sfBSE/output/H2/SF-CIS/h2_sf_cis_3.70.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_3.70.inp
qchem h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/
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 16:45:53 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem1406//
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 3.70
$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 -1.8500000000
2 H 0.0000000000 0.0000000000 1.8500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.14302087 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) 3.700000
A cutoff of 1.0D-12 yielded 186 shell pairs
There are 2221 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000007 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 0.0870419223 7.51e-04
2 24.7517106623 2.03e-01
3 24.6912746186 2.03e-01
4 24.6953923007 2.03e-01
5 24.6851388168 2.03e-01
6 24.6837361880 2.03e-01
7 24.6894317004 2.03e-01
8 24.6825902426 2.03e-01
9 24.6953726748 2.03e-01
10 24.7407948437 2.03e-01
11 24.7613993557 2.03e-01
12 24.8290380720 2.03e-01
13 24.8588022035 2.03e-01
14 24.9835086781 2.03e-01
15 25.0611113235 2.03e-01
16 25.0707239748 2.03e-01
17 -0.9816154950 2.26e-03
18 -0.9990291193 4.38e-04
19 -0.9998042137 5.78e-05
20 -0.9998219555 8.60e-06
21 -0.9998226974 2.33e-07
22 -0.9998226978 1.92e-08
23 -0.9998226978 2.55e-09
24 -0.9998226978 4.58e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.69s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998226978
Total energy in the final basis set = -0.9998226978
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 0.087808 0.008241
2 0 20 0.005865 0.000599
3 2 18 0.000199 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) = -0.0046
Total energy for state 1: -0.99999070 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6189 alpha
S( 1) --> V( 2) amplitude = -0.2889 alpha
S( 2) --> S( 1) amplitude = 0.6357 alpha
S( 2) --> V( 1) amplitude = 0.3363 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99982270 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6193 alpha
S( 1) --> V( 1) amplitude = 0.3295 alpha
S( 2) --> S( 2) amplitude = 0.6360 alpha
S( 2) --> V( 2) amplitude = -0.2948 alpha
Excited state 3: excitation energy (eV) = 10.7413
Total energy for state 3: -0.60508658 au
<S**2> : 0.3226
S( 1) --> S( 2) amplitude = -0.5820 alpha
S( 1) --> V( 2) amplitude = 0.1609 alpha
S( 2) --> S( 1) amplitude = 0.7615 alpha
S( 2) --> V( 1) amplitude = -0.2149 alpha
Excited state 4: excitation energy (eV) = 10.7556
Total energy for state 4: -0.60456260 au
<S**2> : 0.3039
S( 1) --> S( 1) amplitude = 0.7715 alpha
S( 1) --> V( 1) amplitude = -0.1849 alpha
S( 2) --> S( 2) amplitude = -0.5837 alpha
Excited state 5: excitation energy (eV) = 12.9049
Total energy for state 5: -0.52557525 au
<S**2> : 0.9266
S( 1) --> V( 1) amplitude = 0.6074 alpha
S( 2) --> S( 2) amplitude = -0.4953 alpha
S( 2) --> V( 2) amplitude = -0.5719 alpha
Excited state 6: excitation energy (eV) = 12.9338
Total energy for state 6: -0.52451379 au
<S**2> : 0.9013
S( 1) --> S( 2) amplitude = -0.5196 alpha
S( 1) --> V( 2) amplitude = -0.5375 alpha
S( 2) --> V( 1) amplitude = 0.6228 alpha
Excited state 7: excitation energy (eV) = 16.0682
Total energy for state 7: -0.40932690 au
<S**2> : 0.9363
S( 1) --> V( 2) amplitude = 0.3454 alpha
S( 1) --> V( 8) amplitude = -0.5392 alpha
S( 2) --> V( 1) amplitude = 0.3433 alpha
S( 2) --> V( 3) amplitude = 0.6756 alpha
Excited state 8: excitation energy (eV) = 16.1238
Total energy for state 8: -0.40728478 au
<S**2> : 0.9308
S( 1) --> V( 1) amplitude = 0.3608 alpha
S( 1) --> V( 3) amplitude = 0.6545 alpha
S( 2) --> V( 2) amplitude = 0.3368 alpha
S( 2) --> V( 8) amplitude = -0.5572 alpha
Excited state 9: excitation energy (eV) = 16.3036
Total energy for state 9: -0.40067643 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6866 alpha
