sfBSE/output/H2/SF-CIS/h2_sf_cis_2.25.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_2.25.inp
qchem h2_2.25.inp_47741.0 /mnt/beegfs/tmpdir/qchem47741/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.25.inp_47741.0 /mnt/beegfs/tmpdir/qchem47741/
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 16:43:57 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem47741//
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 2.25
$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 -1.1250000000
2 H 0.0000000000 0.0000000000 1.1250000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.23518987 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) 2.250000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 1.69E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000027 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 0.1712250228 8.32e-04
2 25.3594026258 2.03e-01
3 25.2990388976 2.03e-01
4 25.3032245175 2.03e-01
5 25.2917179708 2.03e-01
6 25.2917524105 2.03e-01
7 25.2965735555 2.03e-01
8 25.2955650557 2.03e-01
9 25.2771037261 2.03e-01
10 25.2795765763 2.03e-01
11 25.2976633279 2.03e-01
12 25.2606202530 2.03e-01
13 25.2616648755 2.03e-01
14 25.2858066152 2.03e-01
15 25.2927688815 2.03e-01
16 25.2933349767 2.03e-01
17 -0.9810640111 2.22e-03
18 -0.9933456404 7.95e-04
19 -0.9945537446 1.39e-04
20 -0.9946600278 1.94e-05
21 -0.9946634240 2.21e-06
22 -0.9946634661 1.38e-07
23 -0.9946634662 2.39e-08
24 -0.9946634662 2.48e-09
25 -0.9946634662 4.90e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.22s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9946634662
Total energy in the final basis set = -0.9946634662
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 0.105317 0.008410
2 0 20 0.008168 0.001089
3 0 20 0.000361 0.000044
4 20 0 0.000006 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.3680
Total energy for state 1: -1.00818617 au
<S**2> : 0.0013
S( 1) --> S( 2) amplitude = -0.4648 alpha
S( 1) --> V( 2) amplitude = 0.2821 alpha
S( 2) --> S( 1) amplitude = 0.7706 alpha
S( 2) --> V( 1) amplitude = 0.3018 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99466347 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6423 alpha
S( 1) --> V( 1) amplitude = 0.2740 alpha
S( 2) --> S( 2) amplitude = -0.6130 alpha
S( 2) --> V( 2) amplitude = 0.3430 alpha
Excited state 3: excitation energy (eV) = 8.9908
Total energy for state 3: -0.66425911 au
<S**2> : 0.1753
S( 1) --> S( 1) amplitude = 0.6901 alpha
S( 1) --> V( 5) amplitude = -0.1745 alpha
S( 2) --> S( 2) amplitude = 0.6889 alpha
Excited state 4: excitation energy (eV) = 9.4485
Total energy for state 4: -0.64743614 au
<S**2> : 0.2260
S( 1) --> S( 2) amplitude = 0.7127 alpha
S( 1) --> V( 2) amplitude = -0.2499 alpha
S( 2) --> S( 1) amplitude = 0.6032 alpha
S( 2) --> V( 5) amplitude = -0.2098 alpha
Excited state 5: excitation energy (eV) = 12.6104
Total energy for state 5: -0.53123928 au
<S**2> : 0.9586
S( 1) --> S( 2) amplitude = 0.4172 alpha
S( 1) --> V( 2) amplitude = 0.3820 alpha
S( 2) --> S( 1) amplitude = -0.2002 alpha
S( 2) --> V( 1) amplitude = 0.7757 alpha
Excited state 6: excitation energy (eV) = 12.7291
Total energy for state 6: -0.52687674 au
<S**2> : 0.9919
S( 1) --> S( 1) amplitude = -0.3111 alpha
S( 1) --> V( 1) amplitude = 0.5359 alpha
S( 2) --> S( 2) amplitude = 0.3293 alpha
S( 2) --> V( 2) amplitude = 0.6912 alpha
Excited state 7: excitation energy (eV) = 15.4984
Total energy for state 7: -0.42510942 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = -0.4213 alpha
S( 2) --> V( 4) amplitude = 0.9034 alpha
Excited state 8: excitation energy (eV) = 15.4984
Total energy for state 8: -0.42510942 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.4213 alpha
S( 2) --> V( 3) amplitude = 0.9034 alpha
Excited state 9: excitation energy (eV) = 16.3198
Total energy for state 9: -0.39492360 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7659 alpha
