sfBSE/output/H2/SF-CIS/h2_sf_cis_3,55.log
2021-01-21 18:12:22 +01:00

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Running Job 1 of 1 h2_3,55.inp
qchem h2_3,55.inp_39330.0 /mnt/beegfs/tmpdir/qchem39330/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,55.inp_39330.0 /mnt/beegfs/tmpdir/qchem39330/
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 11:50:48 2020
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39330//
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 3.55
$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 -1.7750000000
2 H 0.0000000000 0.0000000000 1.7750000000
----------------------------------------------------------------
Molecular Point Group D*h NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.14906400 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) 3.550000
A cutoff of 1.0D-12 yielded 190 shell pairs
There are 2245 function pairs
Smallest overlap matrix eigenvalue = 1.79E-03
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01
Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = -0.0000000007 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 0.0925614617 7.56e-04
2 24.7709893322 2.03e-01
3 24.7107565828 2.03e-01
4 24.7149045949 2.03e-01
5 24.7045026458 2.03e-01
6 24.7032090167 2.03e-01
7 24.7087819191 2.03e-01
8 24.7031387814 2.03e-01
9 24.7109064457 2.03e-01
10 24.7847319773 2.03e-01
11 24.8686943855 2.03e-01
12 24.9360997955 2.03e-01
13 24.9751602874 2.03e-01
14 25.0011032331 2.03e-01
15 25.0353719488 2.03e-01
16 25.0326476940 2.03e-01
17 -0.9800057522 2.45e-03
18 -0.9992526373 3.51e-04
19 -0.9997706283 4.98e-05
20 -0.9997802234 4.65e-06
21 -0.9997803826 3.69e-07
22 -0.9997803836 1.76e-08
23 -0.9997803836 2.07e-09
24 -0.9997803836 1.39e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.70s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997803836
Total energy in the final basis set = -0.9997803836
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 0.088795 0.008242
2 0 20 0.005912 0.000599
3 2 18 0.000209 0.000023
4 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) = -0.0074
Total energy for state 1: -1.00005114 au
<S**2> : 0.0000
S( 1) --> S( 2) amplitude = 0.6139 alpha
S( 1) --> V( 2) amplitude = 0.2890 alpha
S( 2) --> S( 1) amplitude = 0.6418 alpha
S( 2) --> V( 1) amplitude = -0.3343 alpha
Excited state 2: excitation energy (eV) = -0.0000
Total energy for state 2: -0.99978038 au
<S**2> : 2.0000
S( 1) --> S( 1) amplitude = 0.6213 alpha
S( 1) --> V( 1) amplitude = -0.3260 alpha
S( 2) --> S( 2) amplitude = 0.6354 alpha
S( 2) --> V( 2) amplitude = 0.2964 alpha
Excited state 3: excitation energy (eV) = 10.5885
Total energy for state 3: -0.61065934 au
<S**2> : 0.3154
S( 1) --> S( 2) amplitude = -0.5914 alpha
S( 1) --> V( 2) amplitude = -0.1584 alpha
S( 2) --> S( 1) amplitude = 0.7545 alpha
S( 2) --> V( 1) amplitude = 0.2118 alpha
Excited state 4: excitation energy (eV) = 10.6014
Total energy for state 4: -0.61018475 au
<S**2> : 0.2938
S( 1) --> S( 1) amplitude = 0.7670 alpha
S( 1) --> V( 1) amplitude = 0.1753 alpha
S( 2) --> S( 2) amplitude = -0.5924 alpha
Excited state 5: excitation energy (eV) = 12.9322
Total energy for state 5: -0.52453000 au
<S**2> : 0.9401
S( 1) --> V( 1) amplitude = 0.5994 alpha
S( 2) --> S( 2) amplitude = 0.4823 alpha
S( 2) --> V( 2) amplitude = -0.5861 alpha
Excited state 6: excitation energy (eV) = 12.9724
Total energy for state 6: -0.52305236 au
<S**2> : 0.9108
S( 1) --> S( 2) amplitude = 0.5120 alpha
S( 1) --> V( 2) amplitude = -0.5431 alpha
S( 2) --> V( 1) amplitude = 0.6206 alpha
Excited state 7: excitation energy (eV) = 16.0258
Total energy for state 7: -0.41084254 au
<S**2> : 0.9255
S( 1) --> V( 2) amplitude = 0.3424 alpha
S( 1) --> V( 8) amplitude = 0.5065 alpha
S( 2) --> V( 1) amplitude = 0.3644 alpha
S( 2) --> V( 3) amplitude = 0.6892 alpha
Excited state 8: excitation energy (eV) = 16.1159
Total energy for state 8: -0.40753343 au
<S**2> : 0.9184
S( 1) --> V( 1) amplitude = 0.3880 alpha
S( 1) --> V( 3) amplitude = 0.6632 alpha
S( 2) --> V( 2) amplitude = 0.3318 alpha
