417 lines
17 KiB
Plaintext
417 lines
17 KiB
Plaintext
|
|
Running Job 1 of 1 h2_3.70.inp
|
|
qchem h2_3.70.inp_20884.0 /mnt/beegfs/tmpdir/qchem20884/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_20884.0 /mnt/beegfs/tmpdir/qchem20884/
|
|
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/
|
|
|
|
Q-Chem begins on Fri Jan 22 16:35:38 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem20884//
|
|
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 3.70
|
|
$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
|
|
CIS_N_ROOTS = 20
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 H 0.0000000000 0.0000000000 -1.8500000000
|
|
2 H 0.0000000000 0.0000000000 1.8500000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D*h NOp =***
|
|
Largest Abelian Subgroup D2h NOp = 1
|
|
Nuclear Repulsion Energy = 0.14302087 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) 3.700000
|
|
|
|
A cutoff of 1.0D-12 yielded 186 shell pairs
|
|
There are 2221 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 0.0773261294 6.95e-04
|
|
2 -0.9740763710 7.92e-03
|
|
3 -0.9751628076 7.70e-03
|
|
4 -0.9956884525 1.52e-03
|
|
5 -0.9972311961 5.11e-05
|
|
6 -0.9972317352 2.62e-05
|
|
7 -0.9972322336 1.71e-06
|
|
8 -0.9972322353 2.33e-08
|
|
9 -0.9972322353 2.43e-09
|
|
10 -0.9972322353 2.54e-11 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 1.19s wall 1.00s
|
|
<S^2> = 2.000000000
|
|
SCF energy in the final basis set = -0.9972322353
|
|
Total energy in the final basis set = -0.9972322353
|
|
|
|
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
|
|
---------------------------------------------------
|
|
1 0 20 0.043548 0.004328
|
|
2 0 20 0.001377 0.000140
|
|
3 10 10 0.000023 0.000003
|
|
4 20 0 0.000002 0.000001 Roots Converged
|
|
---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = 4.8711
|
|
Total energy for state 1: -0.81822360 au
|
|
<S**2> : 0.0372
|
|
S( 1) --> S( 2) amplitude = 0.6251 alpha
|
|
S( 1) --> V( 2) amplitude = -0.1716 alpha
|
|
S( 2) --> S( 1) amplitude = 0.7311 alpha
|
|
S( 2) --> V( 1) amplitude = 0.2055 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 4.8934
|
|
Total energy for state 2: -0.81740451 au
|
|
<S**2> : 1.9625
|
|
S( 1) --> S( 1) amplitude = 0.6992 alpha
|
|
S( 1) --> V( 1) amplitude = 0.2010 alpha
|
|
S( 2) --> S( 2) amplitude = 0.6604 alpha
|
|
S( 2) --> V( 2) amplitude = -0.1772 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 9.7346
|
|
Total energy for state 3: -0.63949328 au
|
|
<S**2> : 0.2152
|
|
S( 1) --> S( 1) amplitude = -0.6995 alpha
|
|
S( 2) --> S( 2) amplitude = 0.7097 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 9.7648
|
|
Total energy for state 4: -0.63838109 au
|
|
<S**2> : 0.2104
|
|
S( 1) --> S( 2) amplitude = 0.7382 alpha
|
|
S( 2) --> S( 1) amplitude = -0.6668 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 14.4756
|
|
Total energy for state 5: -0.46526428 au
|
|
<S**2> : 0.9475
|
|
S( 1) --> S( 2) amplitude = -0.2515 alpha
|
|
S( 1) --> V( 2) amplitude = -0.5680 alpha
|
|
S( 2) --> V( 1) amplitude = 0.7619 alpha
|
|
|
|
Excited state 6: excitation energy (eV) = 14.5125
|
|
Total energy for state 6: -0.46390768 au
|
|
<S**2> : 1.0168
|
|
S( 1) --> V( 1) amplitude = 0.7233 alpha
|
|
S( 2) --> S( 2) amplitude = -0.2433 alpha
|
|
S( 2) --> V( 2) amplitude = -0.6186 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 17.6603
|
|
Total energy for state 7: -0.34822897 au
|
|
<S**2> : 0.8509
|
|
S( 1) --> V( 1) amplitude = 0.6094 alpha
|
|
S( 1) --> V( 3) amplitude = 0.3065 alpha
|
|
S( 2) --> V( 2) amplitude = 0.6969 alpha
|
|
S( 2) --> V( 8) amplitude = -0.2200 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 17.6822
|
|
Total energy for state 8: -0.34742504 au
|
|
<S**2> : 0.8601
|
|
S( 1) --> V( 2) amplitude = 0.7253 alpha
|
|
S( 1) --> V( 8) amplitude = -0.2172 alpha
|
|
S( 2) --> V( 1) amplitude = 0.5577 alpha
|
|
S( 2) --> V( 3) amplitude = 0.3388 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 19.2703
|
|
Total energy for state 9: -0.28906016 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 6) amplitude = 0.6711 alpha
|
|
S( 2) --> V( 4) amplitude = 0.7402 alpha
|
|
|
|
