sfBSE/output/H2/SF-CIS/h2_sf_cis_2.30.log

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2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.30.inp
qchem h2_2.30.inp_47814.0 /mnt/beegfs/tmpdir/qchem47814/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.30.inp_47814.0 /mnt/beegfs/tmpdir/qchem47814/
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 16:44:01 2021
2021-01-21 18:12:22 +01:00
Host:
0
2021-01-22 16:55:53 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem47814//
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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 2.30
$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 -1.1500000000
2 H 0.0000000000 0.0000000000 1.1500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.23007705 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) 2.300000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.71E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000028 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 0.1665552084 8.28e-04
2 25.4076088408 2.03e-01
3 25.3470972570 2.03e-01
4 25.3515485476 2.03e-01
5 25.3393500770 2.03e-01
6 25.3393162711 2.03e-01
7 25.3445209570 2.03e-01
8 25.3441219040 2.03e-01
9 25.3253474312 2.03e-01
10 25.3325659707 2.03e-01
11 25.3477412185 2.03e-01
12 25.3374955460 2.03e-01
13 25.3597477252 2.03e-01
14 25.3441741305 2.03e-01
15 25.3455189718 2.03e-01
16 25.3500193137 2.03e-01
17 -0.9810944453 2.42e-03
18 -0.9941001572 4.44e-04
19 -0.9952546754 1.06e-04
20 -0.9953378048 6.69e-06
21 -0.9953381988 1.11e-06
22 -0.9953382088 7.45e-08
23 -0.9953382089 1.73e-08
24 -0.9953382089 5.11e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.16s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9953382089
Total energy in the final basis set = -0.9953382089
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 0.104452 0.008404
2 0 20 0.007993 0.001019
3 0 20 0.000354 0.000044
4 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.3199
Total energy for state 1: -1.00709295 au
<S**2> : 0.0011
S( 1) --> S( 2) amplitude = -0.4764 alpha
S( 1) --> V( 2) amplitude = 0.2839 alpha
S( 2) --> S( 1) amplitude = 0.7625 alpha
S( 2) --> V( 1) amplitude = 0.3021 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99533821 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6416 alpha
S( 1) --> V( 1) amplitude = 0.2753 alpha
S( 2) --> S( 2) amplitude = -0.6148 alpha
S( 2) --> V( 2) amplitude = 0.3399 alpha
Excited state 3: excitation energy (eV) = 9.0679
Total energy for state 3: -0.66209813 au
<S**2> : 0.1788
S( 1) --> S( 1) amplitude = 0.6943 alpha
S( 1) --> V( 5) amplitude = -0.1771 alpha
S( 2) --> S( 2) amplitude = 0.6851 alpha
Excited state 4: excitation energy (eV) = 9.4642
Total energy for state 4: -0.64753417 au
<S**2> : 0.2281
S( 1) --> S( 2) amplitude = 0.7080 alpha
S( 1) --> V( 2) amplitude = -0.2411 alpha
S( 2) --> S( 1) amplitude = 0.6135 alpha
S( 2) --> V( 5) amplitude = -0.2094 alpha
Excited state 5: excitation energy (eV) = 12.6683
Total energy for state 5: -0.52978653 au
<S**2> : 0.9606
S( 1) --> S( 2) amplitude = 0.4188 alpha
S( 1) --> V( 2) amplitude = 0.4011 alpha
S( 2) --> S( 1) amplitude = -0.1997 alpha
S( 2) --> V( 1) amplitude = 0.7654 alpha
Excited state 6: excitation energy (eV) = 12.7452
Total energy for state 6: -0.52695996 au
<S**2> : 0.9942
S( 1) --> S( 1) amplitude = -0.3047 alpha
S( 1) --> V( 1) amplitude = 0.5432 alpha
S( 2) --> S( 2) amplitude = 0.3332 alpha
S( 2) --> V( 2) amplitude = 0.6864 alpha
Excited state 7: excitation energy (eV) = 15.5876
Total energy for state 7: -0.42250445 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.4385 alpha
S( 2) --> V( 4) amplitude = 0.8951 alpha
Excited state 8: excitation energy (eV) = 15.5876
Total energy for state 8: -0.42250445 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.4385 alpha
S( 2) --> V( 3) amplitude = 0.8951 alpha
Excited state 9: excitation energy (eV) = 16.3113
Total energy for state 9: -0.39590803 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7627 alpha
