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

416 lines
17 KiB
Plaintext

Running Job 1 of 1 h2_1,00.inp
qchem h2_1,00.inp_36529.0 /mnt/beegfs/tmpdir/qchem36529/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,00.inp_36529.0 /mnt/beegfs/tmpdir/qchem36529/
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 11:43:54 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36529//
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 1.00
$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 -0.5000000000
2 H 0.0000000000 0.0000000000 0.5000000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.52917721 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) 1.000000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.71E-04
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
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 0.4397061594 1.09e-03
2 27.8529952889 1.80e-01
3 27.8309034896 1.80e-01
4 27.8265320204 1.80e-01
5 27.8283997490 1.80e-01
6 27.8290181844 1.80e-01
7 27.8291876974 1.80e-01
8 27.8283301720 1.80e-01
9 27.8265380287 1.80e-01
10 27.8256940882 1.80e-01
11 27.8269820394 1.80e-01
12 27.8263047558 1.80e-01
13 27.8414775683 1.80e-01
14 27.8398553027 1.80e-01
15 27.8269241727 1.80e-01
16 27.8247257116 1.80e-01
17 -0.8168236092 2.99e-03
18 -0.8712286053 8.37e-04
19 -0.8768289343 1.50e-04
20 -0.8770288855 2.98e-05
21 -0.8770363828 2.58e-06
22 -0.8770364505 3.02e-07
23 -0.8770364515 1.02e-07
24 -0.8770364517 2.81e-08
25 -0.8770364517 1.20e-09
26 -0.8770364517 8.46e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8770364517
Total energy in the final basis set = -0.8770364517
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 0.122451 0.008463
2 0 20 0.009194 0.000941
3 0 20 0.000378 0.000058
4 16 4 0.000008 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) = -6.5925
Total energy for state 1: -1.11930619 au
<S**2> : 0.0131
S( 2) --> S( 1) amplitude = 0.9586 alpha
S( 2) --> V( 1) amplitude = -0.2277 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.87703645 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6677 alpha
S( 1) --> V( 1) amplitude = -0.2188 alpha
S( 2) --> S( 2) amplitude = 0.5856 alpha
S( 2) --> V( 4) amplitude = 0.3860 alpha
Excited state 3: excitation energy (eV) = 5.1175
Total energy for state 3: -0.68897358 au
<S**2> : 0.1780
S( 1) --> S( 1) amplitude = -0.5974 alpha
S( 1) --> V( 1) amplitude = 0.2324 alpha
S( 2) --> S( 2) amplitude = 0.7575 alpha
Excited state 4: excitation energy (eV) = 6.6800
Total energy for state 4: -0.63154958 au
<S**2> : 0.9932
S( 2) --> S( 1) amplitude = 0.2423 alpha
S( 2) --> V( 1) amplitude = 0.9591 alpha
Excited state 5: excitation energy (eV) = 9.9545
Total energy for state 5: -0.51121382 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9940 alpha
Excited state 6: excitation energy (eV) = 9.9545
Total energy for state 6: -0.51121382 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9940 alpha
Excited state 7: excitation energy (eV) = 11.3204
Total energy for state 7: -0.46101867 au
<S**2> : 0.8457
S( 1) --> S( 1) amplitude = -0.3081 alpha
S( 2) --> S( 2) amplitude = -0.2748 alpha
S( 2) --> V( 4) amplitude = 0.9012 alpha
Excited state 8: excitation energy (eV) = 14.2410
Total energy for state 8: -0.35368886 au
<S**2> : 0.2486
S( 1) --> S( 2) amplitude = 0.7535 alpha
S( 1) --> V( 4) amplitude = 0.4137 alpha
S( 2) --> V( 5) amplitude = -0.4822 alpha
Excited state 9: excitation energy (eV) = 17.2650
Total energy for state 9: -0.24256045 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.4145 alpha
