sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1.30.log

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Running Job 1 of 1 h2_1.30.inp
qchem h2_1.30.inp_43204.0 /mnt/beegfs/tmpdir/qchem43204/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.30.inp_43204.0 /mnt/beegfs/tmpdir/qchem43204/
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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 16:15:04 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem43204//
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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 1.30
$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 -0.6500000000
2 H 0.0000000000 0.0000000000 0.6500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.40705939 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) 1.300000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 5.70E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000009 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 0.3128364406 9.21e-04
2 -0.9016604261 3.34e-03
3 -0.9008985110 3.37e-03
4 -0.9346946759 1.46e-03
5 -0.9454265605 8.24e-05
6 -0.9454676761 9.83e-07
7 -0.9454676839 1.36e-07
8 -0.9454676840 1.40e-08
9 -0.9454676840 9.38e-10 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 = -0.9454676840
Total energy in the final basis set = -0.9454676840
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 0.023522 0.001775
2 0 20 0.000548 0.000236
3 19 1 0.000005 0.000002
4 20 0 0.000003 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) = 2.5715
Total energy for state 1: -0.85096709 au
<S**2> : 0.0848
S( 2) --> S( 1) amplitude = 0.9964 alpha
Excited state 2: excitation energy (eV) = 7.3509
Total energy for state 2: -0.67532589 au
<S**2> : 1.4345
S( 1) --> S( 1) amplitude = 0.2600 alpha
S( 2) --> S( 2) amplitude = 0.9604 alpha
Excited state 3: excitation energy (eV) = 9.3291
Total energy for state 3: -0.60262820 au
<S**2> : 0.6495
S( 1) --> S( 1) amplitude = 0.9573 alpha
S( 2) --> S( 2) amplitude = -0.2679 alpha
Excited state 4: excitation energy (eV) = 11.4678
Total energy for state 4: -0.52403552 au
<S**2> : 0.9245
S( 2) --> V( 1) amplitude = 0.9961 alpha
Excited state 5: excitation energy (eV) = 14.4237
Total energy for state 5: -0.41540466 au
<S**2> : 0.2238
S( 1) --> S( 2) amplitude = 0.9937 alpha
Excited state 6: excitation energy (eV) = 15.1010
Total energy for state 6: -0.39051666 au
<S**2> : 0.9545
S( 2) --> V( 2) amplitude = 0.9849 alpha
Excited state 7: excitation energy (eV) = 15.9507
Total energy for state 7: -0.35929184 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9995 alpha
Excited state 8: excitation energy (eV) = 15.9507
Total energy for state 8: -0.35929184 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9995 alpha
Excited state 9: excitation energy (eV) = 18.3043
Total energy for state 9: -0.27279638 au
<S**2> : 0.9680
S( 1) --> V( 1) amplitude = 0.9882 alpha
Excited state 10: excitation energy (eV) = 21.6519
Total energy for state 10: -0.14977682 au
<S**2> : 0.9587
S( 1) --> V( 2) amplitude = -0.5166 alpha
S( 2) --> V( 5) amplitude = 0.8513 alpha
Excited state 11: excitation energy (eV) = 22.0836
Total energy for state 11: -0.13391070 au
<S**2> : 0.8299
S( 1) --> V( 2) amplitude = 0.8491 alpha
S( 2) --> V( 5) amplitude = 0.5218 alpha
Excited state 12: excitation energy (eV) = 22.1720
Total energy for state 12: -0.13066199 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6303 alpha
S( 2) --> V( 7) amplitude = 0.7762 alpha
Excited state 13: excitation energy (eV) = 22.1720
Total energy for state 13: -0.13066199 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6303 alpha
S( 2) --> V( 6) amplitude = 0.7762 alpha
Excited state 14: excitation energy (eV) = 23.0164
Total energy for state 14: -0.09962991 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7762 alpha
S( 2) --> V( 7) amplitude = -0.6304 alpha
Excited state 15: excitation energy (eV) = 23.0164
Total energy for state 15: -0.09962991 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7762 alpha
S( 2) --> V( 6) amplitude = -0.6304 alpha
Excited state 16: excitation energy (eV) = 28.5949
Total energy for state 16: 0.10537576 au
<S**2> : 0.9979
S( 1) --> V( 5) amplitude = 0.9851 alpha
S( 2) --> V( 8) amplitude = -0.1678 alpha
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Excited state 17: excitation energy (eV) = 29.3917
Total energy for state 17: 0.13465870 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9994 alpha
Excited state 18: excitation energy (eV) = 29.3917
Total energy for state 18: 0.13465870 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9994 alpha
Excited state 19: excitation energy (eV) = 31.0589
Total energy for state 19: 0.19592535 au
<S**2> : 0.9999
S( 1) --> V( 5) amplitude = 0.1677 alpha
S( 2) --> V( 8) amplitude = 0.9853 alpha
Excited state 20: excitation energy (eV) = 35.1405
Total energy for state 20: 0.34592107 au
<S**2> : 0.9913
S( 2) --> V( 9) amplitude = 0.9965 alpha
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.90s
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System time 0.00s
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Wall time 1.71s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4544 -0.1990
-- Virtual --
0.1284 0.1946 0.2607 0.2607 0.4514 0.4995 0.4995 0.8005
0.9319 1.0165 1.4683 1.4683 1.4791 1.6693 1.6693 1.7387
1.7387 1.8098 1.8098 2.0252 2.0252 2.1106 2.5064 2.6283
2.6283 2.7599 2.8156 3.6941 4.1093 4.1141 4.1141 4.2398
4.2398 4.7437 5.3303 5.3303 5.3623 5.3623 5.6364 5.6364
5.8071 5.8071 6.0679 6.2969 6.2969 7.4799 7.4799 7.6694
7.6696 7.8282 7.8284 7.9040 7.9040 8.1879 8.1879 8.2432
8.6661 8.9045 9.2352 9.2352 9.2458 9.2469 9.3701 9.3701
9.5389 10.5415 22.2386 23.8086
--------------------------------------------------------------
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 -2.6478 XY -0.0000 YY -2.6478
XZ 0.0000 YZ -0.0000 ZZ -4.4938
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 -3.4234 XXXY -0.0000 XXYY -1.1411
XYYY -0.0000 YYYY -3.4234 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.3228 XYZZ -0.0000 YYZZ -3.3228
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.5460
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:082021FriJan2216:15:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.3\\\@
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Total job time: 3.44s(wall), 2.36s(cpu)
Fri Jan 22 16:15:08 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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