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H2 outputs
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Running Job 1 of 1 h2_3.35.inp
qchem h2_3.35.inp_17730.0 /mnt/beegfs/tmpdir/qchem17730/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.35.inp_17730.0 /mnt/beegfs/tmpdir/qchem17730/
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 16:35:16 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem17730//
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 3.35
$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 -1.6750000000
2 H 0.0000000000 0.0000000000 1.6750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.15796335 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) 3.350000
A cutoff of 1.0D-12 yielded 195 shell pairs
There are 2353 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.0909739641 7.10e-04
2 -0.9730383893 7.98e-03
3 -0.9741645785 7.75e-03
4 -0.9951404884 1.66e-03
5 -0.9970126981 3.64e-05
6 -0.9970127645 2.82e-05
7 -0.9970133742 1.76e-06
8 -0.9970133760 3.69e-08
9 -0.9970133760 7.42e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.16s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9970133760
Total energy in the final basis set = -0.9970133760
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 0.044880 0.004369
2 0 20 0.001431 0.000140
3 10 10 0.000026 0.000003
4 20 0 0.000003 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) = 4.8434
Total energy for state 1: -0.81902047 au
<S**2> : 0.0377
S( 1) --> S( 2) amplitude = 0.5924 alpha
S( 1) --> V( 2) amplitude = -0.1711 alpha
S( 2) --> S( 1) amplitude = 0.7597 alpha
S( 2) --> V( 1) amplitude = -0.1998 alpha
Excited state 2: excitation energy (eV) = 4.8987
Total energy for state 2: -0.81698927 au
<S**2> : 1.9620
S( 1) --> S( 1) amplitude = 0.7071 alpha
S( 1) --> V( 1) amplitude = -0.1938 alpha
S( 2) --> S( 2) amplitude = 0.6533 alpha
S( 2) --> V( 2) amplitude = -0.1811 alpha
Excited state 3: excitation energy (eV) = 9.5774
Total energy for state 3: -0.64504997 au
<S**2> : 0.2085
S( 1) --> S( 1) amplitude = -0.6913 alpha
S( 2) --> S( 2) amplitude = 0.7168 alpha
Excited state 4: excitation energy (eV) = 9.6487
Total energy for state 4: -0.64242884 au
<S**2> : 0.2024
S( 1) --> S( 2) amplitude = 0.7634 alpha
S( 2) --> S( 1) amplitude = -0.6345 alpha
Excited state 5: excitation energy (eV) = 14.5851
Total energy for state 5: -0.46102080 au
<S**2> : 0.9533
S( 1) --> S( 2) amplitude = 0.2536 alpha
S( 1) --> V( 2) amplitude = 0.5852 alpha
S( 2) --> V( 1) amplitude = 0.7493 alpha
Excited state 6: excitation energy (eV) = 14.6139
Total energy for state 6: -0.45996314 au
<S**2> : 1.0246
S( 1) --> V( 1) amplitude = 0.6757 alpha
S( 2) --> S( 2) amplitude = 0.2392 alpha
S( 2) --> V( 2) amplitude = 0.6723 alpha
Excited state 7: excitation energy (eV) = 17.5873
Total energy for state 7: -0.35069069 au
<S**2> : 0.8607
S( 1) --> V( 2) amplitude = 0.6850 alpha
S( 1) --> V( 8) amplitude = 0.1925 alpha
S( 2) --> V( 1) amplitude = -0.5640 alpha
S( 2) --> V( 3) amplitude = 0.4180 alpha
Excited state 8: excitation energy (eV) = 17.6097
Total energy for state 8: -0.34986740 au
<S**2> : 0.8442
S( 1) --> V( 1) amplitude = 0.6589 alpha
S( 1) --> V( 3) amplitude = -0.3461 alpha
S( 2) --> V( 2) amplitude = -0.6391 alpha
S( 2) --> V( 8) amplitude = -0.1915 alpha
Excited state 9: excitation energy (eV) = 19.2336
Total energy for state 9: -0.29019251 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6276 alpha
S( 2) --> V( 4) amplitude = 0.7775 alpha
Excited state 10: excitation energy (eV) = 19.2336
Total energy for state 10: -0.29019251 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6276 alpha
S( 2) --> V( 5) amplitude = 0.7775 alpha
Excited state 11: excitation energy (eV) = 19.2768
