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H2 outputs
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Running Job 1 of 1 h2_3.65.inp
qchem h2_3.65.inp_20514.0 /mnt/beegfs/tmpdir/qchem20514/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.65.inp_20514.0 /mnt/beegfs/tmpdir/qchem20514/
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 16:35:35 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem20514//
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 3.65
$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 -1.8250000000
2 H 0.0000000000 0.0000000000 1.8250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.14498006 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) 3.650000
A cutoff of 1.0D-12 yielded 188 shell pairs
There are 2227 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000007 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 0.0791155146 6.97e-04
2 -0.9739653117 7.93e-03
3 -0.9750563486 7.71e-03
4 -0.9956357201 1.53e-03
5 -0.9972080090 4.90e-05
6 -0.9972084701 2.64e-05
7 -0.9972089799 1.72e-06
8 -0.9972089816 2.54e-08
9 -0.9972089816 2.26e-09
10 -0.9972089816 2.56e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.18s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9972089816
Total energy in the final basis set = -0.9972089816
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
---------------------------------------------------
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1 0 20 0.043730 0.004333
2 0 20 0.001384 0.000140
3 10 10 0.000024 0.000003
4 20 0 0.000002 0.000001 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) = 4.8684
Total energy for state 1: -0.81829735 au
<S**2> : 0.0373
S( 1) --> S( 2) amplitude = 0.6213 alpha
S( 1) --> V( 2) amplitude = -0.1715 alpha
S( 2) --> S( 1) amplitude = 0.7346 alpha
S( 2) --> V( 1) amplitude = -0.2048 alpha
Excited state 2: excitation energy (eV) = 4.8938
Total energy for state 2: -0.81736388 au
<S**2> : 1.9624
S( 1) --> S( 1) amplitude = 0.7003 alpha
S( 1) --> V( 1) amplitude = -0.2001 alpha
S( 2) --> S( 2) amplitude = 0.6595 alpha
S( 2) --> V( 2) amplitude = -0.1776 alpha
Excited state 3: excitation energy (eV) = 9.7125
Total energy for state 3: -0.64028180 au
<S**2> : 0.2145
S( 1) --> S( 1) amplitude = -0.6985 alpha
S( 2) --> S( 2) amplitude = 0.7106 alpha
Excited state 4: excitation energy (eV) = 9.7467
Total energy for state 4: -0.63902297 au
<S**2> : 0.2096
S( 1) --> S( 2) amplitude = 0.7413 alpha
S( 2) --> S( 1) amplitude = -0.6630 alpha
Excited state 5: excitation energy (eV) = 14.4901
Total energy for state 5: -0.46470606 au
<S**2> : 0.9482
S( 1) --> S( 2) amplitude = 0.2520 alpha
S( 1) --> V( 2) amplitude = 0.5704 alpha
S( 2) --> V( 1) amplitude = 0.7600 alpha
Excited state 6: excitation energy (eV) = 14.5272
Total energy for state 6: -0.46334577 au
<S**2> : 1.0178
S( 1) --> V( 1) amplitude = 0.7176 alpha
S( 2) --> S( 2) amplitude = 0.2431 alpha
S( 2) --> V( 2) amplitude = 0.6253 alpha
Excited state 7: excitation energy (eV) = 17.6392
Total energy for state 7: -0.34897973 au
<S**2> : 0.8498
S( 1) --> V( 1) amplitude = -0.6165 alpha
S( 1) --> V( 3) amplitude = 0.3095 alpha
S( 2) --> V( 2) amplitude = 0.6905 alpha
S( 2) --> V( 8) amplitude = -0.2161 alpha
Excited state 8: excitation energy (eV) = 17.6583
Total energy for state 8: -0.34827719 au
<S**2> : 0.8599
S( 1) --> V( 2) amplitude = 0.7216 alpha
S( 1) --> V( 8) amplitude = -0.2133 alpha
S( 2) --> V( 1) amplitude = -0.5602 alpha
S( 2) --> V( 3) amplitude = 0.3453 alpha
Excited state 9: excitation energy (eV) = 19.2677
Total energy for state 9: -0.28913442 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6668 alpha
S( 2) --> V( 4) amplitude = 0.7441 alpha
Excited state 10: excitation energy (eV) = 19.2677
Total energy for state 10: -0.28913442 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6668 alpha
