sfBSE/output/H2/SF-CIS/h2_sf_cis_1.90.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_1.90.inp
qchem h2_1.90.inp_46965.0 /mnt/beegfs/tmpdir/qchem46965/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.90.inp_46965.0 /mnt/beegfs/tmpdir/qchem46965/
2021-01-21 18:12:22 +01:00
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 16:43:24 2021
2021-01-21 18:12:22 +01:00
Host:
0
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Scratch files written to /mnt/beegfs/tmpdir/qchem46965//
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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-CIS
$end
$molecule
0 3
H 0 0 0
H 0 0 1.90
$end
$rem
JOBTYPE = sp
METHOD = HF
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 -0.9500000000
2 H 0.0000000000 0.0000000000 0.9500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.27851432 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) 1.900000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.41E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000019 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
-----------------------------------------------------------------------
Hartree-Fock
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 0.2107953766 8.71e-04
2 24.6167249534 2.03e-01
3 24.5498609237 2.03e-01
4 24.5499451486 2.03e-01
5 24.5483096023 2.03e-01
6 24.5483417986 2.03e-01
7 24.5475872795 2.03e-01
8 24.5468464590 2.03e-01
9 24.5447391385 2.03e-01
10 24.5419079417 2.03e-01
11 24.5515531179 2.03e-01
12 24.5473091039 2.03e-01
13 24.5470106717 2.03e-01
14 24.5338480216 2.03e-01
15 24.5323743661 2.03e-01
16 24.5350764118 2.03e-01
17 -0.9285025472 2.88e-03
18 -0.9794502592 9.51e-04
19 -0.9864284051 7.26e-05
20 -0.9864739485 1.11e-05
21 -0.9864748049 1.04e-06
22 -0.9864748094 8.09e-08
23 -0.9864748094 1.31e-08
24 -0.9864748094 2.47e-09
25 -0.9864748094 3.88e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.23s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9864748094
Total energy in the final basis set = -0.9864748094
Spin-flip UCIS 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 0.110936 0.008464
2 0 20 0.010198 0.002378
3 0 20 0.000399 0.000045
4 16 4 0.000007 0.000001
5 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9428
Total energy for state 1: -1.02112171 au
<S**2> : 0.0032
S( 1) --> S( 2) amplitude = 0.3662 alpha
S( 1) --> V( 2) amplitude = 0.2591 alpha
S( 2) --> S( 1) amplitude = 0.8316 alpha
S( 2) --> V( 1) amplitude = 0.3019 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.98647480 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6467 alpha
S( 1) --> V( 1) amplitude = 0.2676 alpha
S( 2) --> S( 2) amplitude = 0.5984 alpha
S( 2) --> V( 2) amplitude = 0.3669 alpha
Excited state 3: excitation energy (eV) = 8.3745
Total energy for state 3: -0.67871800 au
<S**2> : 0.1610
S( 1) --> S( 1) amplitude = -0.6576 alpha
S( 1) --> V( 1) amplitude = -0.1573 alpha
S( 1) --> V( 5) amplitude = 0.1516 alpha
S( 2) --> S( 2) amplitude = 0.7145 alpha
Excited state 4: excitation energy (eV) = 9.5377
Total energy for state 4: -0.63597043 au
<S**2> : 0.2381
S( 1) --> S( 2) amplitude = 0.7250 alpha
S( 1) --> V( 2) amplitude = 0.3244 alpha
S( 2) --> S( 1) amplitude = -0.5237 alpha
S( 2) --> V( 1) amplitude = 0.2080 alpha
S( 2) --> V( 5) amplitude = 0.2057 alpha
Excited state 5: excitation energy (eV) = 11.9705
Total energy for state 5: -0.54656547 au
<S**2> : 0.9174
S( 1) --> S( 2) amplitude = -0.4336 alpha
S( 1) --> V( 2) amplitude = 0.2110 alpha
S( 2) --> S( 1) amplitude = -0.1812 alpha
S( 2) --> V( 1) amplitude = 0.8328 alpha
S( 2) --> V( 5) amplitude = -0.1577 alpha
Excited state 6: excitation energy (eV) = 12.5954
Total energy for state 6: -0.52360310 au
<S**2> : 0.9628
S( 1) --> S( 1) amplitude = -0.3513 alpha
S( 1) --> V( 1) amplitude = 0.4566 alpha
S( 2) --> S( 2) amplitude = -0.3096 alpha
S( 2) --> V( 2) amplitude = 0.7371 alpha
Excited state 7: excitation energy (eV) = 14.6431
Total energy for state 7: -0.44835051 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.3013 alpha
S( 2) --> V( 4) amplitude = 0.9506 alpha
Excited state 8: excitation energy (eV) = 14.6431
Total energy for state 8: -0.44835051 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.3013 alpha
S( 2) --> V( 3) amplitude = 0.9506 alpha
Excited state 9: excitation energy (eV) = 16.4630
