sfBSE/output/H2/SF-CIS/h2_sf_cis_4.00.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_4.00.inp
qchem h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/
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 16:46:12 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/qchem1776//
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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 4.00
$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 -2.0000000000
2 H 0.0000000000 0.0000000000 2.0000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.13229430 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) 4.000000
A cutoff of 1.0D-12 yielded 174 shell pairs
There are 2045 function pairs
Smallest overlap matrix eigenvalue = 1.80E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000009 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 0.0772447396 7.41e-04
2 24.6557129273 2.03e-01
3 24.5949124311 2.03e-01
4 24.5988652023 2.03e-01
5 24.5891873340 2.03e-01
6 24.5877349436 2.03e-01
7 24.5898506137 2.03e-01
8 24.5835569869 2.03e-01
9 24.5955404565 2.03e-01
10 24.6130881010 2.03e-01
11 24.6089294946 2.03e-01
12 24.6440534600 2.03e-01
13 24.6723391634 2.03e-01
14 24.7131231578 2.03e-01
15 24.7434969925 2.03e-01
16 24.7860910223 2.03e-01
17 -0.9792936992 2.26e-03
18 -0.9982073593 5.89e-04
19 -0.9998251085 6.88e-05
20 -0.9998642689 1.26e-05
21 -0.9998658793 1.68e-07
22 -0.9998658794 8.53e-09
23 -0.9998658794 1.17e-09
24 -0.9998658794 1.91e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 1.54s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998658794
Total energy in the final basis set = -0.9998658794
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 0.085832 0.008249
2 0 20 0.005734 0.000598
3 2 18 0.000181 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) = -0.0017
Total energy for state 1: -0.99992979 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6258 alpha
S( 1) --> V( 2) amplitude = 0.2901 alpha
S( 2) --> S( 1) amplitude = 0.6269 alpha
S( 2) --> V( 1) amplitude = -0.3393 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99986588 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6166 alpha
S( 1) --> V( 1) amplitude = -0.3348 alpha
S( 2) --> S( 2) amplitude = 0.6365 alpha
S( 2) --> V( 2) amplitude = 0.2939 alpha
Excited state 3: excitation energy (eV) = 11.0359
Total energy for state 3: -0.59430455 au
<S**2> : 0.3328
S( 1) --> S( 2) amplitude = -0.5671 alpha
S( 1) --> V( 2) amplitude = -0.1691 alpha
S( 2) --> S( 1) amplitude = 0.7716 alpha
S( 2) --> V( 1) amplitude = 0.2178 alpha
Excited state 4: excitation energy (eV) = 11.0489
Total energy for state 4: -0.59382740 au
<S**2> : 0.3189
S( 1) --> S( 1) amplitude = 0.7780 alpha
S( 1) --> V( 1) amplitude = 0.1976 alpha
S( 2) --> S( 2) amplitude = -0.5693 alpha
S( 2) --> V( 2) amplitude = -0.1559 alpha
Excited state 5: excitation energy (eV) = 12.8463
Total energy for state 5: -0.52777189 au
<S**2> : 0.9045
S( 1) --> V( 1) amplitude = 0.6178 alpha
S( 2) --> S( 2) amplitude = 0.5153 alpha
S( 2) --> V( 2) amplitude = -0.5518 alpha
Excited state 6: excitation energy (eV) = 12.8609
Total energy for state 6: -0.52723798 au
<S**2> : 0.8867
S( 1) --> S( 2) amplitude = 0.5312 alpha
S( 1) --> V( 2) amplitude = -0.5304 alpha
S( 2) --> V( 1) amplitude = 0.6256 alpha
Excited state 7: excitation energy (eV) = 16.1517
Total energy for state 7: -0.40630325 au
<S**2> : 0.9595
S( 1) --> V( 2) amplitude = -0.3110 alpha
S( 1) --> V( 8) amplitude = -0.6008 alpha
S( 2) --> V( 1) amplitude = -0.2781 alpha
S( 2) --> V( 3) amplitude = 0.6729 alpha
Excited state 8: excitation energy (eV) = 16.1718
Total energy for state 8: -0.40556475 au
<S**2> : 0.9567
S( 1) --> V( 1) amplitude = -0.2867 alpha
S( 1) --> V( 3) amplitude = 0.6598 alpha
S( 2) --> V( 2) amplitude = -0.3062 alpha
S( 2) --> V( 8) amplitude = -0.6129 alpha
Excited state 9: excitation energy (eV) = 16.3073
Total energy for state 9: -0.40058189 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6952 alpha
