sfBSE/output/H2/SF-CIS/h2_sf_cis_2,60.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_2,60.inp
qchem h2_2,60.inp_38460.0 /mnt/beegfs/tmpdir/qchem38460/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,60.inp_38460.0 /mnt/beegfs/tmpdir/qchem38460/
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 Thu Dec 3 11:48:34 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38460//
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 2.60
$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 -1.3000000000
2 H 0.0000000000 0.0000000000 1.3000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.20352970 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) 2.600000
A cutoff of 1.0D-12 yielded 207 shell pairs
There are 2646 function pairs
Smallest overlap matrix eigenvalue = 1.73E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000036 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 0.1423080557 8.04e-04
2 25.0993514070 2.04e-01
3 25.0382021595 2.04e-01
4 25.0427528092 2.04e-01
5 25.0306532305 2.04e-01
6 25.0302700117 2.04e-01
7 25.0344427335 2.04e-01
8 25.0329736292 2.04e-01
9 25.0237400939 2.04e-01
10 25.0527051954 2.04e-01
11 25.0616940507 2.04e-01
12 25.0651366879 2.04e-01
13 25.1570651984 2.04e-01
14 25.1752089651 2.04e-01
15 25.2773955137 2.04e-01
16 25.3131947703 2.04e-01
17 -0.9752296175 2.63e-03
18 -0.9972461268 3.61e-04
19 -0.9979172982 5.87e-05
20 -0.9979385343 7.93e-06
21 -0.9979390094 5.61e-07
22 -0.9979390112 4.94e-08
23 -0.9979390112 1.04e-08
24 -0.9979390112 1.55e-09
25 -0.9979390112 5.18e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.19s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9979390112
Total energy in the final basis set = -0.9979390112
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 0.097969 0.008360
2 0 20 0.007052 0.000782
3 1 19 0.000307 0.000039
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) = -0.1349
Total energy for state 1: -1.00289678 au
<S**2> : 0.0004
S( 1) --> S( 2) amplitude = 0.5335 alpha
S( 1) --> V( 2) amplitude = 0.2901 alpha
S( 2) --> S( 1) amplitude = 0.7190 alpha
S( 2) --> V( 1) amplitude = -0.3072 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99793901 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6368 alpha
S( 1) --> V( 1) amplitude = -0.2861 alpha
S( 2) --> S( 2) amplitude = 0.6235 alpha
S( 2) --> V( 2) amplitude = 0.3238 alpha
Excited state 3: excitation energy (eV) = 9.4934
Total energy for state 3: -0.64906197 au
<S**2> : 0.2047
S( 1) --> S( 1) amplitude = 0.7169 alpha
S( 1) --> V( 3) amplitude = 0.1874 alpha
S( 2) --> S( 2) amplitude = -0.6621 alpha
Excited state 4: excitation energy (eV) = 9.6481
Total energy for state 4: -0.64337613 au
<S**2> : 0.2468
S( 1) --> S( 2) amplitude = 0.6768 alpha
S( 1) --> V( 2) amplitude = 0.1984 alpha
S( 2) --> S( 1) amplitude = -0.6655 alpha
S( 2) --> V( 3) amplitude = -0.2028 alpha
Excited state 5: excitation energy (eV) = 12.8365
Total energy for state 5: -0.52620736 au
<S**2> : 1.0000
S( 1) --> S( 1) amplitude = -0.2650 alpha
S( 1) --> V( 1) amplitude = -0.5717 alpha
S( 2) --> S( 2) amplitude = -0.3616 alpha
S( 2) --> V( 2) amplitude = 0.6645 alpha
Excited state 6: excitation energy (eV) = 12.9015
Total energy for state 6: -0.52381924 au
<S**2> : 0.9643
S( 1) --> S( 2) amplitude = 0.4347 alpha
S( 1) --> V( 2) amplitude = -0.4913 alpha
S( 2) --> S( 1) amplitude = 0.1896 alpha
S( 2) --> V( 1) amplitude = 0.7051 alpha
Excited state 7: excitation energy (eV) = 15.9807
Total energy for state 7: -0.41065899 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.5331 alpha
S( 2) --> V( 5) amplitude = 0.8418 alpha
Excited state 8: excitation energy (eV) = 15.9807
Total energy for state 8: -0.41065899 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.5331 alpha
S( 2) --> V( 4) amplitude = 0.8418 alpha
