sfBSE/output/H2/SF-TDDFT/b3lyp/h2_0.75.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_0.75.inp
qchem h2_0.75.inp_41196.0 /mnt/beegfs/tmpdir/qchem41196/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_41196.0 /mnt/beegfs/tmpdir/qchem41196/
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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 16:14:23 2021
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem41196//
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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 0.75
$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 -0.3750000000
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: 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 0.5852939871 1.03e-03
2 -0.7047003333 6.81e-03
3 -0.7043574771 6.84e-03
4 -0.7203342384 5.76e-03
5 -0.7286220449 5.22e-03
6 -0.7296150957 5.16e-03
7 -0.7641839833 2.93e-03
8 -0.7939803783 3.41e-04
9 -0.7945703183 8.06e-06
10 -0.7945705535 1.42e-06
11 -0.7945705660 1.21e-07
12 -0.7945705660 1.39e-09
13 -0.7945705660 4.81e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.80s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.7945705660
Total energy in the final basis set = -0.7945705660
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 0.022822 0.002193
2 0 20 0.001501 0.001224
3 19 1 0.000015 0.000013
4 20 0 0.000002 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) = -3.0218
Total energy for state 1: -0.90561814 au
<S**2> : 0.0582
S( 2) --> S( 1) amplitude = 0.9992 alpha
Excited state 2: excitation energy (eV) = 5.7529
Total energy for state 2: -0.58315598 au
<S**2> : 1.0945
S( 2) --> S( 2) amplitude = 0.9972 alpha
Excited state 3: excitation energy (eV) = 7.4343
Total energy for state 3: -0.52136483 au
<S**2> : 0.9546
S( 2) --> V( 1) amplitude = 0.9991 alpha
Excited state 4: excitation energy (eV) = 10.8999
Total energy for state 4: -0.39400618 au
<S**2> : 0.9871
S( 1) --> S( 1) amplitude = 0.9886 alpha
Excited state 5: excitation energy (eV) = 12.7100
Total energy for state 5: -0.32748514 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9999 alpha
Excited state 6: excitation energy (eV) = 12.7100
Total energy for state 6: -0.32748514 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9999 alpha
Excited state 7: excitation energy (eV) = 14.7525
Total energy for state 7: -0.25242553 au
<S**2> : 0.9220
S( 2) --> V( 4) amplitude = 0.9926 alpha
Excited state 8: excitation energy (eV) = 20.7788
Total energy for state 8: -0.03096491 au
<S**2> : 0.2328
S( 1) --> S( 2) amplitude = 0.9325 alpha
S( 2) --> V( 7) amplitude = -0.3510 alpha
Excited state 9: excitation energy (eV) = 21.2982
Total energy for state 9: -0.01187530 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 0.9990 alpha
Excited state 10: excitation energy (eV) = 21.2982
Total energy for state 10: -0.01187530 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 0.9990 alpha
Excited state 11: excitation energy (eV) = 21.4955
Total energy for state 11: -0.00462695 au
<S**2> : 0.8976
S( 1) --> S( 2) amplitude = 0.3518 alpha
S( 2) --> V( 7) amplitude = 0.9359 alpha
Excited state 12: excitation energy (eV) = 22.2996
Total energy for state 12: 0.02492421 au
<S**2> : 0.9992
S( 1) --> V( 1) amplitude = 0.9953 alpha
Excited state 13: excitation energy (eV) = 27.3631
Total energy for state 13: 0.21100647 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9987 alpha
Excited state 14: excitation energy (eV) = 27.3631
Total energy for state 14: 0.21100647 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9987 alpha
Excited state 15: excitation energy (eV) = 28.5379
Total energy for state 15: 0.25417786 au
<S**2> : 0.9885
S( 2) --> V( 8) amplitude = 0.9977 alpha
Excited state 16: excitation energy (eV) = 29.4509
Total energy for state 16: 0.28772866 au
<S**2> : 0.8755
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S( 1) --> V( 4) amplitude = 0.9934 alpha
Excited state 17: excitation energy (eV) = 30.0871
Total energy for state 17: 0.31111015 au
<S**2> : 1.0001
S( 2) --> V( 9) amplitude = 0.9991 alpha
Excited state 18: excitation energy (eV) = 36.2727
Total energy for state 18: 0.53842598 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 19: excitation energy (eV) = 36.2727
Total energy for state 19: 0.53842598 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 36.4208
Total energy for state 20: 0.54387073 au
<S**2> : 0.9998
S( 1) --> V( 7) amplitude = 0.9671 alpha
S( 2) --> V( 10) amplitude = 0.2484 alpha
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.86s
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System time 0.00s
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Wall time 1.65s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6659 -0.1069
-- Virtual --
0.0708 0.2299 0.2299 0.2375 0.5268 0.5487 0.5487 0.7947
0.8808 1.0265 1.3576 1.3576 1.5853 1.5853 1.7118 1.8627
1.8627 2.1652 2.1652 2.2153 2.2153 2.2923 2.5211 2.8617
2.9523 2.9523 3.0779 3.8264 3.8264 4.0664 4.4887 4.4887
4.6270 5.2191 5.2191 5.6846 5.6846 6.2629 6.2629 6.8777
6.8777 7.0385 7.1013 7.1013 7.1698 7.1699 7.2588 7.4264
7.4267 7.8023 7.8023 8.1451 8.5572 8.5574 8.8615 8.9548
9.2110 9.2110 9.2835 9.2835 9.3736 11.7664 12.0462 12.0462
12.4522 15.4504 24.9254 25.2723
--------------------------------------------------------------
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 -3.0551 XY 0.0000 YY -3.0551
XZ -0.0000 YZ -0.0000 ZZ -7.2085
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 -4.9541 XXXY 0.0000 XXYY -1.6514
XYYY 0.0000 YYYY -4.9541 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -4.8525 XYZZ 0.0000 YYZZ -4.8525
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.0000
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:272021FriJan2216:14:272021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.75\\\@
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Total job time: 3.78s(wall), 2.78s(cpu)
Fri Jan 22 16:14:27 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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