sfBSE/output/H2/SF-TDDFT/blyp/h2_3.80.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_3.80.inp
qchem h2_3.80.inp_19402.0 /mnt/beegfs/tmpdir/qchem19402/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.80.inp_19402.0 /mnt/beegfs/tmpdir/qchem19402/
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 Fri Jan 22 16:27:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19402//
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 3.80
$end
$rem
JOBTYPE = sp
METHOD = BLYP
BASIS = CC-PVQZ
PURECART = 2222
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.9000000000
2 H 0.0000000000 0.0000000000 1.9000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.13925716 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) 3.800000
A cutoff of 1.0D-12 yielded 182 shell pairs
There are 2173 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000008 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: 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 0.0651993170 6.80e-04
2 -0.9722169418 2.02e-03
3 -0.9657431432 2.31e-03
4 -0.9909482665 8.37e-04
5 -0.9953092671 2.83e-05
6 -0.9953145279 8.72e-08
7 -0.9953145279 1.18e-08
8 -0.9953145279 1.82e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.71s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9953145279
Total energy in the final basis set = -0.9953145279
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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) = 8.1388
Total energy for state 1: -0.69621937 au
<S**2> : 0.2069
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 8.3053
Total energy for state 2: -0.69010179 au
<S**2> : 1.0000
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 8.8811
Total energy for state 3: -0.66893851 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 9.0476
Total energy for state 4: -0.66282093 au
<S**2> : 0.1708
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 16.5091
Total energy for state 5: -0.38861736 au
<S**2> : 0.8095
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 16.6755
Total energy for state 6: -0.38249978 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 17.1673
Total energy for state 7: -0.36442964 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 17.3337
Total energy for state 8: -0.35831206 au
<S**2> : 0.8477
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 21.5902
Total energy for state 9: -0.20188748 au
<S**2> : 0.9972
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 21.7567
Total energy for state 10: -0.19576989 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 21.9897
Total energy for state 11: -0.18720837 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 21.9897
Total energy for state 12: -0.18720837 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 22.1183
Total energy for state 13: -0.18248269 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 22.1183
Total energy for state 14: -0.18248269 au
<S**2> : 1.0000
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 22.1562
Total energy for state 15: -0.18109078 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 22.1562
Total energy for state 16: -0.18109078 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 22.2847
Total energy for state 17: -0.17636510 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 22.2847
Total energy for state 18: -0.17636510 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 23.2369
Total energy for state 19: -0.14137538 au
<S**2> : 1.0000
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 23.4033
Total energy for state 20: -0.13525779 au
<S**2> : 0.9962
S( 1) --> V( 8) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.07s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.2743 -0.2682
-- Virtual --
0.1287 0.1692 0.3130 0.3243 0.3243 0.3281 0.3281 0.3630
0.9266 0.9304 1.5471 1.5757 1.5757 1.5830 1.5830 1.6354
1.7987 1.7987 1.7988 1.7988 1.7991 1.7991 1.7991 1.7991
1.7992 1.8014 2.7192 2.7215 4.0632 4.0944 4.0944 4.1022
4.1022 4.1579 5.6751 5.6751 5.6764 5.6764 5.6764 5.6764
5.6765 5.6765 5.6765 5.6765 5.6765 5.6765 5.6765 5.6765
7.6505 7.6505 7.6508 7.6508 7.6509 7.6509 7.6509 7.6509
7.6511 7.6518 9.0160 9.0184 9.1950 9.2112 9.2112 9.2151
9.2151 9.2439 21.9065 21.9782
--------------------------------------------------------------
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 -2.8404 XY -0.0000 YY -2.8404
XZ -0.0000 YZ 0.0000 ZZ -2.8519
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 -3.8723 XXXY -0.0000 XXYY -1.2908
XYYY -0.0000 YYYY -3.8723 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -11.5502 XYZZ -0.0000 YYZZ -11.5502
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -65.5103
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:27:042021FriJan2216:27:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.8\\\@
Total job time: 1.07s(wall), 0.84s(cpu)
Fri Jan 22 16:27:04 2021
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