S( 2) --> V( 4) amplitude = 0.7218 alpha
Excited state 10: excitation energy (eV) = 16.3036
Total energy for state 10: -0.40067643 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6866 alpha
S( 2) --> V( 5) amplitude = 0.7218 alpha
Excited state 11: excitation energy (eV) = 16.3081
Total energy for state 11: -0.40051189 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7000 alpha
S( 2) --> V( 6) amplitude = 0.7088 alpha
Excited state 12: excitation energy (eV) = 16.3081
Total energy for state 12: -0.40051189 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7000 alpha
S( 2) --> V( 7) amplitude = 0.7088 alpha
Excited state 13: excitation energy (eV) = 20.0453
Total energy for state 13: -0.26317080 au
<S**2> : 0.8555
S( 1) --> V( 1) amplitude = 0.5734 alpha
S( 1) --> V( 3) amplitude = -0.3886 alpha
S( 2) --> V( 2) amplitude = 0.6543 alpha
S( 2) --> V( 8) amplitude = 0.2981 alpha
Excited state 14: excitation energy (eV) = 20.0764
Total energy for state 14: -0.26202798 au
<S**2> : 0.8570
S( 1) --> V( 2) amplitude = 0.6772 alpha
S( 1) --> V( 8) amplitude = 0.2801 alpha
S( 2) --> V( 1) amplitude = 0.5520 alpha
S( 2) --> V( 3) amplitude = -0.3935 alpha
Excited state 15: excitation energy (eV) = 24.6134
Total energy for state 15: -0.09529814 au
<S**2> : 0.9963
S( 1) --> V( 3) amplitude = 0.6236 alpha
S( 2) --> V( 8) amplitude = 0.7635 alpha
Excited state 16: excitation energy (eV) = 24.6261
Total energy for state 16: -0.09482854 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7115 alpha
S( 2) --> V( 6) amplitude = -0.7026 alpha
Excited state 17: excitation energy (eV) = 24.6261
Total energy for state 17: -0.09482854 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7115 alpha
S( 2) --> V( 7) amplitude = -0.7026 alpha
Excited state 18: excitation energy (eV) = 24.6315
Total energy for state 18: -0.09463020 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7243 alpha
S( 2) --> V( 4) amplitude = -0.6894 alpha
Excited state 19: excitation energy (eV) = 24.6315
Total energy for state 19: -0.09463020 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7243 alpha
S( 2) --> V( 5) amplitude = -0.6894 alpha
Excited state 20: excitation energy (eV) = 24.6604
Total energy for state 20: -0.09356831 au
<S**2> : 0.9958
S( 1) --> V( 8) amplitude = 0.7826 alpha
S( 2) --> V( 3) amplitude = 0.5988 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.74s
System time 0.00s
Wall time 1.05s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5042 -0.4958
-- Virtual --
0.2203 0.2640 0.4557 0.4753 0.4753 0.4815 0.4815 0.5287
1.1251 1.1304 1.7829 1.8205 1.8205 1.8307 1.8307 1.8958
2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0683 2.0683
2.0696 2.0733 3.0549 3.0623 4.3878 4.4257 4.4257 4.4361
4.4361 4.5033 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551
6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0552 6.0552
8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210
8.1217 8.1228 9.6381 9.6408 9.6794 9.6978 9.6978 9.7029
9.7029 9.7387 22.3731 22.4884
--------------------------------------------------------------
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 -2.6859 XY 0.0000 YY -2.6859
XZ -0.0000 YZ -0.0000 ZZ -2.7021
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 -3.3544 XXXY 0.0000 XXYY -1.1181
XYYY 0.0000 YYYY -3.3544 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -10.3200 XYZZ 0.0000 YYZZ -10.3200
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -58.6336
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:562021FriJan2216:45:562021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.7\\HF=-0.999822698\\@
Total job time: 3.30s(wall), 2.56s(cpu)
Fri Jan 22 16:45:56 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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