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sfBSE/output/H2/SF-TDDFT/bhhlyp/h2_1.35.log

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H2 outputs
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rename output
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Running Job 1 of 1 h2_1.35.inp
qchem h2_1.35.inp_40497.0 /mnt/beegfs/tmpdir/qchem40497/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.35.inp_40497.0 /mnt/beegfs/tmpdir/qchem40497/
H2 outputs
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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 16:32:56 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem40497//
H2 outputs
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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 1.35
$end
$rem
JOBTYPE = sp
METHOD = BHHLYP
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
H2 outputs
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -0.6750000000
2 H 0.0000000000 0.0000000000 0.6750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.39198312 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) 1.350000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 6.51E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000010 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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 0.3047157254 9.23e-04
2 -0.8855754523 1.10e-02
3 -0.8880490519 1.06e-02
4 -0.9028546919 8.47e-03
5 -0.9376509881 2.19e-03
6 -0.9436887917 3.42e-05
7 -0.9436939806 6.93e-06
8 -0.9436941695 8.40e-07
9 -0.9436941710 1.14e-07
10 -0.9436941711 1.61e-09
11 -0.9436941711 1.37e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.65s wall 2.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9436941711
Total energy in the final basis set = -0.9436941711
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 0.059487 0.004178
2 0 20 0.002712 0.000717
3 7 13 0.000060 0.000014
4 20 0 0.000002 0.000000 Roots Converged
H2 outputs
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---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 0.7480
Total energy for state 1: -0.91620569 au
<S**2> : 0.0421
S( 2) --> S( 1) amplitude = 0.9764 alpha
S( 2) --> V( 1) amplitude = 0.1636 alpha
Excited state 2: excitation energy (eV) = 5.1090
Total energy for state 2: -0.75594050 au
<S**2> : 1.9216
S( 1) --> S( 1) amplitude = 0.5916 alpha
S( 2) --> S( 2) amplitude = 0.7512 alpha
S( 2) --> V( 2) amplitude = 0.2535 alpha
Excited state 3: excitation energy (eV) = 8.1317
Total energy for state 3: -0.64486089 au
<S**2> : 0.2354
S( 1) --> S( 1) amplitude = 0.7549 alpha
S( 1) --> V( 1) amplitude = 0.1551 alpha
S( 2) --> S( 2) amplitude = -0.6339 alpha
Excited state 4: excitation energy (eV) = 10.6850
Total energy for state 4: -0.55102880 au
<S**2> : 0.9544
S( 2) --> S( 1) amplitude = -0.1830 alpha
S( 2) --> V( 1) amplitude = 0.9714 alpha
Excited state 5: excitation energy (eV) = 13.2674
Total energy for state 5: -0.45612660 au
<S**2> : 0.1568
S( 1) --> S( 2) amplitude = 0.9554 alpha
S( 1) --> V( 2) amplitude = 0.2104 alpha
Excited state 6: excitation energy (eV) = 13.7474
Total energy for state 6: -0.43848664 au
<S**2> : 0.8962
S( 1) --> S( 1) amplitude = -0.2290 alpha
S( 1) --> V( 1) amplitude = 0.1986 alpha
S( 2) --> S( 2) amplitude = -0.1761 alpha
S( 2) --> V( 2) amplitude = 0.9329 alpha
Excited state 7: excitation energy (eV) = 14.6873
Total energy for state 7: -0.40394518 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9963 alpha
Excited state 8: excitation energy (eV) = 14.6873
Total energy for state 8: -0.40394518 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9963 alpha
Excited state 9: excitation energy (eV) = 17.6560
Total energy for state 9: -0.29484850 au
<S**2> : 0.9645
S( 1) --> S( 1) amplitude = -0.1632 alpha
S( 1) --> V( 1) amplitude = 0.9531 alpha
S( 2) --> V( 2) amplitude = -0.2384 alpha
