sfBSE/output/H2/SF-CIS/h2_sf_cis_0.75.log
2021-01-22 16:55:53 +01:00

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Running Job 1 of 1 h2_0.75.inp
qchem h2_0.75.inp_45016.0 /mnt/beegfs/tmpdir/qchem45016/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_45016.0 /mnt/beegfs/tmpdir/qchem45016/
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 16:41:39 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem45016//
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 0.75
$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 -0.3750000000
2 H 0.0000000000 0.0000000000 0.3750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.70556961 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) 0.750000
A cutoff of 1.0D-12 yielded 210 shell pairs
There are 2653 function pairs
Smallest overlap matrix eigenvalue = 3.24E-05
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000003 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 0.6006588975 1.25e-03
2 28.9051916639 1.94e-01
3 28.8979417497 1.94e-01
4 28.8971755357 1.94e-01
5 28.8942402824 1.94e-01
6 28.8963229384 1.94e-01
7 28.8964089180 1.94e-01
8 28.8963491052 1.94e-01
9 28.8921014406 1.94e-01
10 28.8911692882 1.94e-01
11 28.8912663943 1.94e-01
12 28.8910367670 1.94e-01
13 28.8911134353 1.94e-01
14 28.8912087751 1.94e-01
15 28.8922983116 1.94e-01
16 28.8919149060 1.94e-01
17 -0.7444450469 2.32e-03
18 -0.7766462976 6.56e-04
19 -0.7807036395 1.85e-04
20 -0.7810707385 3.42e-05
21 -0.7810818872 2.11e-06
22 -0.7810819350 1.97e-07
23 -0.7810819356 9.48e-08
24 -0.7810819359 3.15e-08
25 -0.7810819359 1.83e-09
26 -0.7810819359 2.05e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.35s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7810819359
Total energy in the final basis set = -0.7810819359
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 0.119693 0.009013
2 0 20 0.008203 0.000817
3 0 20 0.000310 0.000047
4 20 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-CIS Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -9.6639
Total energy for state 1: -1.13622344 au
<S**2> : 0.0193
S( 2) --> S( 1) amplitude = 0.9830 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.78108194 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6798 alpha
S( 1) --> V( 1) amplitude = 0.1762 alpha
S( 2) --> S( 2) amplitude = 0.6244 alpha
S( 2) --> V( 4) amplitude = 0.3245 alpha
Excited state 3: excitation energy (eV) = 3.4138
Total energy for state 3: -0.65562626 au
<S**2> : 0.1221
S( 1) --> S( 1) amplitude = -0.6263 alpha
S( 1) --> V( 1) amplitude = -0.2042 alpha
S( 2) --> S( 2) amplitude = 0.7426 alpha
Excited state 4: excitation energy (eV) = 4.3650
Total energy for state 4: -0.62067124 au
<S**2> : 0.9888
S( 2) --> S( 1) amplitude = -0.1544 alpha
S( 2) --> V( 1) amplitude = 0.9811 alpha
Excited state 5: excitation energy (eV) = 8.0385
Total energy for state 5: -0.48567374 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9971 alpha
Excited state 6: excitation energy (eV) = 8.0385
Total energy for state 6: -0.48567374 au
<S**2> : 1.0000
S( 2) --> V( 2) amplitude = 0.9971 alpha
Excited state 7: excitation energy (eV) = 10.6184
Total energy for state 7: -0.39086472 au
<S**2> : 0.8933
S( 1) --> S( 1) amplitude = -0.2333 alpha
S( 2) --> S( 2) amplitude = -0.2348 alpha
S( 2) --> V( 4) amplitude = 0.9376 alpha
Excited state 8: excitation energy (eV) = 15.9182
Total energy for state 8: -0.19609820 au
<S**2> : 0.8237
S( 1) --> S( 2) amplitude = -0.3527 alpha
S( 1) --> V( 4) amplitude = -0.2257 alpha
S( 2) --> V( 7) amplitude = 0.9017 alpha
