sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1.50.log

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Running Job 1 of 1 h2_1.50.inp
qchem h2_1.50.inp_43937.0 /mnt/beegfs/tmpdir/qchem43937/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.50.inp_43937.0 /mnt/beegfs/tmpdir/qchem43937/
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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 16:15:17 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem43937//
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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 1.50
$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
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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 -0.7500000000
2 H 0.0000000000 0.0000000000 0.7500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.35278481 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) 1.500000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.05E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000012 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 0.2632643067 8.81e-04
2 -0.9312385444 3.07e-03
3 -0.9306448990 3.10e-03
4 -0.9609180455 1.16e-03
5 -0.9677424988 5.88e-05
6 -0.9677631080 4.89e-07
7 -0.9677631098 1.43e-07
8 -0.9677631099 6.98e-09
9 -0.9677631099 4.63e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.34s wall 1.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9677631099
Total energy in the final basis set = -0.9677631099
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 0.022767 0.001675
2 0 20 0.001391 0.001072
3 19 1 0.000008 0.000005
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) = 3.7922
Total energy for state 1: -0.82840369 au
<S**2> : 0.0907
S( 2) --> S( 1) amplitude = 0.9952 alpha
Excited state 2: excitation energy (eV) = 7.6338
Total energy for state 2: -0.68722731 au
<S**2> : 1.6715
S( 1) --> S( 1) amplitude = -0.4254 alpha
S( 2) --> S( 2) amplitude = 0.8974 alpha
Excited state 3: excitation energy (eV) = 9.0844
Total energy for state 3: -0.63391837 au
<S**2> : 0.4057
S( 1) --> S( 1) amplitude = 0.8976 alpha
S( 2) --> S( 2) amplitude = 0.4332 alpha
Excited state 4: excitation energy (eV) = 12.5709
Total energy for state 4: -0.50579177 au
<S**2> : 0.8775
S( 1) --> S( 2) amplitude = 0.2281 alpha
S( 2) --> V( 1) amplitude = 0.9665 alpha
Excited state 5: excitation energy (eV) = 13.1680
Total energy for state 5: -0.48384653 au
<S**2> : 0.2609
S( 1) --> S( 2) amplitude = 0.9668 alpha
S( 2) --> V( 1) amplitude = -0.2377 alpha
Excited state 6: excitation energy (eV) = 15.2832
Total energy for state 6: -0.40611747 au
<S**2> : 0.9822
S( 1) --> V( 1) amplitude = 0.1783 alpha
S( 2) --> V( 2) amplitude = 0.9758 alpha
Excited state 7: excitation energy (eV) = 16.8732
Total energy for state 7: -0.34768416 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9991 alpha
Excited state 8: excitation energy (eV) = 16.8732
Total energy for state 8: -0.34768416 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9991 alpha
Excited state 9: excitation energy (eV) = 17.7971
Total energy for state 9: -0.31373220 au
<S**2> : 0.9484
S( 1) --> V( 1) amplitude = 0.9796 alpha
S( 2) --> V( 2) amplitude = -0.1855 alpha
Excited state 10: excitation energy (eV) = 20.4939
Total energy for state 10: -0.21462541 au
<S**2> : 0.8090
S( 1) --> V( 2) amplitude = 0.9767 alpha
S( 2) --> V( 5) amplitude = -0.1775 alpha
Excited state 11: excitation energy (eV) = 21.5450
Total energy for state 11: -0.17600027 au
<S**2> : 0.9839
S( 1) --> V( 2) amplitude = 0.1794 alpha
S( 2) --> V( 5) amplitude = 0.9825 alpha
Excited state 12: excitation energy (eV) = 21.7213
Total energy for state 12: -0.16951875 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9050 alpha
S( 2) --> V( 7) amplitude = -0.4252 alpha
Excited state 13: excitation energy (eV) = 21.7213
Total energy for state 13: -0.16951875 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9050 alpha
S( 2) --> V( 6) amplitude = 0.4252 alpha
Excited state 14: excitation energy (eV) = 22.9023
Total energy for state 14: -0.12611882 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.4253 alpha
S( 2) --> V( 7) amplitude = 0.9050 alpha
Excited state 15: excitation energy (eV) = 22.9023
Total energy for state 15: -0.12611882 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.4253 alpha
S( 2) --> V( 6) amplitude = 0.9050 alpha
Excited state 16: excitation energy (eV) = 26.6418
Total energy for state 16: 0.01130346 au
<S**2> : 0.9969
S( 1) --> V( 5) amplitude = 0.9936 alpha
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Excited state 17: excitation energy (eV) = 27.8690
Total energy for state 17: 0.05640479 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9990 alpha
Excited state 18: excitation energy (eV) = 27.8690
Total energy for state 18: 0.05640479 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9990 alpha
Excited state 19: excitation energy (eV) = 30.8299
Total energy for state 19: 0.16521345 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9938 alpha
Excited state 20: excitation energy (eV) = 35.9624
Total energy for state 20: 0.35382910 au
<S**2> : 0.9986
S( 1) --> V( 8) amplitude = 0.9706 alpha
S( 2) --> V( 9) amplitude = -0.2344 alpha
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.93s
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System time 0.00s
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Wall time 1.13s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4182 -0.2267
-- Virtual --
0.1407 0.1882 0.2688 0.2688 0.4138 0.4776 0.4776 0.7660
0.9547 1.0141 1.4142 1.5089 1.5089 1.7014 1.7014 1.7187
1.7187 1.7200 1.7200 1.9641 1.9641 2.0219 2.2942 2.4565
2.4565 2.7512 2.8085 3.3761 4.1130 4.1130 4.2332 4.2332
4.2590 4.5681 5.3526 5.3526 5.5184 5.5184 5.5831 5.7049
5.7049 5.7610 5.7610 5.9797 5.9797 6.6564 6.6564 7.6730
7.6782 7.6786 7.7840 7.7840 7.8124 7.8128 8.2049 8.2049
8.4104 8.8052 9.1104 9.2909 9.2909 9.3360 9.3360 9.4339
9.4499 9.8425 22.1623 23.1282
--------------------------------------------------------------
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 -2.6493 XY 0.0000 YY -2.6493
XZ 0.0000 YZ -0.0000 ZZ -4.0355
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 -3.3810 XXXY 0.0000 XXYY -1.1270
XYYY 0.0000 YYYY -3.3810 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.4051 XYZZ 0.0000 YYZZ -3.4051
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -18.0690
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:202021FriJan2216:15:202021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.5\\\@
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Total job time: 2.82s(wall), 2.38s(cpu)
Fri Jan 22 16:15:20 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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