sfBSE/output/H2/SF-CIS/h2_sf_cis_1,15.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_1,15.inp
qchem h2_1,15.inp_36711.0 /mnt/beegfs/tmpdir/qchem36711/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,15.inp_36711.0 /mnt/beegfs/tmpdir/qchem36711/
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 11:44:26 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36711//
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 1.15
$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 -0.5750000000
2 H 0.0000000000 0.0000000000 0.5750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.46015410 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) 1.150000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 3.50E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
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 0.3766839631 1.03e-03
2 18.5500321435 1.10e-01
3 18.2844236971 1.05e-01
4 18.2830768104 1.05e-01
5 18.2766981514 1.05e-01
6 18.2458648444 1.05e-01
7 18.9619340476 1.16e-01
8 18.3490161051 1.07e-01
9 23.0117991665 1.57e-01
10 22.9945337144 1.56e-01
11 23.0778304717 1.57e-01
12 23.1144155709 1.57e-01
13 23.1341398117 1.57e-01
14 23.1002222164 1.57e-01
15 23.0817824350 1.57e-01
16 23.1012929063 1.57e-01
17 -0.8793560948 2.09e-03
18 -0.9086554427 6.59e-04
19 -0.9128947268 1.69e-04
20 -0.9131652618 1.00e-05
21 -0.9131661427 3.34e-06
22 -0.9131663046 7.85e-07
23 -0.9131663134 6.25e-08
24 -0.9131663134 5.77e-09
25 -0.9131663134 8.41e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9131663134
Total energy in the final basis set = -0.9131663134
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 0.122070 0.008502
2 0 20 0.009476 0.001141
3 0 20 0.000406 0.000059
4 16 4 0.000009 0.000002
5 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) = -5.0486
Total energy for state 1: -1.09869758 au
<S**2> : 0.0109
S( 2) --> S( 1) amplitude = 0.9417 alpha
S( 2) --> V( 1) amplitude = 0.2593 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.91316631 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6614 alpha
S( 1) --> V( 1) amplitude = 0.2371 alpha
S( 2) --> S( 2) amplitude = 0.5760 alpha
S( 2) --> V( 2) amplitude = 0.3992 alpha
Excited state 3: excitation energy (eV) = 5.9633
Total energy for state 3: -0.69401751 au
<S**2> : 0.1857
S( 1) --> S( 1) amplitude = -0.5946 alpha
S( 1) --> V( 1) amplitude = -0.2369 alpha
S( 2) --> S( 2) amplitude = 0.7573 alpha
Excited state 4: excitation energy (eV) = 7.9093
Total energy for state 4: -0.62250600 au
<S**2> : 0.9915
S( 2) --> S( 1) amplitude = -0.2869 alpha
S( 2) --> V( 1) amplitude = 0.9418 alpha
Excited state 5: excitation energy (eV) = 11.0276
Total energy for state 5: -0.50791011 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9913 alpha
Excited state 6: excitation energy (eV) = 11.0276
Total energy for state 6: -0.50791011 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9913 alpha
Excited state 7: excitation energy (eV) = 11.7219
Total energy for state 7: -0.48239455 au
<S**2> : 0.8459
S( 1) --> S( 1) amplitude = -0.3369 alpha
S( 2) --> S( 2) amplitude = -0.2885 alpha
S( 2) --> V( 2) amplitude = 0.8802 alpha
Excited state 8: excitation energy (eV) = 12.9448
Total energy for state 8: -0.43745483 au
<S**2> : 0.1611
S( 1) --> S( 2) amplitude = 0.8114 alpha
S( 1) --> V( 2) amplitude = 0.4091 alpha
S( 2) --> S( 1) amplitude = -0.1642 alpha
S( 2) --> V( 5) amplitude = -0.3616 alpha
Excited state 9: excitation energy (eV) = 17.3004