Excited state 9: excitation energy (eV) = 16.6580
Total energy for state 9: -0.16890991 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.1958 alpha
S( 2) --> V( 6) amplitude = 0.9791 alpha
Excited state 10: excitation energy (eV) = 16.6580
Total energy for state 10: -0.16890991 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.1958 alpha
S( 2) --> V( 5) amplitude = 0.9791 alpha
Excited state 11: excitation energy (eV) = 19.6554
Total energy for state 11: -0.05875846 au
<S**2> : 0.1868
S( 1) --> S( 2) amplitude = 0.7943 alpha
S( 1) --> V( 4) amplitude = 0.4075 alpha
S( 2) --> V( 7) amplitude = 0.4189 alpha
Excited state 12: excitation energy (eV) = 21.7001
Total energy for state 12: 0.01638191 au
<S**2> : 0.9984
S( 1) --> S( 1) amplitude = -0.2907 alpha
S( 1) --> V( 1) amplitude = 0.9320 alpha
S( 1) --> V( 8) amplitude = -0.1607 alpha
Excited state 13: excitation energy (eV) = 24.0650
Total energy for state 13: 0.10328905 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9728 alpha
S( 2) --> V( 6) amplitude = -0.1984 alpha
Excited state 14: excitation energy (eV) = 24.0650
Total energy for state 14: 0.10328905 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9728 alpha
S( 2) --> V( 5) amplitude = -0.1984 alpha
Excited state 15: excitation energy (eV) = 24.0745
Total energy for state 15: 0.10363831 au
<S**2> : 0.9885
S( 2) --> V( 8) amplitude = 0.9846 alpha
Excited state 16: excitation energy (eV) = 25.7944
Total energy for state 16: 0.16684450 au
<S**2> : 0.9987
S( 2) --> V( 9) amplitude = 0.9855 alpha
Excited state 17: excitation energy (eV) = 27.1701
Total energy for state 17: 0.21739913 au
<S**2> : 0.9966
S( 1) --> S( 2) amplitude = -0.4765 alpha
S( 1) --> V( 4) amplitude = 0.8495 alpha
S( 1) --> V( 10) amplitude = 0.1753 alpha
Excited state 18: excitation energy (eV) = 31.5502
Total energy for state 18: 0.37836651 au
<S**2> : 0.9932
S( 2) --> V( 10) amplitude = 0.9689 alpha
Excited state 19: excitation energy (eV) = 34.3947
Total energy for state 19: 0.48290002 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9933 alpha
Excited state 20: excitation energy (eV) = 34.3947
Total energy for state 20: 0.48290002 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9933 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.03s
System time 0.00s
Wall time 1.27s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.9012 -0.2155
-- Virtual --
0.1508 0.3374 0.3623 0.3623 0.6560 0.6855 0.6855 0.9380
1.0295 1.2090 1.5509 1.5509 1.8001 1.8001 1.9394 2.0831
2.0831 2.4018 2.4018 2.4373 2.4373 2.5369 2.7635 3.1314
3.1794 3.1794 3.3333 4.0850 4.0850 4.3572 4.7643 4.7643
4.9456 5.5211 5.5211 6.0132 6.0132 6.5719 6.5719 7.2061
7.2061 7.4076 7.4935 7.4935 7.5008 7.5008 7.5837 7.8007
7.8007 8.1378 8.1378 8.5364 8.9384 8.9384 9.2965 9.3895
9.6115 9.6115 9.6738 9.6738 9.8468 12.2333 12.4692 12.4692
12.7557 15.9209 25.3844 25.7388
--------------------------------------------------------------
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 -2.9479 XY 0.0000 YY -2.9479
XZ 0.0000 YZ 0.0000 ZZ -6.7980
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 -4.5531 XXXY 0.0000 XXYY -1.5177
XYYY 0.0000 YYYY -4.5531 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -4.4181 XYZZ 0.0000 YYZZ -4.4181
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.6068
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:432021FriJan2216:41:432021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.75\\HF=-0.781081936\\@
Total job time: 3.98s(wall), 3.50s(cpu)
Fri Jan 22 16:41:43 2021
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