Excited state 9: excitation energy (eV) = 16.2483
Total energy for state 9: -0.40082517 au
<S**2> : 0.9237
S( 1) --> S( 2) amplitude = 0.2331 alpha
S( 1) --> V( 8) amplitude = -0.2945 alpha
S( 2) --> V( 3) amplitude = 0.9197 alpha
Excited state 10: excitation energy (eV) = 16.2952
Total energy for state 10: -0.39910243 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7412 alpha
S( 2) --> V( 7) amplitude = 0.6656 alpha
Excited state 11: excitation energy (eV) = 16.2952
Total energy for state 11: -0.39910243 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7412 alpha
S( 2) --> V( 6) amplitude = 0.6656 alpha
Excited state 12: excitation energy (eV) = 17.0939
Total energy for state 12: -0.36975049 au
<S**2> : 0.9442
S( 1) --> V( 3) amplitude = 0.9043 alpha
S( 2) --> S( 2) amplitude = 0.1972 alpha
S( 2) --> V( 8) amplitude = -0.3597 alpha
Excited state 13: excitation energy (eV) = 18.4685
Total energy for state 13: -0.31923521 au
<S**2> : 0.8707
S( 1) --> V( 1) amplitude = 0.7581 alpha
S( 2) --> V( 2) amplitude = 0.6451 alpha
Excited state 14: excitation energy (eV) = 18.5686
Total energy for state 14: -0.31555561 au
<S**2> : 0.8843
S( 1) --> V( 2) amplitude = 0.7765 alpha
S( 2) --> V( 1) amplitude = 0.6136 alpha
Excited state 15: excitation energy (eV) = 23.2049
Total energy for state 15: -0.14517349 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = -0.6691 alpha
S( 2) --> V( 7) amplitude = 0.7427 alpha
Excited state 16: excitation energy (eV) = 23.2049
Total energy for state 16: -0.14517349 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6691 alpha
S( 2) --> V( 6) amplitude = 0.7427 alpha
Excited state 17: excitation energy (eV) = 23.5852
Total energy for state 17: -0.13119912 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.8427 alpha
S( 2) --> V( 5) amplitude = -0.5370 alpha
Excited state 18: excitation energy (eV) = 23.5852
Total energy for state 18: -0.13119912 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.8427 alpha
S( 2) --> V( 4) amplitude = -0.5370 alpha
Excited state 19: excitation energy (eV) = 25.8885
Total energy for state 19: -0.04655574 au
<S**2> : 0.9935
S( 1) --> V( 3) amplitude = 0.3612 alpha
S( 2) --> V( 8) amplitude = 0.9180 alpha
Excited state 20: excitation energy (eV) = 26.9457
Total energy for state 20: -0.00770142 au
<S**2> : 0.9937
S( 1) --> V( 8) amplitude = 0.9392 alpha
S( 2) --> V( 3) amplitude = 0.2937 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
System time 0.00s
Wall time 2.55s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5237 -0.4770
-- Virtual --
0.2438 0.2588 0.3991 0.4425 0.4425 0.5160 0.5160 0.6982
1.0758 1.1717 1.7904 1.7904 1.8372 1.8529 1.8529 1.8668
2.0428 2.0520 2.0520 2.0665 2.0665 2.0706 2.0706 2.1086
2.1086 2.3973 3.0678 3.0931 4.4154 4.4154 4.4582 4.4582
4.5175 4.5440 6.0559 6.0559 6.0560 6.0560 6.0561 6.0561
6.0561 6.0561 6.0563 6.0563 6.0573 6.0573 6.0627 6.0796
8.0822 8.1075 8.1075 8.1212 8.1212 8.1238 8.1238 8.1423
8.1423 8.2788 9.6395 9.6571 9.6957 9.6957 9.7140 9.7140
9.7575 9.7635 22.5299 22.5858
--------------------------------------------------------------
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 -2.6591 XY -0.0000 YY -2.6591
XZ -0.0000 YZ 0.0000 ZZ -2.8557
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 -3.2826 XXXY -0.0000 XXYY -1.0942
XYYY -0.0000 YYYY -3.2826 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -5.7002 XYZZ -0.0000 YYZZ -5.7002
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.3161
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:402020ThuDec311:48:402020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.6\\HF=-0.997939011\\@
Total job time: 6.20s(wall), 3.35s(cpu)
Thu Dec 3 11:48:40 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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