sfBSE/output/H2/SF-CIS/h2_sf_cis_3.45.log

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2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_3.45.inp
qchem h2_3.45.inp_892.0 /mnt/beegfs/tmpdir/qchem892/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.45.inp_892.0 /mnt/beegfs/tmpdir/qchem892/
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 16:45:34 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/qchem892//
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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 3.45
$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 -1.7250000000
2 H 0.0000000000 0.0000000000 1.7250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.15338470 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) 3.450000
A cutoff of 1.0D-12 yielded 195 shell pairs
There are 2353 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.0965077990 7.60e-04
2 24.7710042879 2.03e-01
3 24.7108737550 2.03e-01
4 24.7150215045 2.03e-01
5 24.7045828809 2.03e-01
6 24.7033911967 2.03e-01
7 24.7087057687 2.03e-01
8 24.7035520825 2.03e-01
9 24.7053112243 2.03e-01
10 24.7909604791 2.03e-01
11 24.8836328660 2.03e-01
12 24.9231845897 2.03e-01
13 24.9729841032 2.03e-01
14 24.9837771312 2.03e-01
15 25.0158147118 2.03e-01
16 25.0285974521 2.03e-01
17 -0.9814090340 2.30e-03
18 -0.9989967005 4.23e-04
19 -0.9997227240 5.67e-05
20 -0.9997386129 8.01e-06
21 -0.9997392096 1.48e-07
22 -0.9997392098 2.10e-08
23 -0.9997392098 2.89e-09
24 -0.9997392098 5.57e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.84s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997392098
Total energy in the final basis set = -0.9997392098
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
Q-Chem warning in module 0, line 198:
OriOrb: Failure to resolve orbital degeneracies.
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 0.089457 0.008246
2 0 20 0.005946 0.000599
3 2 18 0.000215 0.000023
4 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) = -0.0101
Total energy for state 1: -1.00011047 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6099 alpha
S( 1) --> V( 2) amplitude = -0.2893 alpha
S( 2) --> S( 1) amplitude = 0.6466 alpha
S( 2) --> V( 1) amplitude = 0.3329 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99973921 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6227 alpha
S( 1) --> V( 1) amplitude = 0.3235 alpha
S( 2) --> S( 2) amplitude = 0.6349 alpha
S( 2) --> V( 2) amplitude = -0.2979 alpha
Excited state 3: excitation energy (eV) = 10.4853
Total energy for state 3: -0.61441297 au
<S**2> : 0.3098
S( 1) --> S( 2) amplitude = -0.5983 alpha
S( 1) --> V( 2) amplitude = 0.1576 alpha
S( 2) --> S( 1) amplitude = 0.7489 alpha
S( 2) --> V( 1) amplitude = -0.2087 alpha
Excited state 4: excitation energy (eV) = 10.4959
Total energy for state 4: -0.61402068 au
<S**2> : 0.2863
S( 1) --> S( 1) amplitude = 0.7635 alpha
S( 1) --> V( 1) amplitude = -0.1668 alpha
S( 2) --> S( 2) amplitude = -0.5987 alpha
Excited state 5: excitation energy (eV) = 12.9475
Total energy for state 5: -0.52392585 au
<S**2> : 0.9496
S( 1) --> S( 1) amplitude = 0.1501 alpha
S( 1) --> V( 1) amplitude = -0.5936 alpha
S( 2) --> S( 2) amplitude = 0.4722 alpha
S( 2) --> V( 2) amplitude = 0.5965 alpha
Excited state 6: excitation energy (eV) = 12.9970
Total energy for state 6: -0.52210731 au
<S**2> : 0.9177
S( 1) --> S( 2) amplitude = -0.5062 alpha
S( 1) --> V( 2) amplitude = -0.5469 alpha
S( 2) --> V( 1) amplitude = 0.6196 alpha
Excited state 7: excitation energy (eV) = 15.9978
Total energy for state 7: -0.41183075 au
<S**2> : 0.9193
S( 1) --> V( 2) amplitude = 0.3316 alpha
S( 1) --> V( 8) amplitude = 0.4844 alpha
S( 2) --> V( 1) amplitude = 0.3708 alpha
S( 2) --> V( 3) amplitude = 0.7051 alpha
Excited state 8: excitation energy (eV) = 16.1204
Total energy for state 8: -0.40732692 au
<S**2> : 0.9113
S( 1) --> V( 1) amplitude = 0.3988 alpha
S( 1) --> V( 3) amplitude = 0.6757 alpha
S( 2) --> V( 2) amplitude = 0.3200 alpha
S( 2) --> V( 8) amplitude = 0.5086 alpha
Excited state 9: excitation energy (eV) = 16.2937