S( 2) --> V( 7) amplitude = -0.6371 alpha
Excited state 10: excitation energy (eV) = 16.3198
Total energy for state 10: -0.39492360 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.7659 alpha
S( 2) --> V( 6) amplitude = 0.6371 alpha
Excited state 11: excitation energy (eV) = 16.7751
Total energy for state 11: -0.37819053 au
<S**2> : 0.9510
S( 1) --> S( 2) amplitude = 0.2811 alpha
S( 1) --> V( 8) amplitude = 0.2213 alpha
S( 2) --> V( 5) amplitude = 0.9186 alpha
Excited state 12: excitation energy (eV) = 17.5976
Total energy for state 12: -0.34796327 au
<S**2> : 0.9808
S( 1) --> V( 1) amplitude = 0.6631 alpha
S( 1) --> V( 5) amplitude = -0.4852 alpha
S( 2) --> S( 2) amplitude = -0.1697 alpha
S( 2) --> V( 2) amplitude = -0.5085 alpha
Excited state 13: excitation energy (eV) = 18.2594
Total energy for state 13: -0.32364212 au
<S**2> : 0.8804
S( 1) --> V( 2) amplitude = 0.8126 alpha
S( 2) --> V( 1) amplitude = -0.5254 alpha
S( 2) --> V( 5) amplitude = -0.1564 alpha
Excited state 14: excitation energy (eV) = 18.6344
Total energy for state 14: -0.30986293 au
<S**2> : 0.8689
S( 1) --> V( 1) amplitude = 0.4182 alpha
S( 1) --> V( 5) amplitude = 0.7772 alpha
S( 2) --> V( 2) amplitude = -0.3276 alpha
S( 2) --> V( 8) amplitude = 0.3100 alpha
Excited state 15: excitation energy (eV) = 22.6477
Total energy for state 15: -0.16237531 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.6406 alpha
S( 2) --> V( 7) amplitude = 0.7669 alpha
Excited state 16: excitation energy (eV) = 22.6477
Total energy for state 16: -0.16237531 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = -0.6406 alpha
S( 2) --> V( 6) amplitude = 0.7669 alpha
Excited state 17: excitation energy (eV) = 23.6317
Total energy for state 17: -0.12621558 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9031 alpha
S( 2) --> V( 4) amplitude = 0.4255 alpha
Excited state 18: excitation energy (eV) = 23.6317
Total energy for state 18: -0.12621558 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9031 alpha
S( 2) --> V( 3) amplitude = -0.4255 alpha
Excited state 19: excitation energy (eV) = 26.8439
Total energy for state 19: -0.00816730 au
<S**2> : 0.9960
S( 1) --> V( 5) amplitude = -0.3292 alpha
S( 2) --> V( 8) amplitude = 0.9232 alpha
Excited state 20: excitation energy (eV) = 28.6821
Total energy for state 20: 0.05938488 au
<S**2> : 0.9960
S( 1) --> V( 8) amplitude = 0.9417 alpha
S( 2) --> V( 5) amplitude = -0.2277 alpha
S( 2) --> V( 9) amplitude = 0.1869 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
System time 0.00s
Wall time 1.69s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5402 -0.4616
-- Virtual --
0.2436 0.2583 0.4253 0.4253 0.4274 0.5396 0.5396 0.7659
1.0919 1.1746 1.7936 1.7936 1.8406 1.8454 1.8454 1.9041
1.9979 1.9979 2.0070 2.0572 2.0572 2.0793 2.0793 2.2053
2.2053 2.6600 3.0882 3.0903 4.3600 4.4165 4.4165 4.4685
4.4685 4.6998 6.0385 6.0487 6.0487 6.0547 6.0547 6.0565
6.0565 6.0566 6.0566 6.0573 6.0573 6.0715 6.0715 6.1313
8.0308 8.0659 8.0659 8.1161 8.1161 8.1309 8.1309 8.2083
8.2083 8.5535 9.6271 9.6656 9.6675 9.6918 9.6918 9.7250
9.7250 9.8916 22.2640 22.9154
--------------------------------------------------------------
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 -2.6287 XY 0.0000 YY -2.6287
XZ -0.0000 YZ 0.0000 ZZ -3.0112
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 -3.2049 XXXY 0.0000 XXYY -1.0683
XYYY 0.0000 YYYY -3.2049 XXXZ -0.0000
XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000
XXZZ -4.6056 XYZZ 0.0000 YYZZ -4.6056
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.0260
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:012021FriJan2216:44:012021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.25\\HF=-0.994663466\\@
Total job time: 4.39s(wall), 3.37s(cpu)
Fri Jan 22 16:44:01 2021
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* Thank you very much for using Q-Chem. Have a nice day. *
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