sfBSE/output/H2/SF-TDDFT/b3lyp/h2_2,90.log
2021-01-21 18:12:22 +01:00

376 lines
16 KiB
Plaintext

Running Job 1 of 1 h2_2,90.inp
qchem h2_2,90.inp_26446.0 /mnt/beegfs/tmpdir/qchem26446/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,90.inp_26446.0 /mnt/beegfs/tmpdir/qchem26446/
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 15:31:45 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem26446//
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 2.90
$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 -1.4500000000
2 H 0.0000000000 0.0000000000 1.4500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.18247490 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) 2.900000
A cutoff of 1.0D-12 yielded 202 shell pairs
There are 2589 function pairs
Smallest overlap matrix eigenvalue = 1.76E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 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 0.1077100615 7.20e-04
2 -0.9856112006 2.51e-03
3 -0.9848745891 2.57e-03
4 -1.0024825527 4.86e-04
5 -1.0034687279 2.73e-05
6 -1.0034720730 1.56e-07
7 -1.0034720731 8.06e-08
8 -1.0034720731 2.53e-09
9 -1.0034720731 3.04e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.21s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -1.0034720731
Total energy in the final basis set = -1.0034720731
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.018149 0.001901
2 0 16 0.000701 0.000216
3 13 3 0.000016 0.000007
4 16 0 0.000002 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 7.0356
Total energy for state 1: -0.74491756 au
<S**2> : 0.1191
S( 1) --> S( 2) amplitude = 0.3290 alpha
S( 2) --> S( 1) amplitude = 0.9394 alpha
Excited state 2: excitation energy (eV) = 7.4447
Total energy for state 2: -0.72988276 au
<S**2> : 1.8337
S( 1) --> S( 1) amplitude = 0.8219 alpha
S( 2) --> S( 2) amplitude = 0.5588 alpha
Excited state 3: excitation energy (eV) = 9.1787
Total energy for state 3: -0.66616206 au
<S**2> : 0.2421
S( 1) --> S( 1) amplitude = -0.5652 alpha
S( 2) --> S( 2) amplitude = 0.8236 alpha
Excited state 4: excitation energy (eV) = 9.6112
Total energy for state 4: -0.65026579 au
<S**2> : 0.1678
S( 1) --> S( 2) amplitude = 0.9385 alpha
S( 2) --> S( 1) amplitude = -0.3362 alpha
Excited state 5: excitation energy (eV) = 16.0674
Total energy for state 5: -0.41300659 au
<S**2> : 0.8993
S( 1) --> V( 2) amplitude = -0.4974 alpha
S( 2) --> V( 1) amplitude = 0.8587 alpha
Excited state 6: excitation energy (eV) = 16.1136
Total energy for state 6: -0.41130956 au
<S**2> : 1.0883
S( 1) --> V( 1) amplitude = -0.5543 alpha
S( 2) --> V( 2) amplitude = 0.8236 alpha
Excited state 7: excitation energy (eV) = 17.6423
Total energy for state 7: -0.35513097 au
<S**2> : 0.8428
S( 1) --> V( 1) amplitude = 0.8275 alpha
S( 2) --> V( 2) amplitude = 0.5594 alpha
Excited state 8: excitation energy (eV) = 17.6914
Total energy for state 8: -0.35332545 au
<S**2> : 0.8386
S( 1) --> V( 2) amplitude = 0.8619 alpha
S( 2) --> V( 1) amplitude = 0.5022 alpha
Excited state 9: excitation energy (eV) = 19.2305
Total energy for state 9: -0.29676505 au
<S**2> : 0.9985
S( 2) --> V( 3) amplitude = 0.9939 alpha
Excited state 10: excitation energy (eV) = 19.8722
Total energy for state 10: -0.27318247 au
<S**2> : 0.9991
S( 1) --> V( 3) amplitude = 0.9934 alpha
Excited state 11: excitation energy (eV) = 20.6652
Total energy for state 11: -0.24403828 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.3106 alpha
S( 2) --> V( 4) amplitude = 0.9504 alpha
Excited state 12: excitation energy (eV) = 20.6652
Total energy for state 12: -0.24403828 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.3106 alpha
S( 2) --> V( 5) amplitude = 0.9504 alpha
Excited state 13: excitation energy (eV) = 21.0974
Total energy for state 13: -0.22815516 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8301 alpha
S( 2) --> V( 6) amplitude = 0.5575 alpha
Excited state 14: excitation energy (eV) = 21.0974
Total energy for state 14: -0.22815516 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.8301 alpha
S( 2) --> V( 7) amplitude = -0.5575 alpha
Excited state 15: excitation energy (eV) = 22.6312
Total energy for state 15: -0.17178912 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.5576 alpha
S( 2) --> V( 6) amplitude = 0.8301 alpha
Excited state 16: excitation energy (eV) = 22.6312
Total energy for state 16: -0.17178912 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.5576 alpha
S( 2) --> V( 7) amplitude = 0.8301 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.78s
System time 0.00s
Wall time 3.18s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3341 -0.3092
-- Virtual --
0.1621 0.1804 0.2775 0.3311 0.3311 0.3714 0.3714 0.5079
0.9282 0.9910 1.5805 1.5953 1.5953 1.6503 1.6503 1.6880
1.8420 1.8420 1.8449 1.8456 1.8457 1.8464 1.8479 1.8547
1.8547 2.0155 2.7540 2.8247 4.1373 4.1373 4.1846 4.1846
4.1916 4.2795 5.7454 5.7454 5.7454 5.7454 5.7454 5.7454
5.7455 5.7455 5.7455 5.7455 5.7455 5.7455 5.7473 5.7503
7.7284 7.7359 7.7359 7.7386 7.7390 7.7391 7.7395 7.7433
7.7433 7.7846 9.1237 9.1707 9.2957 9.2957 9.3177 9.3177
9.3334 9.3565 21.9071 22.2487
--------------------------------------------------------------
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 -2.7913 XY 0.0000 YY -2.7913
XZ 0.0000 YZ 0.0000 ZZ -2.9193
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 -3.7084 XXXY 0.0000 XXYY -1.2361
XYYY 0.0000 YYYY -3.7084 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -7.1819 XYZZ 0.0000 YYZZ -7.1819
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -39.7399
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:31:512020ThuDec1715:31:512020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,2.9\\\@
Total job time: 5.83s(wall), 2.10s(cpu)
Thu Dec 17 15:31:51 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************