sfBSE/output/H2/SF-TDDFT/b3lyp/h2_2.60.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.60.inp
qchem h2_2.60.inp_48118.0 /mnt/beegfs/tmpdir/qchem48118/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.60.inp_48118.0 /mnt/beegfs/tmpdir/qchem48118/
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Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire,
S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist,
K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen,
A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta,
A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang,
S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande,
J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes,
J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine,
P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr,
E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau,
Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer,
Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich,
T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall,
S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko,
S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small,
T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko,
T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov,
M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White,
J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost,
Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao,
Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon,
W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar,
A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai,
A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz,
T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht,
WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko,
J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov,
P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.2.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
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Q-Chem begins on Fri Jan 22 16:16:28 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem48118//
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Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
NAlpha2: 4
NElect 2
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-TDDFT
$end
$molecule
0 3
H 0 0 0
H 0 0 2.60
$end
$rem
JOBTYPE = sp
METHOD = B3LYP
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
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CIS_N_ROOTS = 20
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.3000000000
2 H 0.0000000000 0.0000000000 1.3000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.20352970 hartrees
There are 2 alpha and 0 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 cc-pVQZ
There are 20 shells and 70 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Distance Matrix (Angstroms)
H ( 1)
H ( 2) 2.600000
A cutoff of 1.0D-12 yielded 207 shell pairs
There are 2646 function pairs
Smallest overlap matrix eigenvalue = 1.73E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000036 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 0.090382 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 0.1269410713 7.41e-04
2 -0.9829098960 2.54e-03
3 -0.9822482319 2.59e-03
4 -1.0008660278 5.55e-04
5 -1.0022049208 2.98e-05
6 -1.0022091275 1.77e-07
7 -1.0022091276 9.09e-08
8 -1.0022091276 3.94e-09
9 -1.0022091276 2.53e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.34s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -1.0022091276
Total energy in the final basis set = -1.0022091276
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
---------------------------------------------------
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1 0 20 0.020112 0.001861
2 0 20 0.000265 0.000028
3 20 0 0.000002 0.000000 Roots Converged
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---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 6.7717
Total energy for state 1: -0.75335498 au
<S**2> : 0.1145
S( 1) --> S( 2) amplitude = 0.2516 alpha
S( 2) --> S( 1) amplitude = 0.9635 alpha
Excited state 2: excitation energy (eV) = 7.4907
Total energy for state 2: -0.72692965 au
<S**2> : 1.8356
S( 1) --> S( 1) amplitude = 0.8215 alpha
S( 2) --> S( 2) amplitude = 0.5589 alpha
Excited state 3: excitation energy (eV) = 9.1467
Total energy for state 3: -0.66607357 au
<S**2> : 0.2365
S( 1) --> S( 1) amplitude = -0.5651 alpha
S( 2) --> S( 2) amplitude = 0.8237 alpha
Excited state 4: excitation energy (eV) = 9.9010
Total energy for state 4: -0.63835405 au
<S**2> : 0.1688
S( 1) --> S( 2) amplitude = 0.9619 alpha
