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H2 outputs
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Running Job 1 of 1 h2_3.00.inp
qchem h2_3.00.inp_14259.0 /mnt/beegfs/tmpdir/qchem14259/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.00.inp_14259.0 /mnt/beegfs/tmpdir/qchem14259/
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 16:34:55 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem14259//
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 3.00
$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
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RPA = FALSE
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 -1.5000000000
2 H 0.0000000000 0.0000000000 1.5000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.17639240 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) 3.000000
A cutoff of 1.0D-12 yielded 199 shell pairs
There are 2533 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 = -0.0000000005 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: 0.5000 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 0.1078059426 7.27e-04
2 -0.9712366029 8.04e-03
3 -0.9724177379 7.81e-03
4 -0.9939725730 1.90e-03
5 -0.9964996137 2.06e-05
6 -0.9964994087 3.07e-05
7 -0.9965001971 1.57e-06
8 -0.9965001986 1.80e-08
9 -0.9965001986 1.01e-09
10 -0.9965001986 8.75e-11 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.35s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9965001986
Total energy in the final basis set = -0.9965001986
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 0.046598 0.004373
2 0 20 0.001527 0.000141
3 7 13 0.000030 0.000003
4 20 0 0.000001 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) = 4.7762
Total energy for state 1: -0.82097934 au
<S**2> : 0.0385
S( 1) --> S( 2) amplitude = -0.5422 alpha
S( 1) --> V( 2) amplitude = -0.1691 alpha
S( 2) --> S( 1) amplitude = 0.7986 alpha
S( 2) --> V( 1) amplitude = -0.1932 alpha
Excited state 2: excitation energy (eV) = 4.9106
Total energy for state 2: -0.81603916 au
<S**2> : 1.9617
S( 1) --> S( 1) amplitude = 0.7146 alpha
S( 1) --> V( 1) amplitude = -0.1860 alpha
S( 2) --> S( 2) amplitude = -0.6459 alpha
S( 2) --> V( 2) amplitude = -0.1872 alpha
Excited state 3: excitation energy (eV) = 9.4131
Total energy for state 3: -0.65057482 au
<S**2> : 0.1975
S( 1) --> S( 1) amplitude = 0.6818 alpha
S( 2) --> S( 2) amplitude = 0.7253 alpha
Excited state 4: excitation energy (eV) = 9.5778
Total energy for state 4: -0.64452229 au
<S**2> : 0.1905
S( 1) --> S( 2) amplitude = 0.7987 alpha
S( 2) --> S( 1) amplitude = 0.5844 alpha
Excited state 5: excitation energy (eV) = 14.6428
Total energy for state 5: -0.45838720 au
<S**2> : 0.9593
S( 1) --> S( 2) amplitude = -0.2504 alpha
S( 1) --> V( 2) amplitude = 0.5830 alpha
S( 2) --> V( 1) amplitude = 0.7546 alpha
Excited state 6: excitation energy (eV) = 14.6508
Total energy for state 6: -0.45809193 au
<S**2> : 1.0293
S( 1) --> S( 1) amplitude = 0.1514 alpha
S( 1) --> V( 1) amplitude = 0.6263 alpha
S( 2) --> S( 2) amplitude = -0.2283 alpha
S( 2) --> V( 2) amplitude = 0.7237 alpha
Excited state 7: excitation energy (eV) = 17.6821
Total energy for state 7: -0.34669528 au
<S**2> : 0.8683
S( 1) --> V( 2) amplitude = 0.6133 alpha
S( 1) --> V( 8) amplitude = -0.1711 alpha
S( 2) --> V( 1) amplitude = -0.4897 alpha
S( 2) --> V( 3) amplitude = -0.5947 alpha
Excited state 8: excitation energy (eV) = 17.8105
Total energy for state 8: -0.34197750 au
<S**2> : 0.8337
S( 1) --> V( 1) amplitude = 0.6964 alpha
S( 1) --> V( 3) amplitude = 0.3726 alpha
S( 2) --> V( 2) amplitude = -0.5957 alpha
Excited state 9: excitation energy (eV) = 18.5772
Total energy for state 9: -0.31380115 au
<S**2> : 0.9628
S( 1) --> V( 2) amplitude = 0.4913 alpha
S( 2) --> V( 1) amplitude = -0.3743 alpha
S( 2) --> V( 3) amplitude = 0.7689 alpha
