sfBSE/output/H2/SF-CIS/h2_sf_cis_1.50.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_1.50.inp
qchem h2_1.50.inp_46325.0 /mnt/beegfs/tmpdir/qchem46325/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.50.inp_46325.0 /mnt/beegfs/tmpdir/qchem46325/
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 16:42:50 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/qchem46325//
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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 1.50
$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 -0.7500000000
2 H 0.0000000000 0.0000000000 0.7500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.35278481 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) 1.500000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 9.05E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000012 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 0.2786287653 9.37e-04
2 16.1043720902 1.26e-01
3 16.0909701336 1.27e-01
4 16.0909179931 1.27e-01
5 16.0900718701 1.27e-01
6 16.1003689780 1.27e-01
7 16.1073592066 1.27e-01
8 16.1389984614 1.27e-01
9 16.1283046214 1.27e-01
10 16.1024832043 1.26e-01
11 16.1226116443 1.27e-01
12 16.3077123426 1.29e-01
13 16.4452319642 1.31e-01
14 16.1457465558 1.27e-01
15 16.0954439380 1.27e-01
16 16.0794083476 1.27e-01
17 -0.7446246894 4.49e-03
18 -0.9375695607 1.58e-03
19 -0.9620743985 2.42e-04
20 -0.9626030281 3.14e-05
21 -0.9626108441 8.11e-06
22 -0.9626115479 1.67e-06
23 -0.9626115766 1.24e-07
24 -0.9626115767 8.61e-09
25 -0.9626115767 1.12e-09
26 -0.9626115767 1.86e-10 Convergence criterion met
---------------------------------------
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SCF time: CPU 2.34s wall 2.00s
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<S^2> = 2.000000000
SCF energy in the final basis set = -0.9626115767
Total energy in the final basis set = -0.9626115767
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 0.118382 0.008569
2 0 20 0.010004 0.001503
3 1 19 0.000449 0.000056
4 16 4 0.000010 0.000002
5 20 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -2.4667
Total energy for state 1: -1.05326017 au
<S**2> : 0.0069
S( 1) --> S( 2) amplitude = 0.2325 alpha
S( 1) --> V( 2) amplitude = 0.2078 alpha
S( 2) --> S( 1) amplitude = 0.8971 alpha
S( 2) --> V( 1) amplitude = -0.2945 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.96261158 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6523 alpha
S( 1) --> V( 1) amplitude = -0.2591 alpha
S( 2) --> S( 2) amplitude = 0.5796 alpha
S( 2) --> V( 2) amplitude = 0.3942 alpha
Excited state 3: excitation energy (eV) = 7.3764
Total energy for state 3: -0.69153391 au
<S**2> : 0.1706
S( 1) --> S( 1) amplitude = -0.6174 alpha
S( 1) --> V( 1) amplitude = 0.2150 alpha
S( 2) --> S( 2) amplitude = 0.7413 alpha
Excited state 4: excitation energy (eV) = 9.7955
Total energy for state 4: -0.60263195 au
<S**2> : 0.7566
S( 1) --> S( 2) amplitude = -0.3502 alpha
S( 1) --> V( 2) amplitude = -0.3274 alpha
S( 2) --> S( 1) amplitude = 0.4307 alpha
S( 2) --> V( 1) amplitude = 0.7478 alpha
Excited state 5: excitation energy (eV) = 11.1964
Total energy for state 5: -0.55115080 au
<S**2> : 0.3737
S( 1) --> S( 2) amplitude = 0.7719 alpha
S( 1) --> V( 2) amplitude = 0.2073 alpha
S( 2) --> V( 1) amplitude = 0.5252 alpha
S( 2) --> V( 5) amplitude = 0.2752 alpha
Excited state 6: excitation energy (eV) = 12.3190
Total energy for state 6: -0.50989674 au
<S**2> : 0.8983
S( 1) --> S( 1) amplitude = -0.3680 alpha
S( 1) --> V( 1) amplitude = -0.2831 alpha
S( 2) --> S( 2) amplitude = -0.3018 alpha
S( 2) --> V( 2) amplitude = 0.8173 alpha
Excited state 7: excitation energy (eV) = 13.0669
Total energy for state 7: -0.48241051 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.1865 alpha
S( 2) --> V( 4) amplitude = 0.9799 alpha
Excited state 8: excitation energy (eV) = 13.0669
Total energy for state 8: -0.48241051 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = -0.1865 alpha
S( 2) --> V( 3) amplitude = 0.9799 alpha
Excited state 9: excitation energy (eV) = 16.8790
Total energy for state 9: -0.34231999 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7403 alpha
S( 2) --> V( 7) amplitude = 0.6659 alpha