S( 2) --> V( 7) amplitude = 0.6409 alpha
Excited state 10: excitation energy (eV) = 16.3113
Total energy for state 10: -0.39590803 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7627 alpha
S( 2) --> V( 6) amplitude = 0.6409 alpha
Excited state 11: excitation energy (eV) = 16.6975
Total energy for state 11: -0.38171629 au
<S**2> : 0.9468
S( 1) --> S( 2) amplitude = 0.2731 alpha
S( 1) --> V( 8) amplitude = 0.2321 alpha
S( 2) --> V( 5) amplitude = 0.9219 alpha
Excited state 12: excitation energy (eV) = 17.6268
Total energy for state 12: -0.34756391 au
<S**2> : 0.9913
S( 1) --> V( 1) amplitude = 0.5994 alpha
S( 1) --> V( 5) amplitude = -0.5828 alpha
S( 2) --> S( 2) amplitude = -0.1808 alpha
S( 2) --> V( 2) amplitude = -0.4671 alpha
S( 2) --> V( 8) amplitude = -0.1794 alpha
Excited state 13: excitation energy (eV) = 18.2798
Total energy for state 13: -0.32356615 au
<S**2> : 0.8809
S( 1) --> V( 2) amplitude = 0.8091 alpha
S( 2) --> V( 1) amplitude = -0.5416 alpha
Excited state 14: excitation energy (eV) = 18.4722
Total energy for state 14: -0.31649660 au
<S**2> : 0.8530
S( 1) --> V( 1) amplitude = 0.4985 alpha
S( 1) --> V( 5) amplitude = 0.7053 alpha
S( 2) --> V( 2) amplitude = -0.3954 alpha
S( 2) --> V( 8) amplitude = 0.2910 alpha
Excited state 15: excitation energy (eV) = 22.7260
Total energy for state 15: -0.16017422 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6445 alpha
S( 2) --> V( 7) amplitude = 0.7637 alpha
Excited state 16: excitation energy (eV) = 22.7260
Total energy for state 16: -0.16017422 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.6445 alpha
S( 2) --> V( 6) amplitude = 0.7637 alpha
Excited state 17: excitation energy (eV) = 23.5948
Total energy for state 17: -0.12824544 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8950 alpha
S( 2) --> V( 4) amplitude = -0.4427 alpha
Excited state 18: excitation energy (eV) = 23.5948
Total energy for state 18: -0.12824544 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8950 alpha
S( 2) --> V( 3) amplitude = -0.4427 alpha
Excited state 19: excitation energy (eV) = 26.6977
Total energy for state 19: -0.01421526 au
<S**2> : 0.9956
S( 1) --> V( 5) amplitude = -0.3320 alpha
S( 2) --> V( 8) amplitude = 0.9230 alpha
Excited state 20: excitation energy (eV) = 28.4034
Total energy for state 20: 0.04846601 au
<S**2> : 0.9957
S( 1) --> V( 8) amplitude = 0.9425 alpha
S( 2) --> V( 5) amplitude = -0.2367 alpha
S( 2) --> V( 9) amplitude = 0.1751 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.03s
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System time 0.00s
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Wall time 1.70s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5373 -0.4643
-- Virtual --
0.2440 0.2582 0.4224 0.4277 0.4277 0.5358 0.5358 0.7558
1.0877 1.1741 1.7921 1.7921 1.8456 1.8456 1.8865 1.8867
1.9836 2.0101 2.0101 2.0595 2.0595 2.0772 2.0772 2.1865
2.1865 2.6167 3.0894 3.0927 4.3993 4.4185 4.4185 4.4650
4.4650 4.6649 6.0445 6.0519 6.0519 6.0553 6.0553 6.0565
6.0565 6.0565 6.0565 6.0569 6.0569 6.0672 6.0672 6.1189
8.0314 8.0742 8.0742 8.1175 8.1175 8.1293 8.1293 8.1942
8.1942 8.5050 9.6458 9.6630 9.6630 9.6939 9.6939 9.7221
9.7221 9.8688 22.3252 22.8569
--------------------------------------------------------------
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 -2.6341 XY 0.0000 YY -2.6341
XZ -0.0000 YZ 0.0000 ZZ -2.9834
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 -3.2183 XXXY 0.0000 XXYY -1.0728
XYYY 0.0000 YYYY -3.2183 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -4.7495 XYZZ 0.0000 YYZZ -4.7495
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.8462
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:062021FriJan2216:44:062021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.3\\HF=-0.995338209\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 4.71s(wall), 3.32s(cpu)
Fri Jan 22 16:44:06 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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