1.0e-09
|
|
---------------------------------------
|
|
Cycle Energy DIIS error
|
|
---------------------------------------
|
|
1 -155.8022879116 6.57e-03
|
|
2 -154.6176807875 4.39e-04
|
|
3 -154.6362910906 2.62e-04
|
|
4 -154.6444949900 4.11e-05
|
|
5 -154.6447800416 4.80e-06
|
|
6 -154.6447864571 1.53e-06
|
|
7 -154.6447872935 4.37e-07
|
|
8 -154.6447873698 8.92e-08
|
|
9 -154.6447873759 1.70e-08
|
|
10 -154.6447873744 3.60e-09
|
|
11 -154.6447873720 8.46e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 1376.50s wall 1379.00s
|
|
<S^2> = 2.005317353
|
|
SCF energy in the final basis set = -154.6447873720
|
|
Total energy in the final basis set = -154.6447873720
|
|
|
|
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 8 0.002515 0.000438
|
|
2 0 8 0.000871 0.000165
|