sfBSE/output/H2/SF-CIS/h2_sf_cis_2.05.log

432 lines
18 KiB
Plaintext
Raw Normal View History

2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Running Job 1 of 1 h2_2.05.inp
qchem h2_2.05.inp_47184.0 /mnt/beegfs/tmpdir/qchem47184/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.05.inp_47184.0 /mnt/beegfs/tmpdir/qchem47184/
2021-01-21 18:12:22 +01:00
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/
2021-01-22 16:55:53 +01:00
Q-Chem begins on Fri Jan 22 16:43:38 2021
2021-01-21 18:12:22 +01:00
Host:
0
2021-01-22 16:55:53 +01:00
Scratch files written to /mnt/beegfs/tmpdir/qchem47184//
2021-01-21 18:12:22 +01:00
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 2.05
$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 -1.0250000000
2 H 0.0000000000 0.0000000000 1.0250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.25813522 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) 2.050000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.54E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000023 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 0.1921821918 8.52e-04
2 24.9930107257 2.03e-01
3 24.9313676297 2.04e-01
4 24.9338480000 2.04e-01
5 24.9265895247 2.04e-01
6 24.9267571134 2.04e-01
7 24.9283877210 2.04e-01
8 24.9276055882 2.04e-01
9 24.9199026579 2.04e-01
10 24.9177221066 2.04e-01
11 24.9281355619 2.04e-01
12 24.9076502247 2.04e-01
13 24.9191703145 2.04e-01
14 24.9213398907 2.04e-01
15 24.9196558854 2.04e-01
16 24.9105393416 2.04e-01
17 -0.8668344014 4.29e-03
18 -0.9727020489 1.41e-03
19 -0.9908293412 9.25e-05
20 -0.9908843947 7.92e-06
21 -0.9908847075 8.91e-07
22 -0.9908847114 6.41e-08
23 -0.9908847115 1.52e-08
24 -0.9908847115 2.72e-09
25 -0.9908847115 2.08e-10 Convergence criterion met
---------------------------------------
2021-01-22 16:55:53 +01:00
SCF time: CPU 2.23s wall 3.00s
2021-01-21 18:12:22 +01:00
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9908847115
Total energy in the final basis set = -0.9908847115
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 0.108617 0.008437
2 0 20 0.009068 0.001562
3 0 20 0.000380 0.000040
4 16 4 0.000006 0.000001
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) = -0.6359
Total energy for state 1: -1.01425379 au
<S**2> : 0.0022
S( 1) --> S( 2) amplitude = -0.4119 alpha
S( 1) --> V( 2) amplitude = 0.2713 alpha
S( 2) --> S( 1) amplitude = 0.8050 alpha
S( 2) --> V( 1) amplitude = 0.3016 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99088471 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6449 alpha
S( 1) --> V( 1) amplitude = 0.2699 alpha
S( 2) --> S( 2) amplitude = -0.6051 alpha
S( 2) --> V( 2) amplitude = 0.3562 alpha
Excited state 3: excitation energy (eV) = 8.6577
Total energy for state 3: -0.67272076 au
<S**2> : 0.1648
S( 1) --> S( 1) amplitude = 0.6722 alpha
S( 1) --> V( 5) amplitude = 0.1622 alpha
S( 2) --> S( 2) amplitude = 0.7037 alpha
Excited state 4: excitation energy (eV) = 9.4507
Total energy for state 4: -0.64357903 au
<S**2> : 0.2244
S( 1) --> S( 2) amplitude = 0.7264 alpha
S( 1) --> V( 2) amplitude = -0.2898 alpha
S( 2) --> S( 1) amplitude = 0.5586 alpha
S( 2) --> V( 1) amplitude = -0.1577 alpha
S( 2) --> V( 5) amplitude = 0.2099 alpha
Excited state 5: excitation energy (eV) = 12.2957
Total energy for state 5: -0.53902782 au
<S**2> : 0.9437
S( 1) --> S( 2) amplitude = 0.4168 alpha
S( 1) --> V( 2) amplitude = 0.2925 alpha
S( 2) --> S( 1) amplitude = -0.1962 alpha
S( 2) --> V( 1) amplitude = 0.8141 alpha
Excited state 6: excitation energy (eV) = 12.6574
Total energy for state 6: -0.52573549 au
<S**2> : 0.9783
S( 1) --> S( 1) amplitude = -0.3356 alpha
S( 1) --> V( 1) amplitude = 0.4977 alpha
S( 2) --> S( 2) amplitude = 0.3162 alpha
S( 2) --> V( 2) amplitude = 0.7144 alpha
Excited state 7: excitation energy (eV) = 15.0623
Total energy for state 7: -0.43735541 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.3517 alpha
S( 2) --> V( 4) amplitude = 0.9330 alpha
Excited state 8: excitation energy (eV) = 15.0623
Total energy for state 8: -0.43735541 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.3517 alpha
S( 2) --> V( 3) amplitude = 0.9330 alpha
Excited state 9: excitation energy (eV) = 16.3809
Total energy for state 9: -0.38889730 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7761 alpha