S( 2) --> V( 4) amplitude = 0.7135 alpha
Excited state 10: excitation energy (eV) = 16.3073
Total energy for state 10: -0.40058189 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6952 alpha
S( 2) --> V( 5) amplitude = 0.7135 alpha
Excited state 11: excitation energy (eV) = 16.3084
Total energy for state 11: -0.40054423 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6999 alpha
S( 2) --> V( 6) amplitude = 0.7088 alpha
Excited state 12: excitation energy (eV) = 16.3084
Total energy for state 12: -0.40054423 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6999 alpha
S( 2) --> V( 7) amplitude = 0.7088 alpha
Excited state 13: excitation energy (eV) = 20.0923
Total energy for state 13: -0.26148674 au
<S**2> : 0.8352
S( 1) --> V( 1) amplitude = 0.6012 alpha
S( 1) --> V( 3) amplitude = 0.2989 alpha
S( 2) --> V( 2) amplitude = 0.6795 alpha
S( 2) --> V( 8) amplitude = -0.2916 alpha
Excited state 14: excitation energy (eV) = 20.1210
Total energy for state 14: -0.26043443 au
<S**2> : 0.8365
S( 1) --> V( 2) amplitude = 0.6930 alpha
S( 1) --> V( 8) amplitude = -0.2840 alpha
S( 2) --> V( 1) amplitude = 0.5871 alpha
S( 2) --> V( 3) amplitude = 0.3030 alpha
Excited state 15: excitation energy (eV) = 24.7615
Total energy for state 15: -0.08989685 au
<S**2> : 0.9979
S( 1) --> V( 3) amplitude = 0.6727 alpha
S( 2) --> V( 8) amplitude = 0.7225 alpha
Excited state 16: excitation energy (eV) = 24.7700
Total energy for state 16: -0.08958608 au
<S**2> : 0.9978
S( 1) --> V( 8) amplitude = 0.7353 alpha
S( 2) --> V( 3) amplitude = 0.6583 alpha
Excited state 17: excitation energy (eV) = 24.8985
Total energy for state 17: -0.08486107 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7116 alpha
S( 2) --> V( 6) amplitude = -0.7026 alpha
Excited state 18: excitation energy (eV) = 24.8985
Total energy for state 18: -0.08486107 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7116 alpha
S( 2) --> V( 7) amplitude = -0.7026 alpha
Excited state 19: excitation energy (eV) = 24.8998
Total energy for state 19: -0.08481568 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7162 alpha
S( 2) --> V( 4) amplitude = -0.6979 alpha
Excited state 20: excitation energy (eV) = 24.8998
Total energy for state 20: -0.08481568 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7162 alpha
S( 2) --> V( 5) amplitude = -0.6979 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 0.69s
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System time 0.00s
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Wall time 0.93s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5025 -0.4974
-- Virtual --
0.2164 0.2661 0.4691 0.4772 0.4772 0.4795 0.4795 0.5035
1.1224 1.1276 1.8068 1.8237 1.8237 1.8275 1.8275 1.8609
2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682
2.0689 2.0697 3.0553 3.0584 4.4107 4.4289 4.4289 4.4328
4.4328 4.4665 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551
6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551
8.1209 8.1209 8.1209 8.1209 8.1209 8.1209 8.1209 8.1209
8.1213 8.1216 9.6337 9.6371 9.6933 9.6993 9.6993 9.7012
9.7012 9.7226 22.3862 22.4433
--------------------------------------------------------------
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 -2.6868 XY -0.0000 YY -2.6868
XZ -0.0000 YZ -0.0000 ZZ -2.6935
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 -3.3567 XXXY -0.0000 XXYY -1.1189
XYYY -0.0000 YYYY -3.3567 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -11.8699 XYZZ -0.0000 YYZZ -11.8699
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -67.8961
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:152021FriJan2216:46:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,4\\HF=-0.999865879\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 2.81s(wall), 2.34s(cpu)
Fri Jan 22 16:46:15 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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