sfBSE/output/H2/SF-CIS/h2_sf_cis_1.10.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_1.10.inp
qchem h2_1.10.inp_45603.0 /mnt/beegfs/tmpdir/qchem45603/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.10.inp_45603.0 /mnt/beegfs/tmpdir/qchem45603/
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 16:42:12 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45603//
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 1.10
$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 -0.5500000000
2 H 0.0000000000 0.0000000000 0.5500000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.48107019 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) 1.100000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 2.84E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000006 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 0.3957832394 1.05e-03
2 24.8380447301 1.67e-01
3 24.8029298958 1.66e-01
4 24.7944560904 1.66e-01
5 24.7962847905 1.66e-01
6 24.7962707129 1.66e-01
7 24.7970099875 1.66e-01
8 24.8047856326 1.66e-01
9 24.7856470134 1.66e-01
10 24.7729055944 1.66e-01
11 24.7723656893 1.66e-01
12 24.7731696580 1.66e-01
13 24.7767076288 1.66e-01
14 24.7787622783 1.66e-01
15 24.7774715681 1.66e-01
16 24.7800163889 1.66e-01
17 -0.8528875723 3.30e-03
18 -0.8988071823 7.92e-04
19 -0.9023632939 9.50e-05
20 -0.9024141452 9.93e-06
21 -0.9024148687 2.45e-06
22 -0.9024149314 4.88e-07
23 -0.9024149342 1.25e-07
24 -0.9024149344 3.37e-08
25 -0.9024149345 2.19e-09
26 -0.9024149345 2.17e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9024149345
Total energy in the final basis set = -0.9024149345
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 0.122330 0.008464
2 0 20 0.009435 0.001107
3 0 20 0.000395 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) = -5.5339
Total energy for state 1: -1.10578338 au
<S**2> : 0.0115
S( 2) --> S( 1) amplitude = 0.9475 alpha
S( 2) --> V( 1) amplitude = -0.2501 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.90241494 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6633 alpha
S( 1) --> V( 1) amplitude = -0.2317 alpha
S( 2) --> S( 2) amplitude = -0.5781 alpha
S( 2) --> V( 4) amplitude = -0.3963 alpha
Excited state 3: excitation energy (eV) = 5.6990
Total energy for state 3: -0.69298097 au
<S**2> : 0.1849
S( 1) --> S( 1) amplitude = 0.5944 alpha
S( 1) --> V( 1) amplitude = -0.2365 alpha
S( 2) --> S( 2) amplitude = 0.7580 alpha
Excited state 4: excitation energy (eV) = 7.5196
Total energy for state 4: -0.62607307 au
<S**2> : 0.9928
S( 2) --> S( 1) amplitude = 0.2724 alpha
S( 2) --> V( 1) amplitude = 0.9481 alpha
Excited state 5: excitation energy (eV) = 10.6821
Total energy for state 5: -0.50985571 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9923 alpha
Excited state 6: excitation energy (eV) = 10.6821
Total energy for state 6: -0.50985571 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9923 alpha
Excited state 7: excitation energy (eV) = 11.5962
Total energy for state 7: -0.47626112 au
<S**2> : 0.8436
S( 1) --> S( 1) amplitude = 0.3284 alpha
S( 2) --> S( 2) amplitude = -0.2847 alpha
S( 2) --> V( 4) amplitude = 0.8874 alpha
Excited state 8: excitation energy (eV) = 13.3509
Total energy for state 8: -0.41177827 au
<S**2> : 0.1776
S( 1) --> S( 2) amplitude = 0.7982 alpha
S( 1) --> V( 4) amplitude = 0.4152 alpha
S( 2) --> S( 1) amplitude = 0.1549 alpha
S( 2) --> V( 5) amplitude = -0.3909 alpha
Excited state 9: excitation energy (eV) = 17.3142
