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H2 outputs
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Running Job 1 of 1 h2_3.10.inp
qchem h2_3.10.inp_15231.0 /mnt/beegfs/tmpdir/qchem15231/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.10.inp_15231.0 /mnt/beegfs/tmpdir/qchem15231/
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 16:35:01 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem15231//
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 3.10
$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 -1.5500000000
2 H 0.0000000000 0.0000000000 1.5500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.17070233 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) 3.100000
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 0.1026090144 7.22e-04
2 -0.9718500829 8.02e-03
3 -0.9730135667 7.79e-03
4 -0.9943955519 1.82e-03
5 -0.9966957859 2.51e-05
6 -0.9966956263 3.00e-05
7 -0.9966963565 1.66e-06
8 -0.9966963582 2.96e-08
9 -0.9966963582 2.49e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.22s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9966963582
Total energy in the final basis set = -0.9966963582
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 0.046037 0.004382
2 0 20 0.001493 0.000140
3 8 12 0.000028 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) = 4.8018
Total energy for state 1: -0.82023503 au
<S**2> : 0.0382
S( 1) --> S( 2) amplitude = -0.5588 alpha
S( 1) --> V( 2) amplitude = -0.1699 alpha
S( 2) --> S( 1) amplitude = 0.7864 alpha
S( 2) --> V( 1) amplitude = -0.1955 alpha
Excited state 2: excitation energy (eV) = 4.9063
Total energy for state 2: -0.81639457 au
<S**2> : 1.9617
S( 1) --> S( 1) amplitude = 0.7126 alpha
S( 1) --> V( 1) amplitude = -0.1886 alpha
S( 2) --> S( 2) amplitude = -0.6480 alpha
S( 2) --> V( 2) amplitude = -0.1851 alpha
Excited state 3: excitation energy (eV) = 9.4610
Total energy for state 3: -0.64900983 au
<S**2> : 0.2010
S( 1) --> S( 1) amplitude = 0.6845 alpha
S( 2) --> S( 2) amplitude = 0.7228 alpha
Excited state 4: excitation energy (eV) = 9.5909
Total energy for state 4: -0.64423682 au
<S**2> : 0.1942
S( 1) --> S( 2) amplitude = 0.7876 alpha
S( 2) --> S( 1) amplitude = 0.6009 alpha
Excited state 5: excitation energy (eV) = 14.6403
Total energy for state 5: -0.45867480 au
<S**2> : 0.9578
S( 1) --> S( 2) amplitude = -0.2520 alpha
S( 1) --> V( 2) amplitude = 0.5884 alpha
S( 2) --> V( 1) amplitude = 0.7492 alpha
Excited state 6: excitation energy (eV) = 14.6527
Total energy for state 6: -0.45822004 au
<S**2> : 1.0286
S( 1) --> V( 1) amplitude = 0.6388 alpha
S( 2) --> S( 2) amplitude = -0.2320 alpha
S( 2) --> V( 2) amplitude = 0.7111 alpha
Excited state 7: excitation energy (eV) = 17.6323
Total energy for state 7: -0.34872004 au
<S**2> : 0.8659
S( 1) --> V( 2) amplitude = 0.6341 alpha
S( 1) --> V( 8) amplitude = 0.1777 alpha
S( 2) --> V( 1) amplitude = -0.5235 alpha
S( 2) --> V( 3) amplitude = 0.5397 alpha
Excited state 8: excitation energy (eV) = 17.7317
Total energy for state 8: -0.34506806 au
<S**2> : 0.8385
S( 1) --> V( 1) amplitude = 0.6826 alpha
S( 1) --> V( 3) amplitude = -0.3869 alpha
S( 2) --> V( 2) amplitude = -0.5971 alpha
S( 2) --> V( 8) amplitude = -0.1624 alpha
Excited state 9: excitation energy (eV) = 18.8256
Total energy for state 9: -0.30486644 au
<S**2> : 0.9636
S( 1) --> V( 2) amplitude = -0.4586 alpha
S( 1) --> V( 8) amplitude = 0.1740 alpha
S( 2) --> V( 1) amplitude = 0.3340 alpha
S( 2) --> V( 3) amplitude = 0.8021 alpha
Excited state 10: excitation energy (eV) = 19.1275
Total energy for state 10: -0.29377505 au
<S**2> : 0.9834
S( 1) --> V( 1) amplitude = 0.2842 alpha
S( 1) --> V( 3) amplitude = 0.8735 alpha
S( 2) --> V( 2) amplitude = -0.3091 alpha
