sfBSE/output/H2/SF-CIS/h2_sf_cis_2.50.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.50.inp
qchem h2_2.50.inp_48161.0 /mnt/beegfs/tmpdir/qchem48161/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.50.inp_48161.0 /mnt/beegfs/tmpdir/qchem48161/
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 16:44:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48161//
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 2.50
$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 -1.2500000000
2 H 0.0000000000 0.0000000000 1.2500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.21167088 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) 2.500000
A cutoff of 1.0D-12 yielded 209 shell pairs
There are 2652 function pairs
Smallest overlap matrix eigenvalue = 1.72E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000033 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 0.1497438548 8.11e-04
2 25.2718559215 2.04e-01
3 25.2107110082 2.04e-01
4 25.2154485547 2.04e-01
5 25.2026489552 2.04e-01
6 25.2023475081 2.04e-01
7 25.2071223111 2.04e-01
8 25.2076932101 2.04e-01
9 25.1920206435 2.04e-01
10 25.2250248450 2.04e-01
11 25.2395324344 2.04e-01
12 25.2375059457 2.04e-01
13 25.2821090735 2.04e-01
14 25.2857149353 2.04e-01
15 25.3763915655 2.04e-01
16 25.3583105033 2.04e-01
17 -0.9733642557 2.72e-03
18 -0.9965189098 3.82e-04
19 -0.9972694797 5.80e-05
20 -0.9972932310 8.67e-06
21 -0.9972938025 9.62e-07
22 -0.9972938077 6.57e-08
23 -0.9972938077 1.60e-08
24 -0.9972938077 1.72e-09
25 -0.9972938077 1.20e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9972938077
Total energy in the final basis set = -0.9972938077
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 0.099874 0.008376
2 0 20 0.007317 0.000838
3 0 20 0.000322 0.000041
4 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) = -0.1806
Total energy for state 1: -1.00393056 au
<S**2> : 0.0006
S( 1) --> S( 2) amplitude = -0.5168 alpha
S( 1) --> V( 2) amplitude = 0.2888 alpha
S( 2) --> S( 1) amplitude = 0.7323 alpha
S( 2) --> V( 1) amplitude = 0.3046 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99729381 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6384 alpha
S( 1) --> V( 1) amplitude = 0.2818 alpha
S( 2) --> S( 2) amplitude = -0.6209 alpha
S( 2) --> V( 2) amplitude = 0.3288 alpha
Excited state 3: excitation energy (eV) = 9.3578
Total energy for state 3: -0.65340117 au
<S**2> : 0.1953
S( 1) --> S( 1) amplitude = 0.7098 alpha
S( 1) --> V( 3) amplitude = 0.1852 alpha
S( 2) --> S( 2) amplitude = 0.6698 alpha
Excited state 4: excitation energy (eV) = 9.5732
Total energy for state 4: -0.64548647 au
<S**2> : 0.2397
S( 1) --> S( 2) amplitude = 0.6874 alpha
S( 1) --> V( 2) amplitude = -0.2108 alpha
S( 2) --> S( 1) amplitude = 0.6499 alpha
S( 2) --> V( 3) amplitude = 0.2062 alpha
Excited state 5: excitation energy (eV) = 12.8060
Total energy for state 5: -0.52668323 au
<S**2> : 0.9995
S( 1) --> S( 1) amplitude = -0.2786 alpha
S( 1) --> V( 1) amplitude = 0.5648 alpha
S( 2) --> S( 2) amplitude = 0.3510 alpha
S( 2) --> V( 2) amplitude = 0.6707 alpha
Excited state 6: excitation energy (eV) = 12.8400
Total energy for state 6: -0.52543318 au
<S**2> : 0.9645
S( 1) --> S( 2) amplitude = 0.4283 alpha
S( 1) --> V( 2) amplitude = 0.4658 alpha
S( 2) --> S( 1) amplitude = -0.1943 alpha
S( 2) --> V( 1) amplitude = 0.7246 alpha
Excited state 7: excitation energy (eV) = 15.8747
Total energy for state 7: -0.41391024 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.5037 alpha
S( 2) --> V( 5) amplitude = 0.8599 alpha
Excited state 8: excitation energy (eV) = 15.8747
Total energy for state 8: -0.41391024 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5037 alpha
S( 2) --> V( 4) amplitude = 0.8599 alpha
Excited state 9: excitation energy (eV) = 16.2959
