sfBSE/output/H2/SF-TDDFT/blyp/h2_0.75.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_0.75.inp
qchem h2_0.75.inp_14722.0 /mnt/beegfs/tmpdir/qchem14722/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_14722.0 /mnt/beegfs/tmpdir/qchem14722/
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 16:25:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem14722//
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 0.75
$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 -0.3750000000
2 H 0.0000000000 0.0000000000 0.3750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.70556961 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) 0.750000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 3.24E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000003 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 0.5822913445 1.02e-03
2 -0.6966365885 3.84e-03
3 -0.6868014272 4.08e-03
4 -0.7314866964 2.91e-03
5 -0.7671563512 1.67e-03
6 -0.7862435264 8.62e-05
7 -0.7862961438 2.12e-06
8 -0.7862961751 2.21e-07
9 -0.7862961755 3.55e-09
10 -0.7862961755 9.34e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.08s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7862961755
Total energy in the final basis set = -0.7862961755
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) = -1.6987
Total energy for state 1: -0.84872357 au
<S**2> : 0.0760
S( 2) --> S( 1) amplitude = 1.0000 alpha
Excited state 2: excitation energy (eV) = 6.4361
Total energy for state 2: -0.54977511 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 1.0000 alpha
Excited state 3: excitation energy (eV) = 8.0253
Total energy for state 3: -0.49137313 au
<S**2> : 0.9395
S( 2) --> V( 1) amplitude = 1.0000 alpha
Excited state 4: excitation energy (eV) = 12.5970
Total energy for state 4: -0.32336674 au
<S**2> : 1.0000
S( 1) --> S( 1) amplitude = 1.0000 alpha
Excited state 5: excitation energy (eV) = 13.6433
Total energy for state 5: -0.28491285 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 1.0000 alpha
Excited state 6: excitation energy (eV) = 13.6433
Total energy for state 6: -0.28491285 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 1.0000 alpha
Excited state 7: excitation energy (eV) = 15.7181
Total energy for state 7: -0.20866632 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 1.0000 alpha
Excited state 8: excitation energy (eV) = 20.7318
Total energy for state 8: -0.02441827 au
<S**2> : 0.1800
S( 1) --> S( 2) amplitude = 1.0000 alpha
Excited state 9: excitation energy (eV) = 22.1943
Total energy for state 9: 0.02932957 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 1.0000 alpha
Excited state 10: excitation energy (eV) = 22.1943
Total energy for state 10: 0.02932957 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 1.0000 alpha
Excited state 11: excitation energy (eV) = 22.3210
Total energy for state 11: 0.03398370 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 1.0000 alpha
Excited state 12: excitation energy (eV) = 22.4055
Total energy for state 12: 0.03709174 au
<S**2> : 0.9998
S( 2) --> V( 7) amplitude = 1.0000 alpha
Excited state 13: excitation energy (eV) = 27.9390
Total energy for state 13: 0.24044398 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 1.0000 alpha
Excited state 14: excitation energy (eV) = 27.9390
Total energy for state 14: 0.24044398 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 1.0000 alpha
Excited state 15: excitation energy (eV) = 29.4599
Total energy for state 15: 0.29633582 au
<S**2> : 0.9862
S( 2) --> V( 8) amplitude = 1.0000 alpha
Excited state 16: excitation energy (eV) = 30.0138
Total energy for state 16: 0.31669051 au
<S**2> : 0.8302
S( 1) --> V( 4) amplitude = 1.0000 alpha
Excited state 17: excitation energy (eV) = 30.9358
Total energy for state 17: 0.35057485 au
<S**2> : 1.0000
S( 2) --> V( 9) amplitude = 1.0000 alpha
Excited state 18: excitation energy (eV) = 36.4900
Total energy for state 18: 0.55468640 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 1.0000 alpha
Excited state 19: excitation energy (eV) = 36.4900
Total energy for state 19: 0.55468640 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 1.0000 alpha
Excited state 20: excitation energy (eV) = 36.7012
Total energy for state 20: 0.56244857 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 1.0000 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.08s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5993 -0.0740
-- Virtual --
0.0568 0.2056 0.2056 0.2168 0.5020 0.5223 0.5223 0.7665
0.8498 0.9884 1.3185 1.3185 1.5419 1.5419 1.6625 1.8158
1.8158 2.1156 2.1156 2.1695 2.1695 2.2380 2.4692 2.8026
2.9047 2.9047 3.0226 3.7711 3.7711 4.0023 4.4283 4.4283
4.5551 5.1541 5.1541 5.6127 5.6128 6.1958 6.1958 6.8045
6.8045 6.9531 7.0123 7.0123 7.0962 7.0963 7.1868 7.3418
7.3420 7.7279 7.7279 8.0553 8.4713 8.4715 8.7584 8.8505
9.1189 9.1189 9.1942 9.1942 9.2600 11.6554 11.9486 11.9486
12.3846 15.3391 24.8094 25.1540
--------------------------------------------------------------
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 -3.0869 XY -0.0000 YY -3.0869
XZ -0.0000 YZ 0.0000 ZZ -7.3373
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 -5.0815 XXXY -0.0000 XXYY -1.6938
XYYY -0.0000 YYYY -5.0815 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -4.9915 XYZZ -0.0000 YYZZ -4.9915
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.7633
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:25:242021FriJan2216:25:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.75\\\@
Total job time: 1.49s(wall), 1.21s(cpu)
Fri Jan 22 16:25:24 2021
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