sfBSE/output/H2/SF-CIS/h2_sf_cis_2.85.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.85.inp
qchem h2_2.85.inp_48668.0 /mnt/beegfs/tmpdir/qchem48668/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.85.inp_48668.0 /mnt/beegfs/tmpdir/qchem48668/
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 16:44:48 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem48668//
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 2.85
$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 -1.4250000000
2 H 0.0000000000 0.0000000000 1.4250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.18567621 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) 2.850000
A cutoff of 1.0D-12 yielded 202 shell pairs
There are 2589 function pairs
Smallest overlap matrix eigenvalue = 1.75E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000004 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 0.1260014716 7.88e-04
2 24.8129483361 2.04e-01
3 24.7522668660 2.04e-01
4 24.7564111641 2.04e-01
5 24.7458070734 2.04e-01
6 24.7452362420 2.04e-01
7 24.7489698364 2.04e-01
8 24.7446114418 2.04e-01
9 24.7373629126 2.04e-01
10 24.7717980886 2.04e-01
11 24.7779354950 2.04e-01
12 24.7838495500 2.04e-01
13 24.8522918121 2.03e-01
14 24.8964854448 2.03e-01
15 24.9641933007 2.03e-01
16 25.0534987866 2.03e-01
17 -0.9619751050 2.72e-03
18 -0.9943050184 8.56e-04
19 -0.9988668415 9.17e-05
20 -0.9989467786 1.16e-05
21 -0.9989480075 1.97e-07
22 -0.9989480076 4.27e-08
23 -0.9989480077 6.94e-09
24 -0.9989480077 5.55e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.04s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9989480077
Total energy in the final basis set = -0.9989480077
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 0.094251 0.008319
2 0 20 0.006547 0.000650
3 2 18 0.000278 0.000033
4 20 0 0.000004 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0642
Total energy for state 1: -1.00130584 au
<S**2> : 0.0002
S( 1) --> S( 2) amplitude = 0.5665 alpha
S( 1) --> V( 2) amplitude = 0.2911 alpha
S( 2) --> S( 1) amplitude = 0.6907 alpha
S( 2) --> V( 1) amplitude = -0.3179 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99894801 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6326 alpha
S( 1) --> V( 1) amplitude = -0.3007 alpha
S( 2) --> S( 2) amplitude = 0.6287 alpha
S( 2) --> V( 2) amplitude = 0.3134 alpha
Excited state 3: excitation energy (eV) = 9.8121
Total energy for state 3: -0.63836076 au
<S**2> : 0.2298
S( 1) --> S( 1) amplitude = 0.7334 alpha
S( 1) --> V( 3) amplitude = 0.1815 alpha
S( 2) --> S( 2) amplitude = -0.6425 alpha
Excited state 4: excitation energy (eV) = 9.8712
Total energy for state 4: -0.63618646 au
<S**2> : 0.2663
S( 1) --> S( 2) amplitude = -0.6508 alpha
S( 1) --> V( 2) amplitude = -0.1753 alpha
S( 2) --> S( 1) amplitude = 0.6981 alpha
S( 2) --> V( 3) amplitude = 0.1817 alpha
Excited state 5: excitation energy (eV) = 12.9112
Total energy for state 5: -0.52447034 au
<S**2> : 0.9951
S( 1) --> S( 1) amplitude = -0.2295 alpha
S( 1) --> V( 1) amplitude = -0.5797 alpha
S( 2) --> S( 2) amplitude = -0.3930 alpha
S( 2) --> V( 2) amplitude = 0.6505 alpha
Excited state 6: excitation energy (eV) = 13.0084
Total energy for state 6: -0.52089897 au
<S**2> : 0.9576
S( 1) --> S( 2) amplitude = 0.4557 alpha
S( 1) --> V( 2) amplitude = -0.5354 alpha
S( 2) --> S( 1) amplitude = 0.1726 alpha
S( 2) --> V( 1) amplitude = 0.6612 alpha
Excited state 7: excitation energy (eV) = 16.0029
Total energy for state 7: -0.41085189 au
<S**2> : 0.9110
S( 1) --> S( 2) amplitude = 0.1967 alpha
S( 1) --> V( 8) amplitude = -0.3481 alpha
S( 2) --> V( 1) amplitude = 0.1639 alpha
S( 2) --> V( 3) amplitude = 0.8858 alpha
Excited state 8: excitation energy (eV) = 16.1585
Total energy for state 8: -0.40513286 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5943 alpha
S( 2) --> V( 4) amplitude = 0.7996 alpha