Excited state 10: excitation energy (eV) = 16.8790
Total energy for state 10: -0.34231999 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7403 alpha
S( 2) --> V( 6) amplitude = -0.6659 alpha
Excited state 11: excitation energy (eV) = 17.1164
Total energy for state 11: -0.33359723 au
<S**2> : 0.9792
S( 1) --> S( 1) amplitude = 0.2367 alpha
S( 1) --> V( 1) amplitude = 0.8727 alpha
S( 2) --> V( 2) amplitude = 0.3717 alpha
Excited state 12: excitation energy (eV) = 18.0613
Total energy for state 12: -0.29887163 au
<S**2> : 0.9499
S( 1) --> S( 2) amplitude = -0.3520 alpha
S( 2) --> V( 5) amplitude = 0.9114 alpha
Excited state 13: excitation energy (eV) = 19.3453
Total energy for state 13: -0.25168551 au
<S**2> : 0.9266
S( 1) --> S( 2) amplitude = -0.3211 alpha
S( 1) --> V( 2) amplitude = 0.8589 alpha
S( 2) --> V( 1) amplitude = 0.2558 alpha
S( 2) --> V( 5) amplitude = -0.2442 alpha
Excited state 14: excitation energy (eV) = 21.6469
Total energy for state 14: -0.16710224 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6675 alpha
S( 2) --> V( 7) amplitude = 0.7422 alpha
Excited state 15: excitation energy (eV) = 21.6469
Total energy for state 15: -0.16710224 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.6675 alpha
S( 2) --> V( 6) amplitude = 0.7422 alpha
Excited state 16: excitation energy (eV) = 23.2357
Total energy for state 16: -0.10871497 au
<S**2> : 0.9638
S( 1) --> V( 1) amplitude = -0.1516 alpha
S( 1) --> V( 5) amplitude = 0.8722 alpha
S( 2) --> V( 8) amplitude = 0.4406 alpha
Excited state 17: excitation energy (eV) = 26.0244
Total energy for state 17: -0.00623347 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9778 alpha
S( 2) --> V( 4) amplitude = -0.1903 alpha
Excited state 18: excitation energy (eV) = 26.0244
Total energy for state 18: -0.00623346 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9778 alpha
S( 2) --> V( 3) amplitude = 0.1903 alpha
Excited state 19: excitation energy (eV) = 28.6399
Total energy for state 19: 0.08988706 au
<S**2> : 0.9988
S( 1) --> V( 5) amplitude = -0.4293 alpha
S( 2) --> V( 8) amplitude = 0.8736 alpha
Excited state 20: excitation energy (eV) = 31.9095
Total energy for state 20: 0.21004069 au
<S**2> : 0.9946
S( 1) --> V( 2) amplitude = 0.1783 alpha
S( 1) --> V( 8) amplitude = 0.3189 alpha
S( 1) --> V( 10) amplitude = -0.2808 alpha
S( 2) --> V( 9) amplitude = 0.8770 alpha
---------------------------------------------------
SETman timing summary (seconds)
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CPU time 1.19s
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System time 0.00s
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Wall time 1.55s
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--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.6210 -0.3894
-- Virtual --
0.2203 0.2685 0.3952 0.3952 0.5429 0.6130 0.6130 0.9150
1.1158 1.1763 1.6171 1.7061 1.7061 1.9116 1.9116 1.9388
1.9388 1.9415 1.9415 2.1923 2.1923 2.2529 2.5314 2.6962
2.6962 3.0277 3.0748 3.6548 4.3900 4.3900 4.5063 4.5063
4.5309 4.8395 5.6616 5.6616 5.8298 5.8298 5.9060 6.0186
6.0186 6.0755 6.0755 6.2973 6.2973 6.9891 6.9891 8.0439
8.0664 8.0664 8.1727 8.1727 8.2004 8.2004 8.5865 8.5865
8.8053 9.2045 9.5640 9.6914 9.6914 9.7357 9.7357 9.8744
9.8938 10.2600 22.5602 23.5398
--------------------------------------------------------------
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 -2.5246 XY -0.0000 YY -2.5246
XZ 0.0000 YZ -0.0000 ZZ -3.7835
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 -2.9827 XXXY -0.0000 XXYY -0.9942
XYYY -0.0000 YYYY -2.9827 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.0698 XYZZ -0.0000 YYZZ -3.0698
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.3484
-----------------------------------------------------------------
Archival summary:
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1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:542021FriJan2216:42:542021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.5\\HF=-0.962611577\\@
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Total job time: 4.23s(wall), 3.65s(cpu)
Fri Jan 22 16:42:54 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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