Excited state 10: excitation energy (eV) = 20.0652
Total energy for state 10: -0.20631324 au
<S**2> : 0.9959
S( 1) --> S( 2) amplitude = 0.2266 alpha
S( 1) --> V( 2) amplitude = -0.4598 alpha
S( 2) --> V( 5) amplitude = 0.8553 alpha
Excited state 11: excitation energy (eV) = 20.1484
Total energy for state 11: -0.20325322 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7062 alpha
S( 2) --> V( 7) amplitude = 0.7066 alpha
Excited state 12: excitation energy (eV) = 20.1484
Total energy for state 12: -0.20325322 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.7062 alpha
S( 2) --> V( 6) amplitude = 0.7066 alpha
Excited state 13: excitation energy (eV) = 20.8791
Total energy for state 13: -0.17640079 au
<S**2> : 0.8657
S( 1) --> V( 2) amplitude = 0.8437 alpha
S( 2) --> V( 5) amplitude = 0.4947 alpha
Excited state 14: excitation energy (eV) = 22.3043
Total energy for state 14: -0.12402504 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7068 alpha
S( 2) --> V( 7) amplitude = 0.7068 alpha
Excited state 15: excitation energy (eV) = 22.3043
Total energy for state 15: -0.12402504 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7068 alpha
S( 2) --> V( 6) amplitude = 0.7068 alpha
Excited state 16: excitation energy (eV) = 26.7521
Total energy for state 16: 0.03942570 au
<S**2> : 0.9905
S( 1) --> V( 5) amplitude = 0.9352 alpha
S( 2) --> V( 8) amplitude = -0.3415 alpha
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Excited state 17: excitation energy (eV) = 28.1208
Total energy for state 17: 0.08972486 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9958 alpha
Excited state 18: excitation energy (eV) = 28.1208
Total energy for state 18: 0.08972486 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9958 alpha
Excited state 19: excitation energy (eV) = 29.9927
Total energy for state 19: 0.15851649 au
<S**2> : 1.0002
S( 1) --> V( 5) amplitude = 0.3403 alpha
S( 2) --> V( 8) amplitude = 0.9357 alpha
Excited state 20: excitation energy (eV) = 33.8172
Total energy for state 20: 0.29906453 au
<S**2> : 0.9943
S( 2) --> V( 9) amplitude = 0.9758 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.09s
H2 outputs
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System time 0.00s
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Wall time 1.39s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5172 -0.2608
-- Virtual --
0.1657 0.2273 0.3155 0.3155 0.4951 0.5494 0.5494 0.8532
1.0030 1.0802 1.5431 1.5569 1.5569 1.7680 1.7680 1.8126
1.8126 1.8738 1.8738 2.0989 2.0989 2.1831 2.5499 2.6803
2.6803 2.8652 2.9163 3.7221 4.2264 4.2264 4.2425 4.3437
4.3437 4.7878 5.4510 5.4510 5.4962 5.4962 5.7802 5.7802
5.9131 5.9131 6.0481 6.3247 6.3247 7.3778 7.3778 7.8214
7.8215 7.9749 7.9750 8.0245 8.0245 8.3372 8.3566 8.3566
8.8031 8.9781 9.3586 9.4022 9.4022 9.4777 9.5121 9.5121
9.6399 10.4701 22.3490 23.7171
--------------------------------------------------------------
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 -2.5950 XY -0.0000 YY -2.5950
XZ 0.0000 YZ -0.0000 ZZ -4.2513
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 -3.2433 XXXY -0.0000 XXYY -1.0811
XYYY -0.0000 YYYY -3.2433 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.1829 XYZZ -0.0000 YYZZ -3.1829
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.8380
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:592021FriJan2216:32:592021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.35\\\@
H2 outputs
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rename output
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Total job time: 3.55s(wall), 2.84s(cpu)
Fri Jan 22 16:32:59 2021
H2 outputs
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*************************************************************
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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