S( 2) --> S( 1) amplitude = -0.2589 alpha
Excited state 5: excitation energy (eV) = 15.8174
Total energy for state 5: -0.42093046 au
<S**2> : 0.9052
S( 1) --> V( 2) amplitude = -0.3696 alpha
S( 2) --> V( 1) amplitude = 0.9217 alpha
Excited state 6: excitation energy (eV) = 16.0037
Total energy for state 6: -0.41408405 au
<S**2> : 1.0780
S( 1) --> V( 1) amplitude = -0.5028 alpha
S( 2) --> V( 2) amplitude = 0.8558 alpha
Excited state 7: excitation energy (eV) = 17.5302
Total energy for state 7: -0.35798672 au
<S**2> : 0.8626
S( 1) --> V( 1) amplitude = 0.8609 alpha
S( 2) --> V( 2) amplitude = 0.5081 alpha
Excited state 8: excitation energy (eV) = 17.7345
Total energy for state 8: -0.35047963 au
<S**2> : 0.8454
S( 1) --> V( 2) amplitude = 0.9239 alpha
S( 2) --> V( 1) amplitude = 0.3774 alpha
Excited state 9: excitation energy (eV) = 19.3802
Total energy for state 9: -0.28999946 au
<S**2> : 0.9890
S( 2) --> V( 3) amplitude = 0.9962 alpha
Excited state 10: excitation energy (eV) = 20.1495
Total energy for state 10: -0.26172741 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.2003 alpha
S( 2) --> V( 5) amplitude = 0.9797 alpha
Excited state 11: excitation energy (eV) = 20.1495
Total energy for state 11: -0.26172741 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.2003 alpha
S( 2) --> V( 4) amplitude = 0.9797 alpha
Excited state 12: excitation energy (eV) = 20.3909
Total energy for state 12: -0.25285728 au
<S**2> : 0.9929
S( 1) --> V( 3) amplitude = 0.9953 alpha
Excited state 13: excitation energy (eV) = 20.9982
Total energy for state 13: -0.23053847 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.8955 alpha
S( 2) --> V( 7) amplitude = 0.4447 alpha
Excited state 14: excitation energy (eV) = 20.9982
Total energy for state 14: -0.23053847 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8955 alpha
S( 2) --> V( 6) amplitude = 0.4447 alpha
Excited state 15: excitation energy (eV) = 22.6611
Total energy for state 15: -0.16942974 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.4449 alpha
S( 2) --> V( 7) amplitude = 0.8956 alpha
Excited state 16: excitation energy (eV) = 22.6611
Total energy for state 16: -0.16942974 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.4449 alpha
S( 2) --> V( 6) amplitude = 0.8956 alpha
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Excited state 17: excitation energy (eV) = 23.5253
Total energy for state 17: -0.13766842 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9796 alpha
S( 2) --> V( 5) amplitude = -0.2004 alpha
Excited state 18: excitation energy (eV) = 23.5253
Total energy for state 18: -0.13766842 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9796 alpha
S( 2) --> V( 4) amplitude = -0.2004 alpha
Excited state 19: excitation energy (eV) = 27.2359
Total energy for state 19: -0.00130810 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9957 alpha
Excited state 20: excitation energy (eV) = 28.2868
Total energy for state 20: 0.03731079 au
<S**2> : 0.9998
S( 1) --> V( 8) amplitude = 0.9972 alpha
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.77s
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System time 0.00s
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Wall time 1.10s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3407 -0.3019
-- Virtual --
0.1668 0.1793 0.2784 0.3187 0.3187 0.3854 0.3854 0.5578
0.9148 1.0037 1.5875 1.5875 1.6321 1.6500 1.6500 1.6569
1.8242 1.8304 1.8304 1.8434 1.8438 1.8473 1.8477 1.8852
1.8852 2.1722 2.7913 2.8194 4.1425 4.1425 4.1862 4.1862
4.2454 4.2743 5.7451 5.7452 5.7453 5.7453 5.7454 5.7454
5.7454 5.7454 5.7456 5.7456 5.7466 5.7466 5.7522 5.7690
7.6988 7.7246 7.7246 7.7379 7.7383 7.7405 7.7408 7.7594
7.7594 7.8954 9.1463 9.1619 9.2997 9.2997 9.3186 9.3186
9.3605 9.3647 22.1412 22.1950
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H -0.000000 1.000000
2 H -0.000000 1.000000
--------------------------------------------------------
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 -2.7771 XY -0.0000 YY -2.7771
XZ -0.0000 YZ -0.0000 ZZ -3.0082
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 -3.6713 XXXY -0.0000 XXYY -1.2238
XYYY -0.0000 YYYY -3.6713 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -6.0557 XYZZ -0.0000 YYZZ -6.0557
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -33.1673
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:16:312021FriJan2216:16:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.6\\\@
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Total job time: 2.85s(wall), 2.22s(cpu)
Fri Jan 22 16:16:31 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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