sfBSE/output/H2/SF-CIS/h2_sf_cis_2.00.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.00.inp
qchem h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/
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 16:43:33 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem47111//
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 2.00
$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 -1.0000000000
2 H 0.0000000000 0.0000000000 1.0000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.26458861 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) 2.000000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.50E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000021 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 0.1980763779 8.58e-04
2 24.8862635472 2.04e-01
3 24.8234800714 2.04e-01
4 24.8253249244 2.04e-01
5 24.8195954083 2.04e-01
6 24.8197609751 2.04e-01
7 24.8203261618 2.04e-01
8 24.8202573104 2.04e-01
9 24.8138256834 2.04e-01
10 24.8104268289 2.04e-01
11 24.8221240229 2.04e-01
12 24.8030626393 2.04e-01
13 24.8095241622 2.04e-01
14 24.8095025913 2.04e-01
15 24.8128354161 2.04e-01
16 24.8140251672 2.04e-01
17 -0.9675481494 2.35e-03
18 -0.9883052368 4.86e-04
19 -0.9895702388 6.38e-05
20 -0.9895953674 6.76e-06
21 -0.9895957669 1.49e-06
22 -0.9895957859 1.10e-07
23 -0.9895957860 2.01e-08
24 -0.9895957860 4.34e-09
25 -0.9895957860 2.02e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9895957860
Total energy in the final basis set = -0.9895957860
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 0.109403 0.008445
2 0 20 0.009378 0.001765
3 0 20 0.000383 0.000041
4 16 4 0.000006 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) = -0.7264
Total energy for state 1: -1.01628871 au
<S**2> : 0.0025
S( 1) --> S( 2) amplitude = -0.3972 alpha
S( 1) --> V( 2) amplitude = -0.2677 alpha
S( 2) --> S( 1) amplitude = 0.8138 alpha
S( 2) --> V( 1) amplitude = -0.3017 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.98959579 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6455 alpha
S( 1) --> V( 1) amplitude = -0.2691 alpha
S( 2) --> S( 2) amplitude = -0.6030 alpha
S( 2) --> V( 2) amplitude = -0.3597 alpha
Excited state 3: excitation energy (eV) = 8.5670
Total energy for state 3: -0.67476326 au
<S**2> : 0.1631
S( 1) --> S( 1) amplitude = 0.6674 alpha
S( 1) --> V( 5) amplitude = 0.1587 alpha
S( 2) --> S( 2) amplitude = 0.7073 alpha
Excited state 4: excitation energy (eV) = 9.4707
Total energy for state 4: -0.64155471 au
<S**2> : 0.2268
S( 1) --> S( 2) amplitude = 0.7277 alpha
S( 1) --> V( 2) amplitude = 0.3009 alpha
S( 2) --> S( 1) amplitude = 0.5469 alpha
S( 2) --> V( 1) amplitude = 0.1709 alpha
S( 2) --> V( 5) amplitude = 0.2091 alpha
Excited state 5: excitation energy (eV) = 12.1952
Total energy for state 5: -0.54142920 au
<S**2> : 0.9371
S( 1) --> S( 2) amplitude = -0.4199 alpha
S( 1) --> V( 2) amplitude = 0.2669 alpha
S( 2) --> S( 1) amplitude = 0.1928 alpha
S( 2) --> V( 1) amplitude = 0.8219 alpha
Excited state 6: excitation energy (eV) = 12.6376
Total energy for state 6: -0.52517339 au
<S**2> : 0.9737
S( 1) --> S( 1) amplitude = 0.3412 alpha
S( 1) --> V( 1) amplitude = 0.4854 alpha
S( 2) --> S( 2) amplitude = -0.3137 alpha
S( 2) --> V( 2) amplitude = 0.7214 alpha
Excited state 7: excitation energy (eV) = 14.9319
Total energy for state 7: -0.44085819 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.3346 alpha
S( 2) --> V( 4) amplitude = 0.9393 alpha
Excited state 8: excitation energy (eV) = 14.9319
Total energy for state 8: -0.44085819 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.3346 alpha
S( 2) --> V( 3) amplitude = 0.9393 alpha
Excited state 9: excitation energy (eV) = 16.4044
Total energy for state 9: -0.38674438 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7776 alpha
S( 2) --> V( 7) amplitude = 0.6227 alpha
