sfBSE/output/H2/SF-CIS/h2_sf_cis_1.55.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_1.55.inp
qchem h2_1.55.inp_46398.0 /mnt/beegfs/tmpdir/qchem46398/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.55.inp_46398.0 /mnt/beegfs/tmpdir/qchem46398/
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 16:42:54 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem46398//
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 1.55
$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 -0.7750000000
2 H 0.0000000000 0.0000000000 0.7750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.34140465 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) 1.550000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.89E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000013 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 0.2682351247 9.27e-04
2 20.6086464823 1.77e-01
3 20.5158526002 1.76e-01
4 20.5107252137 1.76e-01
5 20.5097206306 1.76e-01
6 20.5092836322 1.76e-01
7 20.4886615474 1.76e-01
8 20.4604500653 1.76e-01
9 20.4794861959 1.76e-01
10 20.4090690118 1.76e-01
11 20.4479366905 1.76e-01
12 20.4488661711 1.76e-01
13 20.4736371459 1.76e-01
14 20.3703309186 1.75e-01
15 20.3711419034 1.75e-01
16 20.3649756871 1.75e-01
17 -0.8536759631 5.32e-03
18 -0.9587076374 1.08e-03
19 -0.9665946982 2.21e-04
20 -0.9669722687 1.33e-05
21 -0.9669737651 3.21e-06
22 -0.9669738499 2.49e-07
23 -0.9669738502 4.81e-08
24 -0.9669738503 1.25e-08
25 -0.9669738503 1.15e-09
26 -0.9669738503 1.32e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.35s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9669738503
Total energy in the final basis set = -0.9669738503
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 0.115285 0.008535
2 0 20 0.017407 0.008895
3 0 20 0.000635 0.000231
4 15 5 0.000011 0.000002
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) = -2.2046
Total energy for state 1: -1.04799202 au
<S**2> : 0.0064
S( 1) --> S( 2) amplitude = 0.2491 alpha
S( 1) --> V( 2) amplitude = 0.2156 alpha
S( 2) --> S( 1) amplitude = 0.8898 alpha
S( 2) --> V( 1) amplitude = 0.2966 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.96697385 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6514 alpha
S( 1) --> V( 1) amplitude = 0.2607 alpha
S( 2) --> S( 2) amplitude = 0.5817 alpha
S( 2) --> V( 2) amplitude = 0.3913 alpha
Excited state 3: excitation energy (eV) = 7.5282
Total energy for state 3: -0.69031790 au
<S**2> : 0.1681
S( 1) --> S( 1) amplitude = -0.6223 alpha
S( 1) --> V( 1) amplitude = -0.2092 alpha
S( 2) --> S( 2) amplitude = 0.7381 alpha
Excited state 4: excitation energy (eV) = 9.8624
Total energy for state 4: -0.60453877 au
<S**2> : 0.6234
S( 1) --> S( 2) amplitude = 0.4640 alpha
S( 1) --> V( 2) amplitude = 0.3591 alpha
S( 2) --> S( 1) amplitude = -0.4532 alpha
S( 2) --> V( 1) amplitude = 0.6469 alpha
Excited state 5: excitation energy (eV) = 11.1799
Total energy for state 5: -0.55611884 au
<S**2> : 0.5087
S( 1) --> S( 2) amplitude = 0.7111 alpha
S( 2) --> V( 1) amplitude = -0.6377 alpha
S( 2) --> V( 5) amplitude = -0.2573 alpha
Excited state 6: excitation energy (eV) = 12.3701
Total energy for state 6: -0.51238244 au
<S**2> : 0.9077
S( 1) --> S( 1) amplitude = -0.3686 alpha
S( 1) --> V( 1) amplitude = 0.3093 alpha
S( 2) --> S( 2) amplitude = -0.3026 alpha
S( 2) --> V( 2) amplitude = 0.8067 alpha
Excited state 7: excitation energy (eV) = 13.3045
Total energy for state 7: -0.47804257 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.1990 alpha
S( 2) --> V( 4) amplitude = 0.9774 alpha
Excited state 8: excitation energy (eV) = 13.3045
Total energy for state 8: -0.47804257 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.1990 alpha
S( 2) --> V( 3) amplitude = 0.9774 alpha
Excited state 9: excitation energy (eV) = 16.8113
Total energy for state 9: -0.34917132 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7510 alpha
