sfBSE/output/H2/SF-TDDFT/b3lyp/h2_0,70.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_0,70.inp
qchem h2_0,70.inp_14846.0 /mnt/beegfs/tmpdir/qchem14846/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,70.inp_14846.0 /mnt/beegfs/tmpdir/qchem14846/
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 Thu Dec 17 15:25:15 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem14846//
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 0.70
$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
CIS_N_ROOTS = 16
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.3500000000
2 H 0.0000000000 0.0000000000 0.3500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.75596744 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) 0.700000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.27E-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 0.6312518058 1.04e-03
2 -0.6514930615 9.66e-03
3 -0.6519406701 9.63e-03
4 -0.6578155527 9.18e-03
5 -0.6596755619 9.02e-03
6 -0.6579948198 9.15e-03
7 -0.6812209149 7.33e-03
8 -0.6854184056 7.00e-03
9 -0.7195705786 4.40e-03
10 -0.7552439616 1.73e-03
11 -0.7672338983 7.93e-05
12 -0.7672673408 8.10e-06
13 -0.7672680795 1.95e-06
14 -0.7672681199 1.78e-07
15 -0.7672681201 2.24e-08
16 -0.7672681201 2.01e-09
17 -0.7672681201 1.71e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7672681201
Total energy in the final basis set = -0.7672681201
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 0 16 0.018897 0.002138
2 0 16 0.000400 0.000095
3 15 1 0.000004 0.000001
4 16 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -3.7240
Total energy for state 1: -0.90412334 au
<S**2> : 0.0558
S( 2) --> S( 1) amplitude = 0.9993 alpha
Excited state 2: excitation energy (eV) = 5.6000
Total energy for state 2: -0.56147283 au
<S**2> : 1.0814
S( 2) --> S( 2) amplitude = 0.9978 alpha
Excited state 3: excitation energy (eV) = 7.0555
Total energy for state 3: -0.50798504 au
<S**2> : 0.9577
S( 2) --> V( 1) amplitude = 0.9993 alpha
Excited state 4: excitation energy (eV) = 11.1155
Total energy for state 4: -0.35878085 au
<S**2> : 0.9952
S( 1) --> S( 1) amplitude = 0.9893 alpha
Excited state 5: excitation energy (eV) = 12.3975
Total energy for state 5: -0.31166906 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9999 alpha
Excited state 6: excitation energy (eV) = 12.3975
Total energy for state 6: -0.31166906 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9999 alpha
Excited state 7: excitation energy (eV) = 14.7746
Total energy for state 7: -0.22431312 au
<S**2> : 0.9260
S( 2) --> V( 4) amplitude = 0.9929 alpha
Excited state 8: excitation energy (eV) = 21.1545
Total energy for state 8: 0.01014574 au
<S**2> : 1.0000
S( 2) --> V( 6) amplitude = 0.9993 alpha
Excited state 9: excitation energy (eV) = 21.1545
Total energy for state 9: 0.01014574 au
<S**2> : 1.0000
S( 2) --> V( 5) amplitude = 0.9993 alpha
Excited state 10: excitation energy (eV) = 21.2108
Total energy for state 10: 0.01221317 au
<S**2> : 0.8768
S( 1) --> S( 2) amplitude = -0.3634 alpha
S( 2) --> V( 7) amplitude = 0.9303 alpha
Excited state 11: excitation energy (eV) = 21.8674
Total energy for state 11: 0.03634481 au
<S**2> : 0.2368
S( 1) --> S( 2) amplitude = 0.9282 alpha
S( 2) --> V( 7) amplitude = 0.3660 alpha
Excited state 12: excitation energy (eV) = 22.9840
Total energy for state 12: 0.07737848 au
<S**2> : 0.9999
S( 1) --> V( 1) amplitude = 0.9956 alpha
Excited state 13: excitation energy (eV) = 27.8738
Total energy for state 13: 0.25707542 au
<S**2> : 0.9883
S( 2) --> V( 8) amplitude = 0.9996 alpha
Excited state 14: excitation energy (eV) = 28.0795
Total energy for state 14: 0.26463568 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9990 alpha
Excited state 15: excitation energy (eV) = 28.0795
Total energy for state 15: 0.26463568 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9990 alpha
Excited state 16: excitation energy (eV) = 29.8129
Total energy for state 16: 0.32833730 au
<S**2> : 1.0001
S( 2) --> V( 9) amplitude = 0.9995 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.78s
System time 0.00s
Wall time 2.80s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6980 -0.0993
-- Virtual --
0.0635 0.2261 0.2261 0.2453 0.5292 0.5514 0.5514 0.7792
0.8851 1.0313 1.3470 1.3470 1.5832 1.5832 1.7234 1.8686
1.8686 2.1973 2.1973 2.2246 2.2246 2.3201 2.4932 2.8518
2.9922 2.9922 3.0893 3.7873 3.7873 4.1053 4.5600 4.5600
4.6917 5.1965 5.1965 5.7943 5.7944 6.3247 6.3247 6.8295
6.8295 6.8995 7.0503 7.0504 7.2304 7.2514 7.2514 7.3831
7.3834 7.8239 7.8239 8.1466 8.8432 8.8676 8.8678 9.1608
9.2131 9.2131 9.3028 9.3028 9.4485 12.1311 12.5658 12.5658
12.7673 16.1658 25.6208 26.0520
--------------------------------------------------------------
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 -3.1364 XY 0.0000 YY -3.1364
XZ 0.0000 YZ -0.0000 ZZ -7.6014
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 -5.2540 XXXY 0.0000 XXYY -1.7513
XYYY 0.0000 YYYY -5.2540 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -5.1674 XYZZ 0.0000 YYZZ -5.1674
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -26.5699
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:232020ThuDec1715:25:232020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.7\\\@
Total job time: 8.00s(wall), 3.24s(cpu)
Thu Dec 17 15:25:23 2020
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