Total energy for state 9: -0.40095593 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6732 alpha
S( 2) --> V( 4) amplitude = 0.7343 alpha
Excited state 10: excitation energy (eV) = 16.2937
Total energy for state 10: -0.40095593 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6732 alpha
S( 2) --> V( 5) amplitude = 0.7343 alpha
Excited state 11: excitation energy (eV) = 16.3076
Total energy for state 11: -0.40044634 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7023 alpha
S( 2) --> V( 6) amplitude = 0.7065 alpha
Excited state 12: excitation energy (eV) = 16.3076
Total energy for state 12: -0.40044634 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7023 alpha
S( 2) --> V( 7) amplitude = 0.7065 alpha
Excited state 13: excitation energy (eV) = 19.9023
Total energy for state 13: -0.26834269 au
<S**2> : 0.8715
S( 1) --> V( 1) amplitude = 0.5686 alpha
S( 1) --> V( 3) amplitude = -0.4404 alpha
S( 2) --> V( 2) amplitude = 0.6455 alpha
S( 2) --> V( 8) amplitude = -0.2487 alpha
Excited state 14: excitation energy (eV) = 19.9222
Total energy for state 14: -0.26761025 au
<S**2> : 0.8725
S( 1) --> V( 2) amplitude = 0.6805 alpha
S( 1) --> V( 8) amplitude = -0.2193 alpha
S( 2) --> V( 1) amplitude = 0.5392 alpha
S( 2) --> V( 3) amplitude = -0.4402 alpha
Excited state 15: excitation energy (eV) = 24.3658
Total energy for state 15: -0.10431264 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7094 alpha
S( 2) --> V( 6) amplitude = -0.7047 alpha
Excited state 16: excitation energy (eV) = 24.3658
Total energy for state 16: -0.10431264 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7094 alpha
S( 2) --> V( 7) amplitude = -0.7047 alpha
Excited state 17: excitation energy (eV) = 24.3825
Total energy for state 17: -0.10369793 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7367 alpha
S( 2) --> V( 4) amplitude = -0.6762 alpha
Excited state 18: excitation energy (eV) = 24.3825
Total energy for state 18: -0.10369793 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7367 alpha
S( 2) --> V( 5) amplitude = -0.6762 alpha
Excited state 19: excitation energy (eV) = 24.6151
Total energy for state 19: -0.09515264 au
<S**2> : 0.9943
S( 1) --> V( 3) amplitude = -0.5581 alpha
S( 2) --> V( 8) amplitude = 0.8148 alpha
Excited state 20: excitation energy (eV) = 24.7492
Total energy for state 20: -0.09022398 au
<S**2> : 0.9936
S( 1) --> V( 8) amplitude = 0.8374 alpha
S( 2) --> V( 3) amplitude = -0.5224 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.83s
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System time 0.00s
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Wall time 1.41s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5063 -0.4937
-- Virtual --
0.2258 0.2624 0.4368 0.4720 0.4720 0.4847 0.4847 0.5590
1.1274 1.1292 1.7596 1.8155 1.8155 1.8359 1.8359 1.9295
2.0680 2.0680 2.0682 2.0682 2.0683 2.0683 2.0685 2.0685
2.0701 2.0854 3.0430 3.0735 4.3724 4.4209 4.4209 4.4413
4.4413 4.5431 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552
6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553 6.0554
8.1210 8.1210 8.1211 8.1211 8.1211 8.1211 8.1212 8.1212
8.1217 8.1253 9.6313 9.6498 9.6732 9.6955 9.6955 9.7056
9.7056 9.7555 22.2802 22.5879
--------------------------------------------------------------
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 -2.6843 XY -0.0000 YY -2.6843
XZ 0.0000 YZ 0.0000 ZZ -2.7151
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 -3.3503 XXXY -0.0000 XXYY -1.1168
XYYY -0.0000 YYYY -3.3503 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -9.1224 XYZZ -0.0000 YYZZ -9.1224
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -51.4936
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:382021FriJan2216:45:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.45\\HF=-0.99973921\\@
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Total job time: 3.94s(wall), 2.78s(cpu)
Fri Jan 22 16:45:38 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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