sfBSE/output/H2/SF-CIS/h2_sf_cis_3,15.log

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2021-01-21 18:12:22 +01:00
Running Job 1 of 1 h2_3,15.inp
qchem h2_3,15.inp_38966.0 /mnt/beegfs/tmpdir/qchem38966/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,15.inp_38966.0 /mnt/beegfs/tmpdir/qchem38966/
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 11:50:00 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38966//
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 3.15
$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 -1.5750000000
2 H 0.0000000000 0.0000000000 1.5750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.16799277 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) 3.150000
A cutoff of 1.0D-12 yielded 197 shell pairs
There are 2473 function pairs
Smallest overlap matrix eigenvalue = 1.78E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000005 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 0.1098501764 7.72e-04
2 24.7497773046 2.03e-01
3 24.6896180990 2.03e-01
4 24.6937230305 2.03e-01
5 24.6833446962 2.03e-01
6 24.6824861365 2.03e-01
7 24.6868974887 2.03e-01
8 24.6816586874 2.03e-01
9 24.6703710836 2.03e-01
10 24.7495017841 2.03e-01
11 24.7850662163 2.03e-01
12 24.8084245888 2.03e-01
13 24.9436621631 2.03e-01
14 24.9589223228 2.03e-01
15 24.9937934648 2.03e-01
16 25.0720478743 2.03e-01
17 -0.9806633204 2.33e-03
18 -0.9988627722 3.89e-04
19 -0.9994915576 5.60e-05
20 -0.9995065396 7.60e-06
21 -0.9995070371 1.98e-07
22 -0.9995070373 1.58e-08
23 -0.9995070373 4.24e-09
24 -0.9995070373 4.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.94s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9995070373
Total energy in the final basis set = -0.9995070373
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 0.091464 0.008274
2 0 20 0.006135 0.000599
3 2 18 0.000244 0.000023
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.0257
Total energy for state 1: -1.00045229 au
<S**2> : 0.0001
S( 1) --> S( 2) amplitude = -0.5930 alpha
S( 1) --> V( 2) amplitude = -0.2904 alpha
S( 2) --> S( 1) amplitude = 0.6651 alpha
S( 2) --> V( 1) amplitude = -0.3286 alpha
Excited state 2: excitation energy (eV) = 0.0000
Total energy for state 2: -0.99950704 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = -0.6276 alpha
S( 1) --> V( 1) amplitude = 0.3154 alpha
S( 2) --> S( 2) amplitude = 0.6327 alpha
S( 2) --> V( 2) amplitude = 0.3041 alpha
Excited state 3: excitation energy (eV) = 10.1657
Total energy for state 3: -0.62592317 au
<S**2> : 0.2599
S( 1) --> S( 1) amplitude = 0.7503 alpha
S( 2) --> S( 2) amplitude = 0.6197 alpha
Excited state 4: excitation energy (eV) = 10.1733
Total energy for state 4: -0.62564696 au
<S**2> : 0.2898
S( 1) --> S( 2) amplitude = 0.6224 alpha
S( 1) --> V( 2) amplitude = 0.1608 alpha
S( 2) --> S( 1) amplitude = 0.7277 alpha
S( 2) --> V( 1) amplitude = 0.1883 alpha
Excited state 5: excitation energy (eV) = 12.9627
Total energy for state 5: -0.52313561 au
<S**2> : 0.9770
S( 1) --> S( 1) amplitude = 0.1867 alpha
S( 1) --> V( 1) amplitude = 0.5808 alpha
S( 2) --> S( 2) amplitude = -0.4354 alpha
S( 2) --> V( 2) amplitude = 0.6277 alpha
Excited state 6: excitation energy (eV) = 13.0447
Total energy for state 6: -0.52012348 au
<S**2> : 0.9396
S( 1) --> S( 2) amplitude = -0.4840 alpha
S( 1) --> V( 2) amplitude = 0.5532 alpha
S( 2) --> V( 1) amplitude = 0.6261 alpha
Excited state 7: excitation energy (eV) = 15.9337
Total energy for state 7: -0.41395269 au
<S**2> : 0.9081
S( 1) --> V( 2) amplitude = -0.2562 alpha
S( 1) --> V( 8) amplitude = -0.4166 alpha
S( 2) --> V( 1) amplitude = 0.3254 alpha
S( 2) --> V( 3) amplitude = 0.7895 alpha
Excited state 8: excitation energy (eV) = 16.2162
Total energy for state 8: -0.40357322 au
<S**2> : 0.9002
S( 1) --> V( 1) amplitude = 0.3648 alpha
S( 1) --> V( 3) amplitude = 0.7549 alpha
S( 2) --> S( 2) amplitude = -0.1505 alpha