Total energy for state 9: -0.39842931 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7485 alpha
S( 2) --> V( 7) amplitude = -0.6574 alpha
Excited state 10: excitation energy (eV) = 16.2959
Total energy for state 10: -0.39842931 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7485 alpha
S( 2) --> V( 6) amplitude = 0.6574 alpha
Excited state 11: excitation energy (eV) = 16.3882
Total energy for state 11: -0.39503877 au
<S**2> : 0.9307
S( 1) --> S( 2) amplitude = -0.2458 alpha
S( 1) --> V( 8) amplitude = -0.2739 alpha
S( 2) --> V( 3) amplitude = 0.9242 alpha
Excited state 12: excitation energy (eV) = 17.3558
Total energy for state 12: -0.35948051 au
<S**2> : 0.9687
S( 1) --> V( 3) amplitude = 0.8942 alpha
S( 2) --> S( 2) amplitude = -0.2021 alpha
S( 2) --> V( 8) amplitude = -0.3364 alpha
Excited state 13: excitation energy (eV) = 18.3333
Total energy for state 13: -0.32355777 au
<S**2> : 0.8554
S( 1) --> V( 1) amplitude = 0.7523 alpha
S( 1) --> V( 3) amplitude = -0.1600 alpha
S( 2) --> V( 2) amplitude = -0.6259 alpha
Excited state 14: excitation energy (eV) = 18.4442
Total energy for state 14: -0.31948062 au
<S**2> : 0.8834
S( 1) --> V( 2) amplitude = 0.7888 alpha
S( 2) --> V( 1) amplitude = -0.5947 alpha
Excited state 15: excitation energy (eV) = 23.0454
Total energy for state 15: -0.15039096 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.6610 alpha
S( 2) --> V( 7) amplitude = 0.7498 alpha
Excited state 16: excitation energy (eV) = 23.0454
Total energy for state 16: -0.15039096 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6610 alpha
S( 2) --> V( 6) amplitude = 0.7498 alpha
Excited state 17: excitation energy (eV) = 23.5541
Total energy for state 17: -0.13169740 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8604 alpha
S( 2) --> V( 5) amplitude = 0.5078 alpha
Excited state 18: excitation energy (eV) = 23.5541
Total energy for state 18: -0.13169740 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8604 alpha
S( 2) --> V( 4) amplitude = -0.5078 alpha
Excited state 19: excitation energy (eV) = 26.1364
Total energy for state 19: -0.03679838 au
<S**2> : 0.9941
S( 1) --> V( 3) amplitude = 0.3493 alpha
S( 2) --> V( 8) amplitude = 0.9205 alpha
Excited state 20: excitation energy (eV) = 27.3843
Total energy for state 20: 0.00905901 au
<S**2> : 0.9944
S( 1) --> V( 8) amplitude = 0.9415 alpha
S( 2) --> V( 3) amplitude = 0.2740 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.02s
System time 0.00s
Wall time 1.37s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5276 -0.4734
-- Virtual --
0.2443 0.2585 0.4053 0.4376 0.4376 0.5221 0.5221 0.7165
1.0770 1.1729 1.7898 1.7898 1.8397 1.8502 1.8502 1.9011
2.0132 2.0429 2.0429 2.0651 2.0651 2.0719 2.0719 2.1284
2.1284 2.4633 3.0825 3.0903 4.4182 4.4182 4.4585 4.4585
4.5287 4.5443 6.0559 6.0559 6.0561 6.0561 6.0562 6.0562
6.0563 6.0563 6.0563 6.0563 6.0589 6.0589 6.0616 6.0901
8.0643 8.0996 8.0996 8.1206 8.1206 8.1250 8.1250 8.1542
8.1542 8.3412 9.6453 9.6562 9.6969 9.6969 9.7151 9.7151
9.7427 9.7833 22.5299 22.6415
--------------------------------------------------------------
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 -2.6521 XY -0.0000 YY -2.6521
XZ -0.0000 YZ 0.0000 ZZ -2.8915
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 -3.2643 XXXY -0.0000 XXYY -1.0881
XYYY -0.0000 YYYY -3.2643 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -5.3671 XYZZ 0.0000 YYZZ -5.3671
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -29.3902
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:242021FriJan2216:44:242021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.5\\HF=-0.997293808\\@
Total job time: 3.99s(wall), 3.37s(cpu)
Fri Jan 22 16:44:24 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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