sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1,95.log

365 lines
15 KiB
Plaintext
Raw Normal View History

2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_1,95.inp
qchem h2_1,95.inp_21798.0 /mnt/beegfs/tmpdir/qchem21798/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,95.inp_21798.0 /mnt/beegfs/tmpdir/qchem21798/
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 15:29:10 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21798//
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 1.95
$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 -0.9750000000
2 H 0.0000000000 0.0000000000 0.9750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.27137293 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) 1.950000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.46E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000020 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 0.1889060964 8.08e-04
2 -0.9661522563 2.74e-03
3 -0.9656410616 2.77e-03
4 -0.9892481105 8.00e-04
5 -0.9923314448 4.07e-05
6 -0.9923405085 3.86e-07
7 -0.9923405094 1.07e-07
8 -0.9923405095 5.99e-09
9 -0.9923405095 7.09e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.25s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9923405095
Total energy in the final basis set = -0.9923405095
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 0.019162 0.001844
2 0 16 0.000550 0.000129
3 13 3 0.000009 0.000003
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) = 5.5687
Total energy for state 1: -0.78769343 au
<S**2> : 0.1007
S( 2) --> S( 1) amplitude = 0.9897 alpha
Excited state 2: excitation energy (eV) = 7.6828
Total energy for state 2: -0.71000281 au
<S**2> : 1.8852
S( 1) --> S( 1) amplitude = 0.7336 alpha
S( 2) --> S( 2) amplitude = -0.6681 alpha
Excited state 3: excitation energy (eV) = 9.0245
Total energy for state 3: -0.66069494 au
<S**2> : 0.1841
S( 1) --> S( 1) amplitude = 0.6731 alpha
S( 2) --> S( 2) amplitude = 0.7384 alpha
Excited state 4: excitation energy (eV) = 11.2249
Total energy for state 4: -0.57983405 au
<S**2> : 0.1932
S( 1) --> S( 2) amplitude = 0.9854 alpha
Excited state 5: excitation energy (eV) = 14.4434
Total energy for state 5: -0.46155692 au
<S**2> : 0.9129
S( 2) --> V( 1) amplitude = 0.9857 alpha
Excited state 6: excitation energy (eV) = 15.6456
Total energy for state 6: -0.41737497 au
<S**2> : 1.0374
S( 1) --> V( 1) amplitude = 0.3347 alpha
S( 2) --> V( 2) amplitude = 0.9339 alpha
Excited state 7: excitation energy (eV) = 17.3701
Total energy for state 7: -0.35400186 au
<S**2> : 0.9048
S( 1) --> V( 1) amplitude = 0.9387 alpha
S( 2) --> V( 2) amplitude = -0.3402 alpha
Excited state 8: excitation energy (eV) = 18.4962
Total energy for state 8: -0.31261928 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9969 alpha
Excited state 9: excitation energy (eV) = 18.4962
Total energy for state 9: -0.31261928 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9969 alpha
Excited state 10: excitation energy (eV) = 18.6231
Total energy for state 10: -0.30795318 au
<S**2> : 0.8270
S( 1) --> V( 2) amplitude = 0.9831 alpha
Excited state 11: excitation energy (eV) = 20.6550
Total energy for state 11: -0.23328501 au
<S**2> : 0.9884
S( 2) --> V( 5) amplitude = 0.9946 alpha
Excited state 12: excitation energy (eV) = 21.0101
Total energy for state 12: -0.22023532 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9524 alpha
S( 2) --> V( 7) amplitude = -0.3044 alpha
Excited state 13: excitation energy (eV) = 21.0101
Total energy for state 13: -0.22023532 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9524 alpha
S( 2) --> V( 6) amplitude = 0.3044 alpha
Excited state 14: excitation energy (eV) = 22.8788
Total energy for state 14: -0.15155886 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.3045 alpha
S( 2) --> V( 7) amplitude = 0.9524 alpha
Excited state 15: excitation energy (eV) = 22.8788
Total energy for state 15: -0.15155886 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3045 alpha
S( 2) --> V( 6) amplitude = 0.9524 alpha
Excited state 16: excitation energy (eV) = 23.3141
Total energy for state 16: -0.13556389 au
<S**2> : 0.9936
S( 1) --> V( 5) amplitude = 0.9957 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
System time 0.00s
Wall time 4.66s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3706 -0.2705
-- Virtual --
0.1592 0.1808 0.2879 0.2879 0.3379 0.4321 0.4321 0.6799
0.9509 1.0119 1.4150 1.6052 1.6052 1.6517 1.6517 1.6786
1.6786 1.7961 1.8089 1.8090 1.8781 1.8781 1.9529 2.1263
2.1263 2.7244 2.7582 2.8274 4.0831 4.1143 4.1143 4.2254
4.2254 4.4732 5.6668 5.6668 5.7083 5.7267 5.7268 5.7424
5.7424 5.7443 5.7443 5.7581 5.7582 5.8439 5.8439 6.1116
7.6410 7.6410 7.7147 7.7150 7.7631 7.7634 7.7843 7.9491
7.9491 8.5256 9.1117 9.1930 9.2828 9.2828 9.3414 9.3414
9.4273 9.5426 22.0030 22.6917
--------------------------------------------------------------
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 -2.7100 XY 0.0000 YY -2.7100
XZ 0.0000 YZ -0.0000 ZZ -3.4161
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 -3.5019 XXXY 0.0000 XXYY -1.1673
XYYY 0.0000 YYYY -3.5019 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -4.1511 XYZZ 0.0000 YYZZ -4.1511
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.2631
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:29:182020ThuDec1715:29:182020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.95\\\@
Total job time: 8.81s(wall), 2.21s(cpu)
Thu Dec 17 15:29:18 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************