Excited state 10: excitation energy (eV) = 18.9318
Total energy for state 10: -0.30076792 au
<S**2> : 0.9908
S( 1) --> V( 1) amplitude = -0.2839 alpha
S( 1) --> V( 3) amplitude = 0.8869 alpha
S( 2) --> V( 2) amplitude = 0.2792 alpha
S( 2) --> V( 8) amplitude = 0.2225 alpha
Excited state 11: excitation energy (eV) = 19.1003
Total energy for state 11: -0.29457779 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.5420 alpha
S( 2) --> V( 4) amplitude = 0.8394 alpha
Excited state 12: excitation energy (eV) = 19.1003
Total energy for state 12: -0.29457779 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.5420 alpha
S( 2) --> V( 5) amplitude = 0.8394 alpha
Excited state 13: excitation energy (eV) = 19.2639
Total energy for state 13: -0.28856549 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7421 alpha
S( 2) --> V( 6) amplitude = -0.6690 alpha
Excited state 14: excitation energy (eV) = 19.2639
Total energy for state 14: -0.28856549 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7421 alpha
S( 2) --> V( 7) amplitude = -0.6690 alpha
Excited state 15: excitation energy (eV) = 22.9511
Total energy for state 15: -0.15306171 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6697 alpha
S( 2) --> V( 6) amplitude = 0.7426 alpha
Excited state 16: excitation energy (eV) = 22.9511
Total energy for state 16: -0.15306171 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6697 alpha
S( 2) --> V( 7) amplitude = 0.7426 alpha
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Excited state 17: excitation energy (eV) = 23.1248
Total energy for state 17: -0.14668112 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8398 alpha
S( 2) --> V( 4) amplitude = 0.5428 alpha
Excited state 18: excitation energy (eV) = 23.1248
Total energy for state 18: -0.14668112 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8398 alpha
S( 2) --> V( 5) amplitude = 0.5428 alpha
Excited state 19: excitation energy (eV) = 25.2358
Total energy for state 19: -0.06910246 au
<S**2> : 0.9976
S( 1) --> V( 3) amplitude = -0.2614 alpha
S( 2) --> V( 8) amplitude = 0.9630 alpha
Excited state 20: excitation energy (eV) = 25.7990
Total energy for state 20: -0.04840465 au
<S**2> : 0.9973
S( 1) --> V( 8) amplitude = 0.9726 alpha
S( 2) --> V( 3) amplitude = -0.2224 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.95s
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 --
-0.3959 -0.3729
-- Virtual --
0.1930 0.2143 0.3303 0.3858 0.3858 0.4203 0.4203 0.5477
0.9990 1.0514 1.6453 1.6787 1.6787 1.7278 1.7278 1.7906
1.9310 1.9310 1.9328 1.9332 1.9333 1.9337 1.9360 1.9384
1.9384 2.0600 2.8556 2.9286 4.2439 4.2439 4.2636 4.2880
4.2880 4.4002 5.8655 5.8655 5.8655 5.8655 5.8655 5.8655
5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8664 5.8680
7.8794 7.8841 7.8841 7.8856 7.8858 7.8859 7.8861 7.8882
7.8882 7.9143 9.3075 9.3566 9.4468 9.4468 9.4656 9.4678
9.4678 9.5159 21.9897 22.4305
--------------------------------------------------------------
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 -2.7479 XY -0.0000 YY -2.7479
XZ -0.0000 YZ -0.0000 ZZ -2.8507
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 -3.5659 XXXY -0.0000 XXYY -1.1886
XYYY -0.0000 YYYY -3.5659 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -7.4318 XYZZ -0.0000 YYZZ -7.4318
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -41.3245
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:34:582021FriJan2216:34:582021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3\\\@
H2 outputs
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rename output
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Total job time: 2.91s(wall), 2.41s(cpu)
Fri Jan 22 16:34:58 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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