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Running Job 1 of 1 be_wb97x_d.inp
qchem be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_wb97x_d.inp_44611.0 /mnt/beegfs/tmpdir/qchem44611/
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 Feb 26 13:10:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem44611//
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: 6
NElect 4
Mult 3
Checking the input file for inconsistencies... ...done.
--------------------------------------------------------------
User input:
--------------------------------------------------------------
$comment
SF-wB97X-D
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = wB97X-D
BASIS = 6-31G
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
N_FROZEN_CORE = 0
$end
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Be 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Molecular Point Group Kh NOp =***
Largest Abelian Subgroup D2h NOp = 1
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 3 alpha and 1 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 6-31G
There are 3 shells and 9 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-12 yielded 6 shell pairs
There are 57 function pairs
Smallest overlap matrix eigenvalue = 1.29E-01
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 4.000000 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
-----------------------------------------------------------------------
Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF
Correlation: 1.0000 wB97X-D
Using SG-2 standard quadrature grid
Dispersion: Grimme D
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -14.6614436741 2.99e-03
2 -14.5700690913 6.29e-03
3 -14.5726634607 5.00e-03
4 -14.5771077871 8.53e-04
5 -14.5772098334 5.53e-05
6 -14.5772104500 1.06e-05
7 -14.5772104686 1.34e-06
8 -14.5772104689 1.46e-07
9 -14.5772104689 2.42e-08
10 -14.5772104689 1.15e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 0.28s wall 1.00s
<S^2> = 2.000015379
SCF energy in the final basis set = -14.5772104689
Total energy in the final basis set = -14.5772104689
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 16 4 0.031755 0.007913
2 20 0 0.000000 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = 9.5233
Total energy for state 1: -14.22723397 au
<S**2> : 0.0057
S( 2) --> S( 1) amplitude = 0.9947 alpha
Excited state 2: excitation energy (eV) = 11.9782
Total energy for state 2: -14.13702004 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9898 alpha
Excited state 3: excitation energy (eV) = 11.9782
Total energy for state 3: -14.13702004 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9898 alpha
Excited state 4: excitation energy (eV) = 12.8604
Total energy for state 4: -14.10459945 au
<S**2> : 1.8672
S( 1) --> S( 1) amplitude = 0.8579 alpha
S( 2) --> V( 2) amplitude = 0.4968 alpha
Excited state 5: excitation energy (eV) = 14.2400
Total energy for state 5: -14.05389880 au
<S**2> : 0.1472
S( 1) --> S( 1) amplitude = -0.5059 alpha
S( 2) --> V( 2) amplitude = 0.8533 alpha
Excited state 6: excitation energy (eV) = 15.5871
Total energy for state 6: -14.00439491 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9870 alpha
S( 1) --> V( 4) amplitude = 0.1610 alpha
Excited state 7: excitation energy (eV) = 15.5871
Total energy for state 7: -14.00439491 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9870 alpha
S( 1) --> V( 3) amplitude = -0.1610 alpha
Excited state 8: excitation energy (eV) = 16.5992
Total energy for state 8: -13.96720153 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9898 alpha
Excited state 9: excitation energy (eV) = 16.5992
Total energy for state 9: -13.96720153 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9898 alpha
Excited state 10: excitation energy (eV) = 17.7706
Total energy for state 10: -13.92415133 au
<S**2> : 0.0398
S( 1) --> V( 2) amplitude = 0.9818 alpha
S( 1) --> V( 5) amplitude = -0.1638 alpha
Excited state 11: excitation energy (eV) = 17.9250
Total energy for state 11: -13.91847871 au
<S**2> : 0.9873
S( 2) --> V( 2) amplitude = 0.1561 alpha
S( 2) --> V( 5) amplitude = 0.9810 alpha
Excited state 12: excitation energy (eV) = 18.9753
Total energy for state 12: -13.87988187 au
<S**2> : 0.9865
S( 1) --> V( 5) amplitude = 0.1941 alpha
S( 2) --> V( 6) amplitude = 0.9776 alpha
Excited state 13: excitation energy (eV) = 20.1884
Total energy for state 13: -13.83529990 au
<S**2> : 1.0001
S( 1) --> V( 1) amplitude = -0.1610 alpha
S( 1) --> V( 4) amplitude = 0.9870 alpha
Excited state 14: excitation energy (eV) = 20.1884
Total energy for state 14: -13.83529990 au
<S**2> : 1.0001
S( 1) --> S( 2) amplitude = 0.1610 alpha
S( 1) --> V( 3) amplitude = 0.9870 alpha
Excited state 15: excitation energy (eV) = 21.8720
Total energy for state 15: -13.77342948 au
<S**2> : 0.9681
S( 1) --> V( 2) amplitude = 0.1740 alpha
S( 1) --> V( 5) amplitude = 0.9668 alpha
S( 2) --> V( 6) amplitude = -0.1869 alpha
Excited state 16: excitation energy (eV) = 22.8132
Total energy for state 16: -13.73884019 au
<S**2> : 0.9984
S( 1) --> V( 6) amplitude = 0.9911 alpha
Excited state 17: excitation energy (eV) = 117.0778
Total energy for state 17: -10.27467871 au
<S**2> : 1.0001
D( 1) --> S( 1) amplitude = 0.9878
D( 1) --> V( 6) amplitude = -0.1557
Excited state 18: excitation energy (eV) = 119.7156
Total energy for state 18: -10.17774124 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9394
D( 1) --> V( 4) amplitude = 0.3428
Excited state 19: excitation energy (eV) = 119.7156
Total energy for state 19: -10.17774123 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9394
D( 1) --> V( 3) amplitude = -0.3428
Excited state 20: excitation energy (eV) = 121.8872
Total energy for state 20: -10.09793827 au
<S**2> : 1.0011
D( 1) --> V( 2) amplitude = 0.9239
D( 1) --> V( 5) amplitude = -0.3826
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.26s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.2016 -0.3436 -0.2033
-- Virtual --
0.0139 0.0139 0.3422 0.3638 0.3638 0.3740
Beta MOs
-- Occupied --
-4.1883
-- Virtual --
0.3666 0.4389 0.4389 0.5155 0.6232 0.6232 0.6834 0.7062
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 Be -0.000000 2.000000
--------------------------------------------------------
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 -5.8954 XY 0.0000 YY -10.7261
XZ 0.0000 YZ -0.0000 ZZ -5.8954
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 -11.4948 XXXY 0.0000 XXYY -6.8803
XYYY 0.0000 YYYY -29.7870 XXXZ 0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -3.8316 XYZZ 0.0000 YYZZ -6.8803
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -11.4948
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 32.544 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 32.544 cal/mol.K
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31G\e1(3)\emonino\FriFeb2613:10:172021FriFeb2613:10:172021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 2.50s(wall), 0.39s(cpu)
Fri Feb 26 13:10:17 2021
*************************************************************
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* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
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