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H2 outputs
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rename output
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Running Job 1 of 1 h2_1.80.inp
qchem h2_1.80.inp_336.0 /mnt/beegfs/tmpdir/qchem336/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.80.inp_336.0 /mnt/beegfs/tmpdir/qchem336/
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 16:33:27 2021
H2 outputs
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Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem336//
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 1.80
$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 -0.9000000000
2 H 0.0000000000 0.0000000000 0.9000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.29398734 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) 1.800000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.32E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000017 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 0.2152121744 8.41e-04
2 -0.9428103688 8.55e-03
3 -0.9444123209 8.29e-03
4 -0.9650584580 4.43e-03
5 -0.9790205563 4.20e-04
6 -0.9793208681 3.57e-05
7 -0.9793231057 8.99e-07
8 -0.9793231074 3.39e-07
9 -0.9793231075 5.64e-09
10 -0.9793231075 5.78e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.53s wall 1.00s
H2 outputs
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9793231075
Total energy in the final basis set = -0.9793231075
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 0.056010 0.004113
2 0 20 0.002621 0.000729
3 6 14 0.000048 0.000006
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) = 3.0719
Total energy for state 1: -0.86643178 au
<S**2> : 0.0432
S( 1) --> S( 2) amplitude = -0.2143 alpha
S( 2) --> S( 1) amplitude = 0.9523 alpha
S( 2) --> V( 1) amplitude = -0.1741 alpha
Excited state 2: excitation energy (eV) = 5.0776
Total energy for state 2: -0.79272330 au
<S**2> : 1.9651
S( 1) --> S( 1) amplitude = 0.6910 alpha
S( 1) --> V( 1) amplitude = -0.1622 alpha
S( 2) --> S( 2) amplitude = -0.6609 alpha
S( 2) --> V( 2) amplitude = -0.2366 alpha
Excited state 3: excitation energy (eV) = 8.6590
Total energy for state 3: -0.66110977 au
<S**2> : 0.1684
S( 1) --> S( 1) amplitude = 0.6835 alpha
S( 2) --> S( 2) amplitude = 0.7206 alpha
Excited state 4: excitation energy (eV) = 10.8816
Total energy for state 4: -0.57943166 au
<S**2> : 0.1883
S( 1) --> S( 2) amplitude = 0.9066 alpha
S( 1) --> V( 2) amplitude = 0.2178 alpha
S( 2) --> S( 1) amplitude = 0.2739 alpha
S( 2) --> V( 1) amplitude = 0.2069 alpha
Excited state 5: excitation energy (eV) = 12.9496
Total energy for state 5: -0.50343317 au
<S**2> : 0.9249
S( 1) --> S( 2) amplitude = -0.2866 alpha
S( 1) --> V( 2) amplitude = 0.1569 alpha
S( 2) --> V( 1) amplitude = 0.9332 alpha
Excited state 6: excitation energy (eV) = 14.1583
Total energy for state 6: -0.45901591 au
<S**2> : 0.9774
S( 1) --> S( 1) amplitude = 0.2105 alpha
S( 1) --> V( 1) amplitude = 0.4044 alpha
S( 2) --> S( 2) amplitude = -0.1958 alpha
S( 2) --> V( 2) amplitude = 0.8634 alpha
Excited state 7: excitation energy (eV) = 16.6403
Total energy for state 7: -0.36780424 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1510 alpha
S( 2) --> V( 4) amplitude = 0.9880 alpha
Excited state 8: excitation energy (eV) = 16.6403
Total energy for state 8: -0.36780424 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.1510 alpha
S( 2) --> V( 3) amplitude = 0.9880 alpha
Excited state 9: excitation energy (eV) = 17.1517
Total energy for state 9: -0.34901018 au
<S**2> : 0.9172
S( 1) --> V( 1) amplitude = 0.8908 alpha
S( 2) --> V( 2) amplitude = -0.4325 alpha
Excited state 10: excitation energy (eV) = 18.4663
Total energy for state 10: -0.30069740 au