S( 2) --> V( 5) amplitude = 0.7441 alpha
Excited state 11: excitation energy (eV) = 19.2794
Total energy for state 11: -0.28870581 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7018 alpha
S( 2) --> V( 6) amplitude = 0.7112 alpha
Excited state 12: excitation energy (eV) = 19.2794
Total energy for state 12: -0.28870581 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7018 alpha
S( 2) --> V( 7) amplitude = 0.7112 alpha
Excited state 13: excitation energy (eV) = 19.9310
Total energy for state 13: -0.26475986 au
<S**2> : 0.9647
S( 1) --> V( 2) amplitude = -0.3403 alpha
S( 1) --> V( 8) amplitude = -0.4157 alpha
S( 2) --> V( 1) amplitude = 0.2223 alpha
S( 2) --> V( 3) amplitude = 0.8122 alpha
Excited state 14: excitation energy (eV) = 20.0205
Total energy for state 14: -0.26146953 au
<S**2> : 0.9680
S( 1) --> V( 1) amplitude = 0.2246 alpha
S( 1) --> V( 3) amplitude = 0.8005 alpha
S( 2) --> V( 2) amplitude = -0.3046 alpha
S( 2) --> V( 8) amplitude = -0.4621 alpha
Excited state 15: excitation energy (eV) = 23.3313
Total energy for state 15: -0.13979807 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7118 alpha
S( 2) --> V( 6) amplitude = -0.7024 alpha
Excited state 16: excitation energy (eV) = 23.3313
Total energy for state 16: -0.13979807 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7118 alpha
S( 2) --> V( 7) amplitude = -0.7024 alpha
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Excited state 17: excitation energy (eV) = 23.3437
Total energy for state 17: -0.13934359 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7446 alpha
S( 2) --> V( 4) amplitude = -0.6675 alpha
Excited state 18: excitation energy (eV) = 23.3437
Total energy for state 18: -0.13934359 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7446 alpha
S( 2) --> V( 5) amplitude = -0.6675 alpha
Excited state 19: excitation energy (eV) = 23.7458
Total energy for state 19: -0.12456605 au
<S**2> : 0.9979
S( 1) --> V( 3) amplitude = 0.5058 alpha
S( 2) --> V( 8) amplitude = 0.8572 alpha
Excited state 20: excitation energy (eV) = 23.8672
Total energy for state 20: -0.12010378 au
<S**2> : 0.9969
S( 1) --> V( 8) amplitude = 0.8810 alpha
S( 2) --> V( 3) amplitude = 0.4631 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.75s
H2 outputs
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System time 0.00s
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Wall time 1.22s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3889 -0.3803
-- Virtual --
0.1775 0.2175 0.3797 0.3995 0.3995 0.4062 0.4062 0.4560
1.0263 1.0326 1.6560 1.6971 1.6971 1.7088 1.7088 1.7791
1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9335
1.9344 1.9394 2.8841 2.8941 4.2165 4.2584 4.2584 4.2705
4.2705 4.3447 5.8648 5.8649 5.8651 5.8651 5.8651 5.8651
5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652 5.8652
7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8856 7.8856
7.8858 7.8872 9.3269 9.3321 9.4321 9.4531 9.4531 9.4592
9.4592 9.4974 22.1188 22.2624
--------------------------------------------------------------
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 -2.7583 XY 0.0000 YY -2.7583
XZ 0.0000 YZ -0.0000 ZZ -2.7797
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 -3.5940 XXXY 0.0000 XXYY -1.1980
XYYY 0.0000 YYYY -3.5940 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -10.3967 XYZZ 0.0000 YYZZ -10.3967
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -58.8894
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:382021FriJan2216:35:382021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.65\\\@
H2 outputs
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rename output
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Total job time: 2.75s(wall), 2.05s(cpu)
Fri Jan 22 16:35:38 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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