Total energy for state 11: -0.28860357 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7127 alpha
S( 2) --> V( 6) amplitude = 0.7002 alpha
Excited state 12: excitation energy (eV) = 19.2768
Total energy for state 12: -0.28860357 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7127 alpha
S( 2) --> V( 7) amplitude = -0.7002 alpha
Excited state 13: excitation energy (eV) = 19.4602
Total energy for state 13: -0.28186476 au
<S**2> : 0.9661
S( 1) --> V( 2) amplitude = -0.3863 alpha
S( 1) --> V( 8) amplitude = 0.2676 alpha
S( 2) --> V( 1) amplitude = 0.2504 alpha
S( 2) --> V( 3) amplitude = 0.8447 alpha
Excited state 14: excitation energy (eV) = 19.6606
Total energy for state 14: -0.27449954 au
<S**2> : 0.9742
S( 1) --> V( 1) amplitude = 0.2401 alpha
S( 1) --> V( 3) amplitude = 0.8586 alpha
S( 2) --> V( 2) amplitude = -0.3157 alpha
S( 2) --> V( 8) amplitude = 0.3201 alpha
Excited state 15: excitation energy (eV) = 23.1678
Total energy for state 15: -0.14561264 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7009 alpha
S( 2) --> V( 6) amplitude = 0.7132 alpha
Excited state 16: excitation energy (eV) = 23.1678
Total energy for state 16: -0.14561264 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7009 alpha
S( 2) --> V( 7) amplitude = 0.7132 alpha
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Excited state 17: excitation energy (eV) = 23.2136
Total energy for state 17: -0.14392825 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7780 alpha
S( 2) --> V( 4) amplitude = -0.6283 alpha
Excited state 18: excitation energy (eV) = 23.2136
Total energy for state 18: -0.14392825 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7780 alpha
S( 2) --> V( 5) amplitude = 0.6283 alpha
Excited state 19: excitation energy (eV) = 24.2511
Total energy for state 19: -0.10580289 au
<S**2> : 0.9970
S( 1) --> V( 3) amplitude = -0.3670 alpha
S( 2) --> V( 8) amplitude = 0.9260 alpha
Excited state 20: excitation energy (eV) = 24.5324
Total energy for state 20: -0.09546403 au
<S**2> : 0.9963
S( 1) --> V( 8) amplitude = 0.9421 alpha
S( 2) --> V( 3) amplitude = -0.3236 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.82s
H2 outputs
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System time 0.00s
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Wall time 1.03s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3913 -0.3778
-- Virtual --
0.1839 0.2157 0.3570 0.3951 0.3951 0.4106 0.4106 0.4934
1.0255 1.0327 1.6314 1.6904 1.6904 1.7161 1.7161 1.8141
1.9331 1.9331 1.9332 1.9332 1.9334 1.9334 1.9340 1.9340
1.9352 1.9628 2.8672 2.9097 4.2062 4.2519 4.2519 4.2778
4.2778 4.3935 5.8644 5.8647 5.8653 5.8653 5.8653 5.8653
5.8653 5.8653 5.8653 5.8653 5.8654 5.8654 5.8654 5.8654
7.8854 7.8855 7.8855 7.8855 7.8857 7.8857 7.8857 7.8859
7.8859 7.8917 9.3161 9.3435 9.4293 9.4500 9.4500 9.4629
9.4629 9.5186 21.9976 22.3889
--------------------------------------------------------------
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 -2.7550 XY 0.0000 YY -2.7550
XZ 0.0000 YZ 0.0000 ZZ -2.8009
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 -3.5848 XXXY 0.0000 XXYY -1.1949
XYYY 0.0000 YYYY -3.5848 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -8.9510 XYZZ 0.0000 YYZZ -8.9510
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -50.2936
-----------------------------------------------------------------
Archival summary:
rename output
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:182021FriJan2216:35:182021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.35\\\@
H2 outputs
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rename output
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Total job time: 2.50s(wall), 2.08s(cpu)
Fri Jan 22 16:35:18 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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