S( 2) --> V( 8) amplitude = 0.5281 alpha
Excited state 9: excitation energy (eV) = 16.2989
Total energy for state 9: -0.40080604 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.6794 alpha
S( 2) --> V( 4) amplitude = 0.7285 alpha
Excited state 10: excitation energy (eV) = 16.2989
Total energy for state 10: -0.40080604 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.6794 alpha
S( 2) --> V( 5) amplitude = 0.7285 alpha
Excited state 11: excitation energy (eV) = 16.3078
Total energy for state 11: -0.40047823 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7010 alpha
S( 2) --> V( 6) amplitude = 0.7078 alpha
Excited state 12: excitation energy (eV) = 16.3078
Total energy for state 12: -0.40047823 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7010 alpha
S( 2) --> V( 7) amplitude = 0.7078 alpha
Excited state 13: excitation energy (eV) = 19.9776
Total energy for state 13: -0.26561633 au
<S**2> : 0.8655
S( 1) --> V( 1) amplitude = 0.5669 alpha
S( 1) --> V( 3) amplitude = -0.4247 alpha
S( 2) --> V( 2) amplitude = 0.6475 alpha
S( 2) --> V( 8) amplitude = -0.2744 alpha
Excited state 14: excitation energy (eV) = 20.0035
Total energy for state 14: -0.26466639 au
<S**2> : 0.8668
S( 1) --> V( 2) amplitude = 0.6771 alpha
S( 1) --> V( 8) amplitude = -0.2495 alpha
S( 2) --> V( 1) amplitude = 0.5410 alpha
S( 2) --> V( 3) amplitude = -0.4275 alpha
Excited state 15: excitation energy (eV) = 24.4740
Total energy for state 15: -0.10037850 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.7106 alpha
S( 2) --> V( 6) amplitude = -0.7035 alpha
Excited state 16: excitation energy (eV) = 24.4740
Total energy for state 16: -0.10037850 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.7106 alpha
S( 2) --> V( 7) amplitude = -0.7035 alpha
Excited state 17: excitation energy (eV) = 24.4847
Total energy for state 17: -0.09998321 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.7310 alpha
S( 2) --> V( 4) amplitude = -0.6824 alpha
Excited state 18: excitation energy (eV) = 24.4847
Total energy for state 18: -0.09998321 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.7310 alpha
S( 2) --> V( 5) amplitude = -0.6824 alpha
Excited state 19: excitation energy (eV) = 24.5958
Total energy for state 19: -0.09590001 au
<S**2> : 0.9951
S( 1) --> V( 3) amplitude = -0.5866 alpha
S( 2) --> V( 8) amplitude = 0.7933 alpha
Excited state 20: excitation energy (eV) = 24.6870
Total energy for state 20: -0.09255043 au
<S**2> : 0.9945
S( 1) --> V( 8) amplitude = 0.8149 alpha
S( 2) --> V( 3) amplitude = -0.5553 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.76s
System time 0.00s
Wall time 1.01s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.5053 -0.4946
-- Virtual --
0.2233 0.2630 0.4452 0.4735 0.4735 0.4832 0.4832 0.5459
1.1267 1.1301 1.7683 1.8178 1.8178 1.8335 1.8335 1.9168
2.0681 2.0681 2.0682 2.0682 2.0682 2.0682 2.0684 2.0684
2.0699 2.0785 3.0489 3.0682 4.3767 4.4230 4.4230 4.4390
4.4390 4.5269 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552
6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0552 6.0553
8.1210 8.1210 8.1211 8.1211 8.1211 8.1211 8.1211 8.1211
8.1218 8.1240 9.6359 9.6457 9.6737 9.6965 9.6965 9.7044
9.7044 9.7487 22.3236 22.5434
--------------------------------------------------------------
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 -2.6851 XY -0.0000 YY -2.6851
XZ -0.0000 YZ -0.0000 ZZ -2.7091
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 -3.3523 XXXY -0.0000 XXYY -1.1174
XYYY -0.0000 YYYY -3.3523 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -9.5912 XYZZ -0.0000 YYZZ -9.5912
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -54.2861
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:512020ThuDec311:50:512020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.55\\HF=-0.999780384\\@
Total job time: 3.33s(wall), 2.57s(cpu)
Thu Dec 3 11:50:51 2020
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* Thank you very much for using Q-Chem. Have a nice day. *
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