sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1,05.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_1,05.inp
qchem h2_1,05.inp_16806.0 /mnt/beegfs/tmpdir/qchem16806/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,05.inp_16806.0 /mnt/beegfs/tmpdir/qchem16806/
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 15:26:17 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16806//
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 1.05
$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 -0.5250000000
2 H 0.0000000000 0.0000000000 0.5250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.50397830 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) 1.050000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.24E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.4013462918 9.72e-04
2 -0.8421883360 3.99e-03
3 -0.8411651941 4.04e-03
4 -0.8765363014 2.23e-03
5 -0.8990824461 2.22e-04
6 -0.8993661663 5.43e-06
7 -0.8993663528 2.47e-07
8 -0.8993663531 6.72e-08
9 -0.8993663531 4.75e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8993663531
Total energy in the final basis set = -0.8993663531
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 0.020177 0.002027
2 0 16 0.001427 0.001130
3 15 1 0.000019 0.000015
4 16 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.4984
Total energy for state 1: -0.88104935 au
<S**2> : 0.0744
S( 2) --> S( 1) amplitude = 0.9977 alpha
Excited state 2: excitation energy (eV) = 6.7198
Total energy for state 2: -0.65241664 au
<S**2> : 1.2217
S( 2) --> S( 2) amplitude = 0.9886 alpha
Excited state 3: excitation energy (eV) = 9.7480
Total energy for state 3: -0.54113263 au
<S**2> : 0.9360
S( 2) --> V( 1) amplitude = 0.9977 alpha
Excited state 4: excitation energy (eV) = 9.8802
Total energy for state 4: -0.53627394 au
<S**2> : 0.8700
S( 1) --> S( 1) amplitude = 0.9818 alpha
Excited state 5: excitation energy (eV) = 14.5891
Total energy for state 5: -0.36322530 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9997 alpha
Excited state 6: excitation energy (eV) = 14.5891
Total energy for state 6: -0.36322530 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9997 alpha
Excited state 7: excitation energy (eV) = 14.8680
Total energy for state 7: -0.35297740 au
<S**2> : 0.9257
S( 2) --> V( 4) amplitude = 0.9904 alpha
Excited state 8: excitation energy (eV) = 16.6598
Total energy for state 8: -0.28713093 au
<S**2> : 0.2069
S( 1) --> S( 2) amplitude = 0.9940 alpha
Excited state 9: excitation energy (eV) = 19.4704
Total energy for state 9: -0.18384179 au
<S**2> : 0.9878
S( 1) --> V( 1) amplitude = 0.9931 alpha
Excited state 10: excitation energy (eV) = 21.7437
Total energy for state 10: -0.10029879 au
<S**2> : 0.9995
S( 2) --> V( 5) amplitude = 0.9954 alpha
Excited state 11: excitation energy (eV) = 22.0346
Total energy for state 11: -0.08960814 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.1623 alpha
S( 2) --> V( 7) amplitude = 0.9867 alpha
Excited state 12: excitation energy (eV) = 22.0346
Total energy for state 12: -0.08960814 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = -0.1623 alpha
S( 2) --> V( 6) amplitude = 0.9867 alpha
Excited state 13: excitation energy (eV) = 24.2586
Total energy for state 13: -0.00787831 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9866 alpha
S( 2) --> V( 7) amplitude = 0.1624 alpha
Excited state 14: excitation energy (eV) = 24.2586
Total energy for state 14: -0.00787831 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9866 alpha
S( 2) --> V( 6) amplitude = 0.1624 alpha
Excited state 15: excitation energy (eV) = 24.5717
Total energy for state 15: 0.00362631 au
<S**2> : 0.8040
S( 1) --> V( 4) amplitude = 0.9923 alpha
Excited state 16: excitation energy (eV) = 30.6566
Total energy for state 16: 0.22724222 au
<S**2> : 0.9989
S( 1) --> V( 5) amplitude = -0.3443 alpha
S( 2) --> V( 8) amplitude = 0.9383 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.80s
System time 0.00s
Wall time 2.40s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5236 -0.1579
-- Virtual --
0.1073 0.2073 0.2494 0.2494 0.4924 0.5257 0.5257 0.8358
0.8792 1.0218 1.4211 1.4211 1.5793 1.6197 1.6197 1.7998
1.7998 1.9541 1.9541 2.1157 2.1157 2.1728 2.6286 2.8182
2.8182 2.8433 2.8939 3.9577 4.0346 4.0346 4.1518 4.2888
4.2888 5.2589 5.2589 5.4612 5.4612 5.4991 5.8761 5.8761
5.9499 5.9499 6.9380 6.9380 6.9954 7.6192 7.6196 7.7590
7.7590 7.8192 7.8195 7.9836 7.9836 8.2737 8.5214 8.8746
8.8746 8.9578 9.1413 9.2368 9.2368 9.5779 9.5779 9.6184
10.2079 12.2778 22.0454 25.5917
--------------------------------------------------------------
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 -2.7269 XY -0.0000 YY -2.7269
XZ 0.0000 YZ 0.0000 ZZ -5.3809
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 -3.7527 XXXY -0.0000 XXYY -1.2509
XYYY -0.0000 YYYY -3.7527 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.6054 XYZZ -0.0000 YYZZ -3.6054
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -18.8630
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:222020ThuDec1715:26:222020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.05\\\@
Total job time: 4.71s(wall), 2.17s(cpu)
Thu Dec 17 15:26:22 2020
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