S( 2) --> V( 2) amplitude = -0.2451 alpha
S( 2) --> V( 8) amplitude = -0.4509 alpha
Excited state 9: excitation energy (eV) = 16.2580
Total energy for state 9: -0.40203533 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6443 alpha
S( 2) --> V( 4) amplitude = 0.7598 alpha
Excited state 10: excitation energy (eV) = 16.2580
Total energy for state 10: -0.40203533 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.6443 alpha
S( 2) --> V( 5) amplitude = 0.7598 alpha
Excited state 11: excitation energy (eV) = 16.3056
Total energy for state 11: -0.40028761 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7099 alpha
S( 2) --> V( 6) amplitude = 0.6989 alpha
Excited state 12: excitation energy (eV) = 16.3056
Total energy for state 12: -0.40028760 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7099 alpha
S( 2) --> V( 7) amplitude = -0.6989 alpha
Excited state 13: excitation energy (eV) = 19.5014
Total energy for state 13: -0.28284238 au
<S**2> : 0.8836
S( 1) --> V( 1) amplitude = -0.6213 alpha
S( 1) --> V( 3) amplitude = 0.4092 alpha
S( 2) --> V( 2) amplitude = 0.6488 alpha
Excited state 14: excitation energy (eV) = 19.5078
Total energy for state 14: -0.28260971 au
<S**2> : 0.8835
S( 1) --> V( 2) amplitude = 0.7058 alpha
S( 2) --> V( 1) amplitude = -0.5744 alpha
S( 2) --> V( 3) amplitude = 0.3934 alpha
Excited state 15: excitation energy (eV) = 24.0055
Total energy for state 15: -0.11732244 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.7019 alpha
S( 2) --> V( 6) amplitude = 0.7121 alpha
Excited state 16: excitation energy (eV) = 24.0055
Total energy for state 16: -0.11732244 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7019 alpha
S( 2) --> V( 7) amplitude = 0.7121 alpha
Excited state 17: excitation energy (eV) = 24.0629
Total energy for state 17: -0.11521097 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7619 alpha
S( 2) --> V( 4) amplitude = -0.6475 alpha
Excited state 18: excitation energy (eV) = 24.0629
Total energy for state 18: -0.11521097 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7619 alpha
S( 2) --> V( 5) amplitude = 0.6475 alpha
Excited state 19: excitation energy (eV) = 24.8571
Total energy for state 19: -0.08602482 au
<S**2> : 0.9923
S( 1) --> V( 3) amplitude = 0.4705 alpha
S( 2) --> V( 8) amplitude = 0.8730 alpha
Excited state 20: excitation energy (eV) = 25.1977
Total energy for state 20: -0.07350959 au
<S**2> : 0.9919
S( 1) --> V( 8) amplitude = 0.8952 alpha
S( 2) --> V( 3) amplitude = 0.4248 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.91s
System time 0.00s
Wall time 3.36s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5101 -0.4900
-- Virtual --
0.2340 0.2611 0.4098 0.4650 0.4650 0.4918 0.4918 0.6045
1.1078 1.1433 1.7533 1.8062 1.8062 1.8454 1.8454 1.9369
2.0672 2.0672 2.0683 2.0683 2.0684 2.0684 2.0704 2.0704
2.0707 2.1413 3.0258 3.0916 4.3933 4.4135 4.4135 4.4502
4.4502 4.5736 6.0554 6.0554 6.0554 6.0554 6.0554 6.0554
6.0554 6.0554 6.0554 6.0554 6.0554 6.0554 6.0557 6.0564
8.1192 8.1206 8.1206 8.1214 8.1214 8.1214 8.1214 8.1223
8.1223 8.1357 9.6174 9.6629 9.6900 9.6922 9.6922 9.7100
9.7100 9.7660 22.1922 22.6878
--------------------------------------------------------------
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 -2.6803 XY 0.0000 YY -2.6803
XZ 0.0000 YZ 0.0000 ZZ -2.7421
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 -3.3395 XXXY 0.0000 XXYY -1.1132
XYYY 0.0000 YYYY -3.3395 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -7.7983 XYZZ 0.0000 YYZZ -7.7983
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -43.6310
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:062020ThuDec311:50:062020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.15\\HF=-0.999507037\\@
Total job time: 6.21s(wall), 2.96s(cpu)
Thu Dec 3 11:50:06 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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