Excited state 10: excitation energy (eV) = 19.2703
|
|
Total energy for state 10: -0.28906016 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 7) amplitude = 0.6711 alpha
|
|
S( 2) --> V( 5) amplitude = 0.7402 alpha
|
|
|
|
Excited state 11: excitation energy (eV) = 19.2796
|
|
Total energy for state 11: -0.28872026 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 4) amplitude = 0.7009 alpha
|
|
S( 2) --> V( 6) amplitude = 0.7120 alpha
|
|
|
|
Excited state 12: excitation energy (eV) = 19.2796
|
|
Total energy for state 12: -0.28872026 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 5) amplitude = 0.7009 alpha
|
|
S( 2) --> V( 7) amplitude = 0.7120 alpha
|
|
|
|
Excited state 13: excitation energy (eV) = 19.9633
|
|
Total energy for state 13: -0.26359274 au
|
|
<S**2> : 0.9641
|
|
S( 1) --> V( 2) amplitude = -0.3360 alpha
|
|
S( 1) --> V( 8) amplitude = -0.4404 alpha
|
|
S( 2) --> V( 1) amplitude = -0.2226 alpha
|
|
S( 2) --> V( 3) amplitude = 0.8008 alpha
|
|
|
|
Excited state 14: excitation energy (eV) = 20.0379
|
|
Total energy for state 14: -0.26085170 au
|
|
<S**2> : 0.9671
|
|
S( 1) --> V( 1) amplitude = -0.2256 alpha
|
|
S( 1) --> V( 3) amplitude = 0.7871 alpha
|
|
S( 2) --> V( 2) amplitude = -0.3035 alpha
|
|
S( 2) --> V( 8) amplitude = -0.4848 alpha
|
|
|
|
Excited state 15: excitation energy (eV) = 23.3563
|
|
Total energy for state 15: -0.13890346 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 4) amplitude = 0.7126 alpha
|
|
S( 2) --> V( 6) amplitude = -0.7015 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 23.3563
|
|
Total energy for state 16: -0.13890346 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 5) amplitude = 0.7126 alpha
|
|
S( 2) --> V( 7) amplitude = -0.7015 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 23.3661
|
|
Total energy for state 17: -0.13854302 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 6) amplitude = 0.7407 alpha
|
|
S( 2) --> V( 4) amplitude = -0.6718 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 23.3661
|
|
Total energy for state 18: -0.13854302 au
|
|
<S**2> : 1.0000
|
|
S( 1) --> V( 7) amplitude = 0.7407 alpha
|
|
S( 2) --> V( 5) amplitude = -0.6718 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 23.6975
|
|
Total energy for state 19: -0.12636498 au
|
|
<S**2> : 0.9982
|
|
S( 1) --> V( 3) amplitude = 0.5284 alpha
|
|
S( 2) --> V( 8) amplitude = 0.8434 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 23.7996
|
|
Total energy for state 20: -0.12261254 au
|
|
<S**2> : 0.9971
|
|
S( 1) --> V( 8) amplitude = 0.8679 alpha
|
|
S( 2) --> V( 3) amplitude = 0.4872 alpha
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 0.76s
|
|
System time 0.00s
|
|
Wall time 1.38s
|
|
|
|
--------------------------------------------------------------
|
|
|
|
Orbital Energies (a.u.)
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs
|
|
-- Occupied --
|
|
-0.3886 -0.3807
|
|
-- Virtual --
|
|
0.1767 0.2179 0.3826 0.3999 0.3999 0.4057 0.4057 0.4509
|
|
1.0262 1.0321 1.6609 1.6979 1.6979 1.7079 1.7079 1.7724
|
|
1.9332 1.9332 1.9333 1.9333 1.9334 1.9334 1.9335 1.9335
|
|
1.9343 1.9381 2.8856 2.8925 4.2207 4.2591 4.2591 4.2697
|
|
4.2697 4.3371 5.8647 5.8647 5.8651 5.8651 5.8651 5.8651
|
|
5.8651 5.8651 5.8651 5.8651 5.8652 5.8652 5.8652 5.8652
|
|
7.8853 7.8853 7.8855 7.8855 7.8855 7.8855 7.8856 7.8856
|
|
7.8859 7.8869 9.3273 9.3309 9.4342 9.4535 9.4535 9.4588
|
|
9.4588 9.4938 22.1322 22.2463
|
|
--------------------------------------------------------------
|
|
|
|
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 -2.7587 XY 0.0000 YY -2.7587
|
|
XZ 0.0000 YZ -0.0000 ZZ -2.7771
|
|
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 -3.5951 XXXY 0.0000 XXYY -1.1984
|
|
XYYY 0.0000 YYYY -3.5951 XXXZ 0.0000
|
|
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
|
|
XXZZ -10.6501 XYZZ 0.0000 YYZZ -10.6501
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -60.3976
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:35:412021FriJan2216:35:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.7\\\@
|
|
|
|
Total job time: 3.24s(wall), 2.07s(cpu)
|
|
Fri Jan 22 16:35:41 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|