S( 2) --> V( 8) amplitude = 0.2374 alpha
Excited state 11: excitation energy (eV) = 19.1550
Total energy for state 11: -0.29276348 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5714 alpha
S( 2) --> V( 4) amplitude = 0.8196 alpha
Excited state 12: excitation energy (eV) = 19.1550
Total energy for state 12: -0.29276348 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5714 alpha
S( 2) --> V( 5) amplitude = 0.8196 alpha
Excited state 13: excitation energy (eV) = 19.2695
Total energy for state 13: -0.28855404 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7317 alpha
S( 2) --> V( 6) amplitude = 0.6803 alpha
Excited state 14: excitation energy (eV) = 19.2695
Total energy for state 14: -0.28855404 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7317 alpha
S( 2) --> V( 7) amplitude = 0.6803 alpha
Excited state 15: excitation energy (eV) = 23.0149
Total energy for state 15: -0.15091335 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6810 alpha
S( 2) --> V( 6) amplitude = 0.7322 alpha
Excited state 16: excitation energy (eV) = 23.0149
Total energy for state 16: -0.15091335 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6810 alpha
S( 2) --> V( 7) amplitude = 0.7322 alpha
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Excited state 17: excitation energy (eV) = 23.1364
Total energy for state 17: -0.14644855 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8200 alpha
S( 2) --> V( 4) amplitude = -0.5722 alpha
Excited state 18: excitation energy (eV) = 23.1364
Total energy for state 18: -0.14644855 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8200 alpha
S( 2) --> V( 5) amplitude = -0.5722 alpha
Excited state 19: excitation energy (eV) = 24.9271
Total energy for state 19: -0.08064304 au
<S**2> : 0.9973
S( 1) --> V( 3) amplitude = -0.2838 alpha
S( 2) --> V( 8) amplitude = 0.9563 alpha
Excited state 20: excitation energy (eV) = 25.3973
Total energy for state 20: -0.06336219 au
<S**2> : 0.9969
S( 1) --> V( 8) amplitude = 0.9670 alpha
S( 2) --> V( 3) amplitude = -0.2443 alpha
H2 outputs
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---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.93s
H2 outputs
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System time 0.00s
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Wall time 1.23s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.3943 -0.3746
-- Virtual --
0.1905 0.2147 0.3366 0.3890 0.3890 0.4170 0.4170 0.5314
1.0073 1.0452 1.6344 1.6822 1.6822 1.7245 1.7245 1.8065
1.9321 1.9321 1.9330 1.9332 1.9334 1.9336 1.9361 1.9362
1.9362 2.0237 2.8553 2.9246 4.2366 4.2456 4.2456 4.2853
4.2853 4.4083 5.8654 5.8654 5.8654 5.8654 5.8655 5.8655
5.8655 5.8655 5.8656 5.8656 5.8656 5.8656 5.8656 5.8664
7.8821 7.8848 7.8848 7.8856 7.8857 7.8859 7.8860 7.8871
7.8871 7.9034 9.3069 9.3539 9.4473 9.4473 9.4500 9.4665
9.4665 9.5218 21.9573 22.4453
--------------------------------------------------------------
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 -2.7505 XY 0.0000 YY -2.7505
XZ 0.0000 YZ 0.0000 ZZ -2.8334
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 -3.5726 XXXY 0.0000 XXYY -1.1909
XYYY 0.0000 YYYY -3.5726 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -7.8474 XYZZ 0.0000 YYZZ -7.8474
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -43.7716
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:042021FriJan2216:35:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.1\\\@
H2 outputs
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rename output
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Total job time: 2.77s(wall), 2.27s(cpu)
Fri Jan 22 16:35:04 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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