sfBSE/output/H2/SF-TDDFT/b3lyp/h2_2,50.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_2,50.inp
qchem h2_2,50.inp_24733.0 /mnt/beegfs/tmpdir/qchem24733/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,50.inp_24733.0 /mnt/beegfs/tmpdir/qchem24733/
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 Thu Dec 17 15:30:50 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem24733//
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 2.50
$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
CIS_N_ROOTS = 16
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.2500000000
2 H 0.0000000000 0.0000000000 1.2500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.21167088 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) 2.500000
A cutoff of 1.0D-12 yielded 209 shell pairs
There are 2652 function pairs
Smallest overlap matrix eigenvalue = 1.72E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000033 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 0.1343767876 7.49e-04
2 -0.9815473058 2.56e-03
3 -0.9809125801 2.61e-03
4 -1.0000122490 5.83e-04
5 -1.0015115975 3.09e-05
6 -1.0015162116 2.10e-07
7 -1.0015162118 9.32e-08
8 -1.0015162118 4.60e-09
9 -1.0015162118 2.43e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0015162118
Total energy in the final basis set = -1.0015162118
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 16 0.018495 0.001877
2 0 16 0.000641 0.000163
3 13 3 0.000012 0.000005
4 16 0 0.000002 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 6.6523
Total energy for state 1: -0.75704753 au
<S**2> : 0.1125
S( 1) --> S( 2) amplitude = -0.2271 alpha
S( 2) --> S( 1) amplitude = 0.9697 alpha
Excited state 2: excitation energy (eV) = 7.5124
Total energy for state 2: -0.72544089 au
<S**2> : 1.8393
S( 1) --> S( 1) amplitude = 0.8184 alpha
S( 2) --> S( 2) amplitude = -0.5633 alpha
Excited state 3: excitation energy (eV) = 9.1329
Total energy for state 3: -0.66588865 au
<S**2> : 0.2318
S( 1) --> S( 1) amplitude = 0.5694 alpha
S( 2) --> S( 2) amplitude = 0.8208 alpha
Excited state 4: excitation energy (eV) = 10.0333
Total energy for state 4: -0.63280102 au
<S**2> : 0.1705
S( 1) --> S( 2) amplitude = 0.9678 alpha
S( 2) --> S( 1) amplitude = 0.2345 alpha
Excited state 5: excitation energy (eV) = 15.6871
Total energy for state 5: -0.42502728 au
<S**2> : 0.9070
S( 1) --> V( 2) amplitude = -0.3226 alpha
S( 2) --> V( 1) amplitude = 0.9396 alpha
Excited state 6: excitation energy (eV) = 15.9591
Total energy for state 6: -0.41503063 au
<S**2> : 1.0738
S( 1) --> V( 1) amplitude = -0.4828 alpha
S( 2) --> V( 2) amplitude = 0.8672 alpha
Excited state 7: excitation energy (eV) = 17.4847
Total energy for state 7: -0.35896600 au
<S**2> : 0.8687
S( 1) --> V( 1) amplitude = 0.8723 alpha
S( 2) --> V( 2) amplitude = 0.4879 alpha
Excited state 8: excitation energy (eV) = 17.7799
Total energy for state 8: -0.34811701 au
<S**2> : 0.8454
S( 1) --> V( 2) amplitude = 0.9406 alpha
S( 2) --> V( 1) amplitude = 0.3306 alpha
Excited state 9: excitation energy (eV) = 19.5466
Total energy for state 9: -0.28319230 au
<S**2> : 0.9874
S( 2) --> V( 3) amplitude = 0.9959 alpha
Excited state 10: excitation energy (eV) = 19.9375
Total energy for state 10: -0.26882733 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1726 alpha
S( 2) --> V( 5) amplitude = 0.9849 alpha
Excited state 11: excitation energy (eV) = 19.9375
Total energy for state 11: -0.26882733 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.1726 alpha
S( 2) --> V( 4) amplitude = 0.9849 alpha
Excited state 12: excitation energy (eV) = 20.7207
Total energy for state 12: -0.24004584 au
<S**2> : 0.9919
S( 1) --> V( 3) amplitude = 0.9954 alpha
Excited state 13: excitation energy (eV) = 20.9630
Total energy for state 13: -0.23113853 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9116 alpha
S( 2) --> V( 7) amplitude = -0.4107 alpha
Excited state 14: excitation energy (eV) = 20.9630
Total energy for state 14: -0.23113853 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9116 alpha
S( 2) --> V( 6) amplitude = 0.4107 alpha
Excited state 15: excitation energy (eV) = 22.6854
Total energy for state 15: -0.16784282 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.4109 alpha
S( 2) --> V( 7) amplitude = 0.9116 alpha
Excited state 16: excitation energy (eV) = 22.6854
Total energy for state 16: -0.16784282 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.4109 alpha
S( 2) --> V( 6) amplitude = 0.9116 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
System time 0.00s
Wall time 3.67s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3436 -0.2987
-- Virtual --
0.1673 0.1791 0.2832 0.3140 0.3140 0.3911 0.3911 0.5756
0.9149 1.0054 1.5864 1.5864 1.6333 1.6472 1.6472 1.6897
1.7974 1.8219 1.8219 1.8421 1.8423 1.8487 1.8489 1.9046
1.9046 2.2360 2.8061 2.8169 4.1454 4.1454 4.1865 4.1865
4.2607 4.2708 5.7451 5.7452 5.7453 5.7453 5.7453 5.7454
5.7454 5.7454 5.7455 5.7455 5.7480 5.7480 5.7507 5.7790
7.6810 7.7164 7.7164 7.7372 7.7373 7.7415 7.7417 7.7710
7.7710 7.9580 9.1554 9.1599 9.3008 9.3008 9.3196 9.3196
9.3396 9.3872 22.1409 22.2498
--------------------------------------------------------------
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 -2.7703 XY 0.0000 YY -2.7703
XZ -0.0000 YZ 0.0000 ZZ -3.0481
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 -3.6536 XXXY 0.0000 XXYY -1.2179
XYYY 0.0000 YYYY -3.6536 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -5.7126 XYZZ 0.0000 YYZZ -5.7126
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -31.1795
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:30:572020ThuDec1715:30:572020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.5\\\@
Total job time: 7.31s(wall), 2.21s(cpu)
Thu Dec 17 15:30:57 2020
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