PTEROSOR/sfBSE
10
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
4fe6a6451b
sfBSE/output/Be/be_cam_b3lyp.log

388 lines
16 KiB
Plaintext
Raw Blame History

Running Job 1 of 1 be_cam_b3lyp.inp
qchem be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_cam_b3lyp.inp_20662.0 /mnt/beegfs/tmpdir/qchem20662/
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 Tue Feb 23 09:06:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20662//
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-CAM-B3LYP
$end
$molecule
0 3
Be 0 0 0
$end
$rem
JOBTYPE = sp
METHOD = CAM-B3LYP
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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF
Correlation: 0.1900 VWN5 + 0.8100 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -14.6442709570 5.36e-03
2 -14.5450795886 5.84e-03
3 -14.5497652022 3.29e-03
4 -14.5519449588 2.43e-04
5 -14.5519535984 6.67e-05
6 -14.5519544963 2.67e-06
7 -14.5519544977 2.71e-08
8 -14.5519544977 3.75e-09
9 -14.5519544977 1.15e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 0.12s wall 0.00s
<S^2> = 2.000000107
SCF energy in the final basis set = -14.5519544977
Total energy in the final basis set = -14.5519544977
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 0.037936 0.008732
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) = -2.2319
Total energy for state 1: -14.63397498 au
<S**2> : 0.0014
S( 2) --> S( 1) amplitude = 0.9950 alpha
Excited state 2: excitation energy (eV) = 0.9546
Total energy for state 2: -14.51687236 au
<S**2> : 1.9597
S( 1) --> S( 1) amplitude = 0.7955 alpha
S( 2) --> V( 2) amplitude = -0.6001 alpha
Excited state 3: excitation energy (eV) = 1.2202
Total energy for state 3: -14.50711271 au
<S**2> : 1.0000
S( 2) --> V( 1) amplitude = 0.9956 alpha
Excited state 4: excitation energy (eV) = 1.2202
Total energy for state 4: -14.50711271 au
<S**2> : 1.0000
S( 2) --> S( 2) amplitude = 0.9956 alpha
Excited state 5: excitation energy (eV) = 2.3221
Total energy for state 5: -14.46661970 au
<S**2> : 0.0432
S( 1) --> S( 1) amplitude = 0.6027 alpha
S( 2) --> V( 2) amplitude = 0.7941 alpha
Excited state 6: excitation energy (eV) = 4.7882
Total energy for state 6: -14.37599133 au
<S**2> : 1.0000
S( 1) --> V( 1) amplitude = 0.9947 alpha
Excited state 7: excitation energy (eV) = 4.7882
Total energy for state 7: -14.37599133 au
<S**2> : 1.0000
S( 1) --> S( 2) amplitude = 0.9947 alpha
Excited state 8: excitation energy (eV) = 5.7016
Total energy for state 8: -14.34242556 au
<S**2> : 0.0081
S( 1) --> V( 2) amplitude = 0.9912 alpha
Excited state 9: excitation energy (eV) = 9.5378
Total energy for state 9: -14.20144681 au
<S**2> : 1.0000
S( 2) --> V( 4) amplitude = 0.9956 alpha
Excited state 10: excitation energy (eV) = 9.5378
Total energy for state 10: -14.20144681 au
<S**2> : 1.0000
S( 2) --> V( 3) amplitude = 0.9956 alpha
Excited state 11: excitation energy (eV) = 9.9622
Total energy for state 11: -14.18584942 au
<S**2> : 0.9976
S( 2) --> V( 5) amplitude = 0.9878 alpha
Excited state 12: excitation energy (eV) = 10.6507
Total energy for state 12: -14.16054719 au
<S**2> : 0.9982
S( 1) --> V( 5) amplitude = 0.1712 alpha
S( 2) --> V( 6) amplitude = 0.9836 alpha
Excited state 13: excitation energy (eV) = 13.1320
Total energy for state 13: -14.06936223 au
<S**2> : 1.0000
S( 1) --> V( 4) amplitude = 0.9947 alpha
Excited state 14: excitation energy (eV) = 13.1320
Total energy for state 14: -14.06936223 au
<S**2> : 1.0000
S( 1) --> V( 3) amplitude = 0.9947 alpha
Excited state 15: excitation energy (eV) = 13.9190
Total energy for state 15: -14.04044059 au
<S**2> : 0.9924
S( 1) --> V( 5) amplitude = 0.9798 alpha
S( 2) --> V( 6) amplitude = -0.1713 alpha
Excited state 16: excitation energy (eV) = 14.4877
Total energy for state 16: -14.01954043 au
<S**2> : 0.9995
S( 1) --> V( 6) amplitude = 0.9907 alpha
Excited state 17: excitation energy (eV) = 104.9796
Total energy for state 17: -10.69402351 au
<S**2> : 1.0008
D( 1) --> S( 1) amplitude = 0.9928
Excited state 18: excitation energy (eV) = 108.5118
Total energy for state 18: -10.56421928 au
<S**2> : 2.0000
D( 1) --> V( 1) amplitude = 0.9784
D( 1) --> V( 4) amplitude = -0.2069
Excited state 19: excitation energy (eV) = 108.5118
Total energy for state 19: -10.56421927 au
<S**2> : 2.0000
D( 1) --> S( 2) amplitude = 0.9784
D( 1) --> V( 3) amplitude = -0.2069
Excited state 20: excitation energy (eV) = 109.4347
Total energy for state 20: -10.53030466 au
<S**2> : 1.0004
D( 1) --> V( 2) amplitude = 0.9777
D( 1) --> V( 5) amplitude = 0.2099
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.02s
System time 0.00s
Wall time 0.06s
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-4.1706 -0.3201 -0.1809
-- Virtual --
-0.0060 -0.0060 0.3108 0.3302 0.3302 0.3486
Beta MOs
-- Occupied --
-4.1493
-- Virtual --
-0.0808 0.0328 0.0328 0.0619 0.3369 0.3369 0.3647 0.3785
--------------------------------------------------------------
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 -5.7905 XY -0.0000 YY -10.4667
XZ 0.0000 YZ 0.0000 ZZ -5.7905
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 -11.1269 XXXY -0.0000 XXYY -6.5910
XYYY -0.0000 YYYY -28.4191 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -3.7090 XYZZ -0.0000 YYZZ -6.5910
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.1269
-----------------------------------------------------------------
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\TueFeb2309:06:242021TueFeb2309:06:242021\0\\#,ProcedureUnspecified,6-31G,\\0,3\Be\\\@
Total job time: 0.47s(wall), 0.21s(cpu)
Tue Feb 23 09:06:24 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Reference in New Issue View Git Blame Copy Permalink