Total energy for state 9: -0.26613017 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.5131 alpha
S( 2) --> V( 7) amplitude = 0.8540 alpha
Excited state 10: excitation energy (eV) = 17.3142
Total energy for state 10: -0.26613017 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.5131 alpha
S( 2) --> V( 6) amplitude = 0.8540 alpha
Excited state 11: excitation energy (eV) = 18.2541
Total energy for state 11: -0.23158856 au
<S**2> : 0.8544
S( 1) --> S( 2) amplitude = 0.3822 alpha
S( 2) --> V( 5) amplitude = 0.9075 alpha
Excited state 12: excitation energy (eV) = 18.2749
Total energy for state 12: -0.23082490 au
<S**2> : 0.9991
S( 1) --> S( 1) amplitude = 0.3092 alpha
S( 1) --> V( 1) amplitude = 0.9137 alpha
S( 2) --> V( 4) amplitude = -0.1720 alpha
Excited state 13: excitation energy (eV) = 21.6992
Total energy for state 13: -0.10498432 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.8526 alpha
S( 2) --> V( 7) amplitude = 0.5165 alpha
Excited state 14: excitation energy (eV) = 21.6992
Total energy for state 14: -0.10498432 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.8526 alpha
S( 2) --> V( 6) amplitude = -0.5165 alpha
Excited state 15: excitation energy (eV) = 21.9922
Total energy for state 15: -0.09421564 au
<S**2> : 0.9760
S( 1) --> S( 2) amplitude = -0.4503 alpha
S( 1) --> V( 4) amplitude = 0.8530 alpha
Excited state 16: excitation energy (eV) = 26.0439
Total energy for state 16: 0.05468204 au
<S**2> : 0.9864
S( 1) --> V( 5) amplitude = -0.5474 alpha
S( 2) --> V( 8) amplitude = 0.8187 alpha
Excited state 17: excitation energy (eV) = 28.6667
Total energy for state 17: 0.15106846 au
<S**2> : 0.9931
S( 2) --> V( 9) amplitude = 0.9734 alpha
Excited state 18: excitation energy (eV) = 29.3261
Total energy for state 18: 0.17529811 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9897 alpha
Excited state 19: excitation energy (eV) = 29.3261
Total energy for state 19: 0.17529811 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9897 alpha
Excited state 20: excitation energy (eV) = 29.9514
Total energy for state 20: 0.19827982 au
<S**2> : 0.9949
S( 1) --> V( 5) amplitude = 0.8155 alpha
S( 2) --> V( 8) amplitude = 0.5430 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
System time 0.00s
Wall time 1.92s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.7227 -0.3104
-- Virtual --
0.1935 0.2899 0.3823 0.3823 0.6147 0.6581 0.6581 0.9832
1.0454 1.1854 1.6274 1.6274 1.7757 1.8473 1.8473 2.0043
2.0043 2.1557 2.1557 2.3273 2.3273 2.4006 2.8707 3.0274
3.0274 3.1087 3.1347 4.2575 4.3267 4.3267 4.3581 4.5491
4.5491 5.5520 5.5561 5.5561 5.8138 5.8138 6.0634 6.0634
6.2276 6.2276 7.1221 7.1221 7.1713 8.0239 8.0239 8.2094
8.2094 8.2518 8.2518 8.3654 8.3654 8.6082 8.9585 8.9749
8.9749 9.4752 9.6318 9.6318 9.6620 9.7913 9.8780 9.8780
10.5151 12.3207 22.5027 25.7600
--------------------------------------------------------------
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 -2.5647 XY -0.0000 YY -2.5647
XZ 0.0000 YZ 0.0000 ZZ -4.7888
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 -3.2048 XXXY -0.0000 XXYY -1.0683
XYYY -0.0000 YYYY -3.2048 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.0715 XYZZ -0.0000 YYZZ -3.0715
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.0865
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:162021FriJan2216:42:162021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.1\\HF=-0.902414934\\@
Total job time: 4.72s(wall), 3.64s(cpu)
Fri Jan 22 16:42:16 2021
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