Total energy for state 9: -0.27738673 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.5582 alpha
S( 2) --> V( 7) amplitude = 0.8250 alpha
Excited state 10: excitation energy (eV) = 17.3004
Total energy for state 10: -0.27738673 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.5582 alpha
S( 2) --> V( 6) amplitude = 0.8250 alpha
Excited state 11: excitation energy (eV) = 18.0133
Total energy for state 11: -0.25118822 au
<S**2> : 0.9981
S( 1) --> S( 1) amplitude = -0.3041 alpha
S( 1) --> V( 1) amplitude = 0.9108 alpha
S( 2) --> V( 2) amplitude = -0.1959 alpha
Excited state 12: excitation energy (eV) = 18.2757
Total energy for state 12: -0.24154602 au
<S**2> : 0.8783
S( 1) --> S( 2) amplitude = 0.3621 alpha
S( 2) --> V( 5) amplitude = 0.9179 alpha
Excited state 13: excitation energy (eV) = 21.5246
Total energy for state 13: -0.12215259 au
<S**2> : 0.9708
S( 1) --> S( 2) amplitude = -0.4399 alpha
S( 1) --> V( 2) amplitude = 0.8568 alpha
Excited state 14: excitation energy (eV) = 21.6004
Total energy for state 14: -0.11936675 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.8241 alpha
S( 2) --> V( 7) amplitude = -0.5615 alpha
Excited state 15: excitation energy (eV) = 21.6004
Total energy for state 15: -0.11936675 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8241 alpha
S( 2) --> V( 6) amplitude = -0.5615 alpha
Excited state 16: excitation energy (eV) = 25.8423
Total energy for state 16: 0.03652007 au
<S**2> : 0.9836
S( 1) --> V( 5) amplitude = -0.6251 alpha
S( 2) --> V( 8) amplitude = 0.7602 alpha
Excited state 17: excitation energy (eV) = 28.7974
Total energy for state 17: 0.14511723 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9888 alpha
Excited state 18: excitation energy (eV) = 28.7974
Total energy for state 18: 0.14511723 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9888 alpha
Excited state 19: excitation energy (eV) = 29.2348
Total energy for state 19: 0.16119274 au
<S**2> : 0.9934
S( 2) --> V( 9) amplitude = 0.9702 alpha
Excited state 20: excitation energy (eV) = 29.6368
Total energy for state 20: 0.17596445 au
<S**2> : 0.9958
S( 1) --> V( 5) amplitude = 0.7562 alpha
S( 2) --> V( 8) amplitude = 0.6202 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 1.48s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.7057 -0.3223
-- Virtual --
0.1978 0.2861 0.3841 0.3841 0.6071 0.6527 0.6527 0.9763
1.0580 1.1835 1.6367 1.6367 1.7544 1.8566 1.8566 1.9902
1.9902 2.1243 2.1243 2.3087 2.3087 2.3905 2.8588 2.9926
2.9926 3.0948 3.1017 4.2580 4.2906 4.3470 4.3470 4.5356
4.5356 5.3677 5.5569 5.5569 5.8540 5.8540 5.9321 5.9321
6.1947 6.1947 6.9676 6.9822 6.9822 8.0373 8.0373 8.2129
8.2129 8.3572 8.3572 8.3635 8.3635 8.5939 8.6711 8.6711
9.0078 9.5213 9.6256 9.6256 9.6477 9.6894 9.8303 9.8303
10.3895 11.9311 22.5848 25.3707
--------------------------------------------------------------
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 -2.5456 XY 0.0000 YY -2.5456
XZ 0.0000 YZ 0.0000 ZZ -4.6129
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 -3.1315 XXXY 0.0000 XXYY -1.0438
XYYY 0.0000 YYYY -3.1315 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.0102 XYZZ 0.0000 YYZZ -3.0102
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.8094
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:322020ThuDec311:44:322020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.15\\HF=-0.913166313\\@
Total job time: 5.56s(wall), 3.55s(cpu)
Thu Dec 3 11:44:32 2020
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