Excited state 10: excitation energy (eV) = 16.4044
Total energy for state 10: -0.38674438 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7776 alpha
S( 2) --> V( 6) amplitude = -0.6227 alpha
Excited state 11: excitation energy (eV) = 17.1697
Total energy for state 11: -0.35862192 au
<S**2> : 0.9689
S( 1) --> S( 2) amplitude = -0.3268 alpha
S( 1) --> V( 2) amplitude = 0.2463 alpha
S( 1) --> V( 8) amplitude = 0.1675 alpha
S( 2) --> V( 5) amplitude = 0.8869 alpha
Excited state 12: excitation energy (eV) = 17.3105
Total energy for state 12: -0.35344551 au
<S**2> : 0.9592
S( 1) --> V( 1) amplitude = 0.7753 alpha
S( 1) --> V( 5) amplitude = -0.2580 alpha
S( 2) --> V( 2) amplitude = -0.5321 alpha
Excited state 13: excitation energy (eV) = 18.3073
Total energy for state 13: -0.31681583 au
<S**2> : 0.8805
S( 1) --> S( 2) amplitude = -0.1696 alpha
S( 1) --> V( 2) amplitude = 0.8163 alpha
S( 2) --> V( 1) amplitude = -0.4307 alpha
S( 2) --> V( 5) amplitude = -0.3042 alpha
Excited state 14: excitation energy (eV) = 19.7945
Total energy for state 14: -0.26216192 au
<S**2> : 0.9191
S( 1) --> V( 1) amplitude = 0.2352 alpha
S( 1) --> V( 5) amplitude = 0.8818 alpha
S( 2) --> V( 2) amplitude = -0.1698 alpha
S( 2) --> V( 8) amplitude = 0.3367 alpha
Excited state 15: excitation energy (eV) = 22.2769
Total energy for state 15: -0.17093453 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6259 alpha
S( 2) --> V( 7) amplitude = 0.7785 alpha
Excited state 16: excitation energy (eV) = 22.2769
Total energy for state 16: -0.17093453 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6259 alpha
S( 2) --> V( 6) amplitude = 0.7785 alpha
Excited state 17: excitation energy (eV) = 24.0159
Total energy for state 17: -0.10702899 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9382 alpha
S( 2) --> V( 4) amplitude = -0.3388 alpha
Excited state 18: excitation energy (eV) = 24.0159
Total energy for state 18: -0.10702899 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9382 alpha
S( 2) --> V( 3) amplitude = 0.3388 alpha
Excited state 19: excitation energy (eV) = 27.5093
Total energy for state 19: 0.02135125 au
<S**2> : 0.9975
S( 1) --> V( 5) amplitude = -0.3276 alpha
S( 2) --> V( 8) amplitude = 0.9204 alpha
Excited state 20: excitation energy (eV) = 30.1306
Total energy for state 20: 0.11768285 au
<S**2> : 0.9970
S( 1) --> V( 8) amplitude = 0.9264 alpha
S( 2) --> V( 5) amplitude = -0.1833 alpha
S( 2) --> V( 9) amplitude = 0.2651 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.19s
System time 0.00s
Wall time 2.18s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5581 -0.4451
-- Virtual --
0.2386 0.2594 0.4139 0.4139 0.4576 0.5609 0.5609 0.8146
1.1143 1.1767 1.6252 1.8069 1.8069 1.8537 1.8537 1.9119
1.9119 1.9949 2.0373 2.0373 2.0974 2.0974 2.1453 2.3266
2.3266 2.9107 3.0389 3.1017 4.3293 4.3932 4.3932 4.4944
4.4944 4.7617 5.9985 5.9985 6.0245 6.0443 6.0443 6.0555
6.0555 6.0568 6.0568 6.0661 6.0661 6.1314 6.1314 6.3425
8.0285 8.0285 8.1038 8.1038 8.1306 8.1446 8.1446 8.3080
8.3080 8.8427 9.6069 9.6747 9.6814 9.6814 9.7382 9.7382
9.7829 9.9491 22.3062 23.0842
--------------------------------------------------------------
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 -2.5968 XY -0.0000 YY -2.5968
XZ -0.0000 YZ -0.0000 ZZ -3.1856
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 -3.1277 XXXY -0.0000 XXYY -1.0426
XYYY -0.0000 YYYY -3.1277 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -3.9545 XYZZ -0.0000 YYZZ -3.9545
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -21.3398
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:382021FriJan2216:43:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2\\HF=-0.989595786\\@
Total job time: 4.80s(wall), 3.56s(cpu)
Fri Jan 22 16:43:38 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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