sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1.25.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_1.25.inp
qchem h2_1.25.inp_42858.0 /mnt/beegfs/tmpdir/qchem42858/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.25.inp_42858.0 /mnt/beegfs/tmpdir/qchem42858/
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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 16:15:00 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem42858//
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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 1.25
$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 -0.6250000000
2 H 0.0000000000 0.0000000000 0.6250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.42334177 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) 1.250000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 4.93E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000008 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 0.3277075172 9.32e-04
2 -0.8921234986 3.43e-03
3 -0.8913104612 3.47e-03
4 -0.9258483633 1.56e-03
5 -0.9381028390 9.45e-05
6 -0.9381568395 1.28e-06
7 -0.9381568525 1.29e-07
8 -0.9381568525 1.81e-08
9 -0.9381568525 1.06e-09
10 -0.9381568525 5.71e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.56s wall 1.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9381568525
Total energy in the final basis set = -0.9381568525
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 0.023593 0.001857
2 0 20 0.000420 0.000107
3 19 1 0.000004 0.000001
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) = 2.2106
Total energy for state 1: -0.85692058 au
<S**2> : 0.0831
S( 2) --> S( 1) amplitude = 0.9966 alpha
Excited state 2: excitation energy (eV) = 7.2476
Total energy for state 2: -0.67181193 au
<S**2> : 1.3821
S( 1) --> S( 1) amplitude = -0.2269 alpha
S( 2) --> S( 2) amplitude = 0.9692 alpha
Excited state 3: excitation energy (eV) = 9.4179
Total energy for state 3: -0.59205422 au
<S**2> : 0.7038
S( 1) --> S( 1) amplitude = 0.9653 alpha
S( 2) --> S( 2) amplitude = 0.2348 alpha
Excited state 4: excitation energy (eV) = 11.1498
Total energy for state 4: -0.52840758 au
<S**2> : 0.9266
S( 2) --> V( 1) amplitude = 0.9966 alpha
Excited state 5: excitation energy (eV) = 14.8055
Total energy for state 5: -0.39406465 au
<S**2> : 0.2227
S( 1) --> S( 2) amplitude = 0.9940 alpha
Excited state 6: excitation energy (eV) = 15.0538
Total energy for state 6: -0.38493921 au
<S**2> : 0.9479
S( 2) --> V( 2) amplitude = 0.9865 alpha
Excited state 7: excitation energy (eV) = 15.6969
Total energy for state 7: -0.36130743 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9995 alpha
Excited state 8: excitation energy (eV) = 15.6969
Total energy for state 8: -0.36130743 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9995 alpha
Excited state 9: excitation energy (eV) = 18.4799
Total energy for state 9: -0.25903183 au
<S**2> : 0.9725
S( 1) --> V( 1) amplitude = 0.9896 alpha
Excited state 10: excitation energy (eV) = 21.7472
Total energy for state 10: -0.13896336 au
<S**2> : 0.9920
S( 1) --> V( 2) amplitude = -0.2789 alpha
S( 2) --> V( 5) amplitude = 0.9574 alpha
Excited state 11: excitation energy (eV) = 22.2129
Total energy for state 11: -0.12184907 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.4921 alpha
S( 2) --> V( 7) amplitude = 0.8704 alpha
Excited state 12: excitation energy (eV) = 22.2129
Total energy for state 12: -0.12184907 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.4921 alpha
S( 2) --> V( 6) amplitude = 0.8704 alpha
Excited state 13: excitation energy (eV) = 22.4618
Total energy for state 13: -0.11269937 au
<S**2> : 0.7972
S( 1) --> V( 2) amplitude = 0.9541 alpha
S( 2) --> V( 5) amplitude = 0.2834 alpha
Excited state 14: excitation energy (eV) = 23.1522
Total energy for state 14: -0.08732944 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8704 alpha
S( 2) --> V( 7) amplitude = -0.4922 alpha
Excited state 15: excitation energy (eV) = 23.1522
Total energy for state 15: -0.08732943 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8704 alpha
S( 2) --> V( 6) amplitude = -0.4922 alpha
Excited state 16: excitation energy (eV) = 29.1259
Total energy for state 16: 0.13220159 au
<S**2> : 0.9980
S( 1) --> V( 5) amplitude = 0.9775 alpha
S( 2) --> V( 8) amplitude = -0.2080 alpha
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Excited state 17: excitation energy (eV) = 29.8326
Total energy for state 17: 0.15817201 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9995 alpha
Excited state 18: excitation energy (eV) = 29.8326
Total energy for state 18: 0.15817201 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9995 alpha
Excited state 19: excitation energy (eV) = 31.0799
Total energy for state 19: 0.20400827 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.2080 alpha
S( 2) --> V( 8) amplitude = 0.9776 alpha
Excited state 20: excitation energy (eV) = 34.6515
Total energy for state 20: 0.33526067 au
<S**2> : 0.9912
S( 2) --> V( 9) amplitude = 0.9976 alpha
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.92s
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System time 0.00s
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Wall time 1.56s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4657 -0.1913
-- Virtual --
0.1248 0.1967 0.2586 0.2586 0.4605 0.5049 0.5049 0.8084
0.9235 1.0175 1.4586 1.4586 1.4990 1.6580 1.6580 1.7495
1.7495 1.8364 1.8364 2.0423 2.0423 2.1276 2.5540 2.6707
2.6707 2.7654 2.8196 3.7799 4.0822 4.1050 4.1050 4.2439
4.2439 4.8296 5.2915 5.2915 5.4193 5.4193 5.6096 5.6096
5.8269 5.8269 6.2340 6.4053 6.4053 7.6650 7.6652 7.7356
7.7356 7.8288 7.8290 7.9307 7.9307 8.1462 8.1462 8.2442
8.6616 8.9999 9.1937 9.2254 9.2254 9.2646 9.3837 9.3837
9.6643 10.8183 22.2608 24.1301
--------------------------------------------------------------
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 -2.6541 XY 0.0000 YY -2.6541
XZ -0.0000 YZ -0.0000 ZZ -4.6374
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 -3.4573 XXXY 0.0000 XXYY -1.1524
XYYY 0.0000 YYYY -3.4573 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.3386 XYZZ 0.0000 YYZZ -3.3386
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -17.6033
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:042021FriJan2216:15:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.25\\\@
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Total job time: 3.56s(wall), 2.59s(cpu)
Fri Jan 22 16:15:04 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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