Excited state 9: excitation energy (eV) = 16.1585
Total energy for state 9: -0.40513286 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5943 alpha
S( 2) --> V( 5) amplitude = 0.7996 alpha
Excited state 10: excitation energy (eV) = 16.3000
Total energy for state 10: -0.39993252 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7245 alpha
S( 2) --> V( 6) amplitude = 0.6837 alpha
Excited state 11: excitation energy (eV) = 16.3000
Total energy for state 11: -0.39993252 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7245 alpha
S( 2) --> V( 7) amplitude = 0.6837 alpha
Excited state 12: excitation energy (eV) = 16.5514
Total energy for state 12: -0.39069698 au
<S**2> : 0.9116
S( 1) --> V( 1) amplitude = 0.1912 alpha
S( 1) --> V( 3) amplitude = 0.8622 alpha
S( 2) --> S( 2) amplitude = 0.1821 alpha
S( 2) --> V( 8) amplitude = -0.3983 alpha
Excited state 13: excitation energy (eV) = 18.9280
Total energy for state 13: -0.30335714 au
<S**2> : 0.8841
S( 1) --> V( 1) amplitude = 0.7178 alpha
S( 1) --> V( 3) amplitude = -0.2224 alpha
S( 2) --> V( 2) amplitude = 0.6538 alpha
Excited state 14: excitation energy (eV) = 18.9659
Total energy for state 14: -0.30196318 au
<S**2> : 0.8855
S( 1) --> V( 2) amplitude = 0.7439 alpha
S( 2) --> V( 1) amplitude = 0.6281 alpha
S( 2) --> V( 3) amplitude = -0.2055 alpha
Excited state 15: excitation energy (eV) = 23.5890
Total energy for state 15: -0.13206945 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6870 alpha
S( 2) --> V( 6) amplitude = 0.7263 alpha
Excited state 16: excitation energy (eV) = 23.5890
Total energy for state 16: -0.13206945 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6870 alpha
S( 2) --> V( 7) amplitude = 0.7263 alpha
Excited state 17: excitation energy (eV) = 23.7602
Total energy for state 17: -0.12577727 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8011 alpha
S( 2) --> V( 4) amplitude = -0.5979 alpha
Excited state 18: excitation energy (eV) = 23.7602
Total energy for state 18: -0.12577727 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8011 alpha
S( 2) --> V( 5) amplitude = -0.5979 alpha
Excited state 19: excitation energy (eV) = 25.3544
Total energy for state 19: -0.06719240 au
<S**2> : 0.9923
S( 1) --> V( 3) amplitude = 0.4022 alpha
S( 2) --> V( 8) amplitude = 0.9063 alpha
Excited state 20: excitation energy (eV) = 26.0250
Total energy for state 20: -0.04254732 au
<S**2> : 0.9924
S( 1) --> V( 8) amplitude = 0.9273 alpha
S( 2) --> V( 3) amplitude = 0.3479 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.95s
System time 0.00s
Wall time 1.20s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5162 -0.4842
-- Virtual --
0.2409 0.2600 0.3941 0.4540 0.4540 0.5031 0.5031 0.6550
1.0840 1.1622 1.7959 1.7959 1.7967 1.8539 1.8539 1.8818
2.0633 2.0633 2.0680 2.0680 2.0684 2.0690 2.0690 2.0805
2.0805 2.2591 3.0342 3.0995 4.4103 4.4103 4.4573 4.4573
4.4819 4.5383 6.0557 6.0557 6.0557 6.0557 6.0557 6.0557
6.0557 6.0557 6.0557 6.0557 6.0558 6.0558 6.0584 6.0625
8.1086 8.1175 8.1175 8.1216 8.1216 8.1222 8.1222 8.1273
8.1273 8.1791 9.6248 9.6677 9.6919 9.6919 9.7132 9.7132
9.7380 9.7463 22.3343 22.6197
--------------------------------------------------------------
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 -2.6718 XY 0.0000 YY -2.6718
XZ -0.0000 YZ 0.0000 ZZ -2.7898
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 -3.3165 XXXY 0.0000 XXYY -1.1055
XYYY 0.0000 YYYY -3.3165 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -6.5995 XYZZ 0.0000 YYZZ -6.5995
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.5630
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:512021FriJan2216:44:512021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.85\\HF=-0.998948008\\@
Total job time: 3.57s(wall), 3.10s(cpu)
Fri Jan 22 16:44:51 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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