S( 2) --> V( 7) amplitude = 0.6246 alpha
Excited state 10: excitation energy (eV) = 16.3809
Total energy for state 10: -0.38889730 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7761 alpha
S( 2) --> V( 6) amplitude = 0.6246 alpha
Excited state 11: excitation energy (eV) = 17.0863
Total energy for state 11: -0.36297587 au
<S**2> : 0.9660
S( 1) --> S( 2) amplitude = -0.3173 alpha
S( 1) --> V( 2) amplitude = -0.2242 alpha
S( 1) --> V( 8) amplitude = -0.1779 alpha
S( 2) --> V( 5) amplitude = 0.8946 alpha
Excited state 12: excitation energy (eV) = 17.3705
Total energy for state 12: -0.35253199 au
<S**2> : 0.9604
S( 1) --> V( 1) amplitude = 0.7625 alpha
S( 1) --> V( 5) amplitude = 0.2843 alpha
S( 2) --> V( 2) amplitude = -0.5375 alpha
Excited state 13: excitation energy (eV) = 18.2761
Total energy for state 13: -0.31924971 au
<S**2> : 0.8798
S( 1) --> S( 2) amplitude = 0.1651 alpha
S( 1) --> V( 2) amplitude = 0.8172 alpha
S( 2) --> V( 1) amplitude = -0.4506 alpha
S( 2) --> V( 5) amplitude = 0.2773 alpha
Excited state 14: excitation energy (eV) = 19.5270
Total energy for state 14: -0.27328144 au
<S**2> : 0.9120
S( 1) --> V( 1) amplitude = -0.2557 alpha
S( 1) --> V( 5) amplitude = 0.8737 alpha
S( 2) --> V( 2) amplitude = 0.1885 alpha
S( 2) --> V( 8) amplitude = -0.3330 alpha
Excited state 15: excitation energy (eV) = 22.3481
Total energy for state 15: -0.16960790 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = -0.6279 alpha
S( 2) --> V( 7) amplitude = 0.7770 alpha
Excited state 16: excitation energy (eV) = 22.3481
Total energy for state 16: -0.16960790 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.6279 alpha
S( 2) --> V( 6) amplitude = 0.7770 alpha
Excited state 17: excitation energy (eV) = 23.9103
Total energy for state 17: -0.11219802 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9320 alpha
S( 2) --> V( 4) amplitude = -0.3560 alpha
Excited state 18: excitation energy (eV) = 23.9103
Total energy for state 18: -0.11219802 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9320 alpha
S( 2) --> V( 3) amplitude = -0.3560 alpha
Excited state 19: excitation energy (eV) = 27.3886
Total energy for state 19: 0.01562720 au
<S**2> : 0.9973
S( 1) --> V( 5) amplitude = 0.3259 alpha
S( 2) --> V( 8) amplitude = 0.9216 alpha
Excited state 20: excitation energy (eV) = 29.8374
Total energy for state 20: 0.10562053 au
<S**2> : 0.9969
S( 1) --> V( 8) amplitude = 0.9319 alpha
S( 2) --> V( 5) amplitude = 0.1922 alpha
S( 2) --> V( 9) amplitude = 0.2451 alpha
---------------------------------------------------
SETman timing summary (seconds)
2021-01-22 16:55:53 +01:00
CPU time 1.18s
2021-01-21 18:12:22 +01:00
System time 0.00s
2021-01-22 16:55:53 +01:00
Wall time 1.52s
2021-01-21 18:12:22 +01:00
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5540 -0.4489
-- Virtual --
0.2399 0.2590 0.4161 0.4161 0.4507 0.5563 0.5563 0.8052
1.1104 1.1764 1.6563 1.8039 1.8039 1.8509 1.8509 1.9314
1.9314 1.9769 2.0426 2.0426 2.0925 2.0925 2.1152 2.2986
2.2986 2.8564 3.0490 3.0977 4.3070 4.3991 4.3991 4.4890
4.4890 4.7704 6.0147 6.0147 6.0263 6.0481 6.0481 6.0559
6.0559 6.0567 6.0567 6.0628 6.0628 6.1112 6.1112 6.2693
8.0336 8.0336 8.0965 8.1070 8.1070 8.1410 8.1410 8.2841
8.2841 8.7784 9.6039 9.6741 9.6822 9.6822 9.7365 9.7365
9.7442 9.9462 22.2406 23.0694
--------------------------------------------------------------
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 -2.6038 XY -0.0000 YY -2.6038
XZ 0.0000 YZ -0.0000 ZZ -3.1456
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 -3.1443 XXXY -0.0000 XXYY -1.0481
XYYY -0.0000 YYYY -3.1443 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -4.0752 XYZZ -0.0000 YYZZ -4.0752
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.0202
-----------------------------------------------------------------
Archival summary:
2021-01-22 16:55:53 +01:00
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:422021FriJan2216:43:422021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.05\\HF=-0.990884711\\@
2021-01-21 18:12:22 +01:00
2021-01-22 16:55:53 +01:00
Total job time: 4.39s(wall), 3.54s(cpu)
Fri Jan 22 16:43:42 2021
2021-01-21 18:12:22 +01:00
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************