<S**2> : 0.9082
S( 1) --> S( 2) amplitude = -0.2152 alpha
S( 1) --> V( 2) amplitude = 0.9109 alpha
S( 2) --> V( 1) amplitude = -0.2145 alpha
S( 2) --> V( 5) amplitude = 0.2675 alpha
Excited state 11: excitation energy (eV) = 19.4468
Total energy for state 11: -0.26466731 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8534 alpha
S( 2) --> V( 7) amplitude = -0.5196 alpha
Excited state 12: excitation energy (eV) = 19.4468
Total energy for state 12: -0.26466731 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8534 alpha
S( 2) --> V( 6) amplitude = 0.5196 alpha
Excited state 13: excitation energy (eV) = 19.7337
Total energy for state 13: -0.25412386 au
<S**2> : 0.9514
S( 1) --> V( 2) amplitude = -0.2717 alpha
S( 2) --> V( 5) amplitude = 0.9506 alpha
Excited state 14: excitation energy (eV) = 22.3787
Total energy for state 14: -0.15692185 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.5202 alpha
S( 2) --> V( 7) amplitude = 0.8536 alpha
Excited state 15: excitation energy (eV) = 22.3787
Total energy for state 15: -0.15692185 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.5202 alpha
S( 2) --> V( 6) amplitude = 0.8536 alpha
Excited state 16: excitation energy (eV) = 23.0527
Total energy for state 16: -0.13215344 au
<S**2> : 0.9816
S( 1) --> V( 5) amplitude = 0.9721 alpha
S( 2) --> V( 8) amplitude = 0.2045 alpha
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Excited state 17: excitation energy (eV) = 25.3773
Total energy for state 17: -0.04672501 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9876 alpha
S( 2) --> V( 4) amplitude = 0.1519 alpha
Excited state 18: excitation energy (eV) = 25.3773
Total energy for state 18: -0.04672501 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9876 alpha
S( 2) --> V( 3) amplitude = -0.1519 alpha
Excited state 19: excitation energy (eV) = 29.0721
Total energy for state 19: 0.08905697 au
<S**2> : 1.0003
S( 1) --> V( 5) amplitude = -0.2016 alpha
S( 2) --> V( 8) amplitude = 0.9749 alpha
Excited state 20: excitation energy (eV) = 32.5715
Total energy for state 20: 0.21765588 au
<S**2> : 0.9999
S( 1) --> V( 8) amplitude = 0.9813 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 1.35s
H2 outputs
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4515 -0.3173
-- Virtual --
0.1872 0.2158 0.3325 0.3325 0.4143 0.5009 0.5009 0.7665
1.0234 1.0780 1.4669 1.6709 1.6709 1.7354 1.7354 1.7449
1.7449 1.8732 1.8732 1.9468 1.9875 1.9875 2.1367 2.3152
2.3152 2.8492 2.9058 3.0448 4.2054 4.2054 4.3349 4.3392
4.3392 4.5424 5.7031 5.7031 5.7704 5.8170 5.8170 5.8592
5.8592 5.8661 5.8661 5.9069 5.9069 6.1038 6.1038 6.6280
7.8028 7.8028 7.8493 7.8496 7.9253 7.9256 8.0823 8.1835
8.1835 8.8723 9.3067 9.4181 9.4453 9.4453 9.4893 9.4893
9.6909 9.7000 22.4217 22.8956
--------------------------------------------------------------
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 -2.6401 XY -0.0000 YY -2.6401
XZ -0.0000 YZ -0.0000 ZZ -3.5036
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 -3.2990 XXXY -0.0000 XXYY -1.0997
XYYY -0.0000 YYYY -3.2990 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.7163 XYZZ -0.0000 YYZZ -3.7163
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -19.8925
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:312021FriJan2216:33:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.8\\\@
H2 outputs
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rename output
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Total job time: 3.20s(wall), 2.74s(cpu)
Fri Jan 22 16:33:31 2021
H2 outputs
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*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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