Total energy for state 9: -0.38147081 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7788 alpha
S( 2) --> V( 7) amplitude = -0.6211 alpha
Excited state 10: excitation energy (eV) = 16.4630
Total energy for state 10: -0.38147081 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7788 alpha
S( 2) --> V( 6) amplitude = 0.6211 alpha
Excited state 11: excitation energy (eV) = 17.2025
Total energy for state 11: -0.35429393 au
<S**2> : 0.9593
S( 1) --> S( 1) amplitude = -0.1564 alpha
S( 1) --> V( 1) amplitude = 0.7976 alpha
S( 1) --> V( 5) amplitude = -0.2179 alpha
S( 2) --> V( 2) amplitude = -0.5143 alpha
Excited state 12: excitation energy (eV) = 17.3489
Total energy for state 12: -0.34891334 au
<S**2> : 0.9731
S( 1) --> S( 2) amplitude = -0.3446 alpha
S( 1) --> V( 2) amplitude = 0.2810 alpha
S( 2) --> V( 5) amplitude = 0.8731 alpha
Excited state 13: excitation energy (eV) = 18.4042
Total energy for state 13: -0.31013201 au
<S**2> : 0.8835
S( 1) --> S( 2) amplitude = -0.1809 alpha
S( 1) --> V( 2) amplitude = 0.8145 alpha
S( 1) --> V( 8) amplitude = 0.1506 alpha
S( 2) --> V( 1) amplitude = -0.3916 alpha
S( 2) --> V( 5) amplitude = -0.3474 alpha
Excited state 14: excitation energy (eV) = 20.3785
Total energy for state 14: -0.23757952 au
<S**2> : 0.9313
S( 1) --> V( 1) amplitude = 0.2049 alpha
S( 1) --> V( 5) amplitude = 0.8911 alpha
S( 2) --> V( 8) amplitude = -0.3462 alpha
Excited state 15: excitation energy (eV) = 22.1387
Total energy for state 15: -0.17289371 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6241 alpha
S( 2) --> V( 7) amplitude = 0.7797 alpha
Excited state 16: excitation energy (eV) = 22.1387
Total energy for state 16: -0.17289371 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.6241 alpha
S( 2) --> V( 6) amplitude = 0.7797 alpha
Excited state 17: excitation energy (eV) = 24.2738
Total energy for state 17: -0.09443088 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9493 alpha
S( 2) --> V( 4) amplitude = 0.3054 alpha
Excited state 18: excitation energy (eV) = 24.2738
Total energy for state 18: -0.09443088 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9493 alpha
S( 2) --> V( 3) amplitude = -0.3054 alpha
Excited state 19: excitation energy (eV) = 27.7394
Total energy for state 19: 0.03293002 au
<S**2> : 0.9980
S( 1) --> V( 5) amplitude = 0.3348 alpha
S( 2) --> V( 8) amplitude = 0.9168 alpha
Excited state 20: excitation energy (eV) = 30.7229
Total energy for state 20: 0.14257204 au
<S**2> : 0.9971
S( 1) --> V( 2) amplitude = -0.1576 alpha
S( 1) --> V( 8) amplitude = 0.9070 alpha
S( 2) --> V( 5) amplitude = 0.1642 alpha
S( 2) --> V( 9) amplitude = 0.3207 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.18s
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System time 0.00s
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Wall time 1.45s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5673 -0.4368
-- Virtual --
0.2356 0.2603 0.4097 0.4097 0.4729 0.5704 0.5704 0.8334
1.1197 1.1768 1.5897 1.8085 1.8085 1.8609 1.8609 1.8773
1.8773 2.0242 2.0242 2.0336 2.1093 2.1093 2.2080 2.3881
2.3881 3.0131 3.0238 3.1252 4.3814 4.3814 4.4078 4.5028
4.5028 4.7277 5.9544 5.9544 6.0090 6.0315 6.0315 6.0540
6.0540 6.0571 6.0571 6.0775 6.0775 6.1941 6.1941 6.5490
8.0269 8.0269 8.0961 8.0961 8.1531 8.1531 8.2158 8.3612
8.3612 8.9799 9.6143 9.6757 9.6841 9.6841 9.7386 9.7386
9.8725 9.9515 22.4910 23.1052
--------------------------------------------------------------
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 -2.5819 XY -0.0000 YY -2.5819
XZ -0.0000 YZ -0.0000 ZZ -3.2743
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 -3.0936 XXXY -0.0000 XXYY -1.0312
XYYY -0.0000 YYYY -3.0936 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.7285 XYZZ -0.0000 YYZZ -3.7285
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -20.0682
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:282021FriJan2216:43:282021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.9\\HF=-0.986474809\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 4.03s(wall), 3.53s(cpu)
Fri Jan 22 16:43:28 2021
2021-01-21 18:12:22 +01:00
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* Thank you very much for using Q-Chem. Have a nice day. *
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