sfBSE/output/H2/SF-TDDFT/b3lyp/h2_1.55.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_1.55.inp
qchem h2_1.55.inp_44134.0 /mnt/beegfs/tmpdir/qchem44134/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.55.inp_44134.0 /mnt/beegfs/tmpdir/qchem44134/
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 Fri Jan 22 16:15:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44134//
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 1.55
$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 = 20
RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.7750000000
2 H 0.0000000000 0.0000000000 0.7750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.34140465 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) 1.550000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.89E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000013 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 0.2528700705 8.72e-04
2 -0.9369035816 3.02e-03
3 -0.9363417040 3.05e-03
4 -0.9657321942 1.10e-03
5 -0.9719102846 5.61e-05
6 -0.9719288241 4.45e-07
7 -0.9719288255 1.40e-07
8 -0.9719288256 6.38e-09
9 -0.9719288256 3.87e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.38s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9719288256
Total energy in the final basis set = -0.9719288256
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 20 0.022746 0.001688
2 0 20 0.000845 0.000529
3 19 1 0.000005 0.000002
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 4.0484
Total energy for state 1: -0.82315319 au
<S**2> : 0.0919
S( 2) --> S( 1) amplitude = 0.9948 alpha
Excited state 2: excitation energy (eV) = 7.6724
Total energy for state 2: -0.68997215 au
<S**2> : 1.7266
S( 1) --> S( 1) amplitude = -0.4712 alpha
S( 2) --> S( 2) amplitude = 0.8738 alpha
Excited state 3: excitation energy (eV) = 9.0501
Total energy for state 3: -0.63934269 au
<S**2> : 0.3492
S( 1) --> S( 1) amplitude = 0.8748 alpha
S( 2) --> S( 2) amplitude = 0.4788 alpha
Excited state 4: excitation energy (eV) = 12.7090
Total energy for state 4: -0.50488009 au
<S**2> : 0.5729
S( 1) --> S( 2) amplitude = 0.6827 alpha
S( 2) --> V( 1) amplitude = 0.7155 alpha
Excited state 5: excitation energy (eV) = 13.0082
Total energy for state 5: -0.49388707 au
<S**2> : 0.5621
S( 1) --> S( 2) amplitude = 0.7213 alpha
S( 2) --> V( 1) amplitude = -0.6914 alpha
Excited state 6: excitation energy (eV) = 15.3271
Total energy for state 6: -0.40866665 au
<S**2> : 0.9891
S( 1) --> V( 1) amplitude = 0.1948 alpha
S( 2) --> V( 2) amplitude = 0.9726 alpha
Excited state 7: excitation energy (eV) = 17.0815
Total energy for state 7: -0.34419482 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9989 alpha
Excited state 8: excitation energy (eV) = 17.0815
Total energy for state 8: -0.34419482 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9989 alpha
Excited state 9: excitation energy (eV) = 17.7084
Total energy for state 9: -0.32115771 au
<S**2> : 0.9433
S( 1) --> V( 1) amplitude = 0.9766 alpha
S( 2) --> V( 2) amplitude = -0.2018 alpha
Excited state 10: excitation energy (eV) = 20.2092
Total energy for state 10: -0.22925329 au
<S**2> : 0.8082
S( 1) --> V( 2) amplitude = 0.9816 alpha
Excited state 11: excitation energy (eV) = 21.4667
Total energy for state 11: -0.18304076 au
<S**2> : 0.9869
S( 2) --> V( 5) amplitude = 0.9876 alpha
Excited state 12: excitation energy (eV) = 21.6020
Total energy for state 12: -0.17807113 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9225 alpha
S( 2) --> V( 7) amplitude = -0.3856 alpha
Excited state 13: excitation energy (eV) = 21.6020
Total energy for state 13: -0.17807113 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9225 alpha
S( 2) --> V( 6) amplitude = 0.3856 alpha
Excited state 14: excitation energy (eV) = 22.9076
Total energy for state 14: -0.13009182 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.3857 alpha
S( 2) --> V( 7) amplitude = 0.9226 alpha
Excited state 15: excitation energy (eV) = 22.9076
Total energy for state 15: -0.13009182 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.3857 alpha
S( 2) --> V( 6) amplitude = 0.9226 alpha
Excited state 16: excitation energy (eV) = 26.2135
Total energy for state 16: -0.00860134 au
<S**2> : 0.9966
S( 1) --> V( 5) amplitude = 0.9942 alpha
Excited state 17: excitation energy (eV) = 27.5390
Total energy for state 17: 0.04011244 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9989 alpha
Excited state 18: excitation energy (eV) = 27.5390
Total energy for state 18: 0.04011244 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9989 alpha
Excited state 19: excitation energy (eV) = 30.7326
Total energy for state 19: 0.15747409 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9944 alpha
Excited state 20: excitation energy (eV) = 35.5305
Total energy for state 20: 0.33379289 au
<S**2> : 0.9988
S( 1) --> V( 8) amplitude = 0.9903 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.94s
System time 0.00s
Wall time 1.15s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4110 -0.2328
-- Virtual --
0.1433 0.1870 0.2708 0.2708 0.4047 0.4721 0.4721 0.7567
0.9574 1.0138 1.4056 1.5201 1.5201 1.6934 1.6934 1.7025
1.7025 1.7312 1.7313 1.9510 1.9510 1.9961 2.2443 2.4148
2.4148 2.7488 2.8084 3.2990 4.1072 4.1072 4.2327 4.2327
4.3016 4.5379 5.3864 5.3864 5.5307 5.5608 5.5608 5.7145
5.7145 5.7555 5.7555 5.9276 5.9276 6.4993 6.4993 7.4571
7.6807 7.6812 7.7554 7.7554 7.8065 7.8070 8.1844 8.1844
8.3102 8.8144 9.1109 9.2994 9.2994 9.3325 9.3325 9.4549
9.4794 9.7207 22.2046 23.0395
--------------------------------------------------------------
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 -3.9437
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 -3.3858 XXXY 0.0000 XXYY -1.1286
XYYY 0.0000 YYYY -3.3858 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.4551 XYZZ 0.0000 YYZZ -3.4551
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.3548
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:232021FriJan2216:15:232021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.55\\\@
Total job time: 2.86s(wall), 2.43s(cpu)
Fri Jan 22 16:15:23 2021
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