S( 2) --> V( 7) amplitude = 0.9066 alpha
Excited state 10: excitation energy (eV) = 17.2650
Total energy for state 10: -0.24256045 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.4145 alpha
S( 2) --> V( 6) amplitude = 0.9066 alpha
Excited state 11: excitation energy (eV) = 18.2441
Total energy for state 11: -0.20657837 au
<S**2> : 0.7716
S( 1) --> S( 2) amplitude = 0.4523 alpha
S( 1) --> V( 4) amplitude = 0.1605 alpha
S( 2) --> V( 5) amplitude = 0.8652 alpha
Excited state 12: excitation energy (eV) = 18.9413
Total energy for state 12: -0.18095625 au
<S**2> : 1.0000
S( 1) --> S( 1) amplitude = 0.3137 alpha
S( 1) --> V( 1) amplitude = 0.9189 alpha
Excited state 13: excitation energy (eV) = 22.0443
Total energy for state 13: -0.06692481 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9039 alpha
S( 2) --> V( 7) amplitude = 0.4180 alpha
Excited state 14: excitation energy (eV) = 22.0443
Total energy for state 14: -0.06692481 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9039 alpha
S( 2) --> V( 6) amplitude = -0.4180 alpha
Excited state 15: excitation energy (eV) = 23.0830
Total energy for state 15: -0.02875180 au
<S**2> : 0.9862
S( 1) --> S( 2) amplitude = -0.4666 alpha
S( 1) --> V( 4) amplitude = 0.8430 alpha
S( 1) --> V( 10) amplitude = 0.1578 alpha
Excited state 16: excitation energy (eV) = 26.2379
Total energy for state 16: 0.08718685 au
<S**2> : 0.9914
S( 1) --> V( 5) amplitude = 0.3899 alpha
S( 2) --> V( 8) amplitude = 0.9064 alpha
Excited state 17: excitation energy (eV) = 27.4533
Total energy for state 17: 0.13185327 au
<S**2> : 0.9922
S( 1) --> V( 4) amplitude = -0.1673 alpha
S( 2) --> V( 9) amplitude = 0.9756 alpha
Excited state 18: excitation energy (eV) = 30.5113
Total energy for state 18: 0.24423365 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9913 alpha
Excited state 19: excitation energy (eV) = 30.5113
Total energy for state 19: 0.24423365 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9913 alpha
Excited state 20: excitation energy (eV) = 30.8712
Total energy for state 20: 0.25746026 au
<S**2> : 0.9936
S( 1) --> V( 5) amplitude = 0.9041 alpha
S( 2) --> V( 8) amplitude = -0.3887 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 4.47s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.7618 -0.2848
-- Virtual --
0.1837 0.2994 0.3781 0.3781 0.6293 0.6683 0.6683 0.9974
1.0176 1.1898 1.6079 1.6079 1.8251 1.8306 1.8306 2.0332
2.0332 2.2222 2.2222 2.3644 2.3644 2.4254 2.8638 3.0838
3.0838 3.1231 3.2320 4.2134 4.2749 4.2749 4.5482 4.5883
4.5883 5.6070 5.6070 5.7246 5.7246 6.0816 6.3073 6.3073
6.3871 6.3871 7.4078 7.4078 7.5660 7.9587 7.9587 7.9839
7.9839 8.2155 8.2155 8.3532 8.3532 8.7917 8.8139 9.3884
9.4577 9.4577 9.5630 9.6481 9.6481 10.1555 10.1894 10.1894
10.7707 13.1306 22.4820 26.2107
--------------------------------------------------------------
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 -2.6243 XY 0.0000 YY -2.6243
XZ -0.0000 YZ -0.0000 ZZ -5.2090
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 -3.4207 XXXY 0.0000 XXYY -1.1402
XYYY 0.0000 YYYY -3.4207 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -3.2740 XYZZ 0.0000 YYZZ -3.2740
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -17.0424
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:042020ThuDec311:44:042020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1\\HF=-0.877036452\\@
Total job time: 9.29s(wall), 3.63s(cpu)
Thu Dec 3 11:44:04 2020
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************