S( 2) --> V( 7) amplitude = -0.6539 alpha
Excited state 10: excitation energy (eV) = 16.8113
Total energy for state 10: -0.34917132 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7510 alpha
S( 2) --> V( 6) amplitude = -0.6539 alpha
Excited state 11: excitation energy (eV) = 17.0827
Total energy for state 11: -0.33919781 au
<S**2> : 0.9758
S( 1) --> S( 1) amplitude = -0.2253 alpha
S( 1) --> V( 1) amplitude = 0.8645 alpha
S( 2) --> V( 2) amplitude = -0.3947 alpha
Excited state 12: excitation energy (eV) = 17.9896
Total energy for state 12: -0.30586766 au
<S**2> : 0.9564
S( 1) --> S( 2) amplitude = 0.3577 alpha
S( 1) --> V( 2) amplitude = -0.1842 alpha
S( 2) --> V( 5) amplitude = 0.9022 alpha
Excited state 13: excitation energy (eV) = 19.1602
Total energy for state 13: -0.26284873 au
<S**2> : 0.9190
S( 1) --> S( 2) amplitude = -0.2974 alpha
S( 1) --> V( 2) amplitude = 0.8525 alpha
S( 2) --> V( 1) amplitude = -0.2727 alpha
S( 2) --> V( 5) amplitude = 0.2771 alpha
Excited state 14: excitation energy (eV) = 21.6997
Total energy for state 14: -0.16952383 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6557 alpha
S( 2) --> V( 7) amplitude = 0.7528 alpha
Excited state 15: excitation energy (eV) = 21.6997
Total energy for state 15: -0.16952383 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6557 alpha
S( 2) --> V( 6) amplitude = 0.7528 alpha
Excited state 16: excitation energy (eV) = 22.8404
Total energy for state 16: -0.12760280 au
<S**2> : 0.9607
S( 1) --> V( 1) amplitude = -0.1552 alpha
S( 1) --> V( 5) amplitude = 0.8808 alpha
S( 2) --> V( 8) amplitude = -0.4194 alpha
Excited state 17: excitation energy (eV) = 25.7340
Total energy for state 17: -0.02126587 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9754 alpha
S( 2) --> V( 4) amplitude = 0.2028 alpha
Excited state 18: excitation energy (eV) = 25.7340
Total energy for state 18: -0.02126587 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9754 alpha
S( 2) --> V( 3) amplitude = 0.2028 alpha
Excited state 19: excitation energy (eV) = 28.5414
Total energy for state 19: 0.08190338 au
<S**2> : 0.9988
S( 1) --> V( 5) amplitude = 0.4076 alpha
S( 2) --> V( 8) amplitude = 0.8841 alpha
Excited state 20: excitation energy (eV) = 32.0350
Total energy for state 20: 0.21029192 au
<S**2> : 0.9949
S( 1) --> V( 2) amplitude = -0.1854 alpha
S( 1) --> V( 8) amplitude = -0.4159 alpha
S( 1) --> V( 10) amplitude = 0.2854 alpha
S( 2) --> V( 9) amplitude = 0.8316 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
System time 0.00s
Wall time 1.54s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6124 -0.3968
-- Virtual --
0.2227 0.2670 0.3968 0.3968 0.5338 0.6074 0.6074 0.9051
1.1192 1.1762 1.6068 1.7175 1.7175 1.9029 1.9029 1.9230
1.9230 1.9516 1.9516 2.1787 2.1787 2.2255 2.4794 2.6535
2.6535 3.0245 3.0739 3.5765 4.3841 4.3841 4.5056 4.5056
4.5777 4.8085 5.6956 5.6956 5.8483 5.8725 5.8725 6.0282
6.0282 6.0697 6.0697 6.2443 6.2443 6.8286 6.8286 7.8209
8.0686 8.0686 8.1437 8.1437 8.1943 8.1943 8.5670 8.5670
8.7027 9.2193 9.5799 9.6996 9.6996 9.7316 9.7316 9.8802
9.9091 10.1510 22.6021 23.4490
--------------------------------------------------------------
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 -2.5301 XY 0.0000 YY -2.5301
XZ 0.0000 YZ 0.0000 ZZ -3.7022
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 -2.9897 XXXY 0.0000 XXYY -0.9966
XYYY 0.0000 YYYY -2.9897 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.1262 XYZZ -0.0000 YYZZ -3.1262
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.6734
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:582021FriJan2216:42:582021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.55\\HF=-0.96697385\\@
Total job time: 4.21s(wall), 3.65s(cpu)
Fri Jan 22 16:42:58 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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