300 lines
13 KiB
Plaintext
300 lines
13 KiB
Plaintext
|
|
Running Job 1 of 1 AVQZ/CBD_sf_td_m06_2x_avqz.inp
|
|
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_m06_2x_avqz.inp_17057.0 /mnt/beegfs/tmpdir/qchem17057/
|
|
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 Mon Feb 1 10:23:07 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem17057//
|
|
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: 30
|
|
NElect 28
|
|
Mult 3
|
|
|
|
Checking the input file for inconsistencies... ...done.
|
|
|
|
--------------------------------------------------------------
|
|
User input:
|
|
--------------------------------------------------------------
|
|
$comment
|
|
SF-M06-2X
|
|
$end
|
|
|
|
$molecule
|
|
0 3
|
|
C -1.47868321 -1.27004715 0.00000000
|
|
C 1.47868321 -1.27004715 0.00000000
|
|
C -1.47868321 1.27004715 0.00000000
|
|
C 1.47868321 1.27004715 0.00000000
|
|
H -2.91448237 -2.70994518 -0.00000000
|
|
H 2.91448237 -2.70994518 0.00000000
|
|
H -2.91448237 2.70994518 0.00000000
|
|
H 2.91448237 2.70994518 -0.00000000
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = M06-2X
|
|
BASIS = aug-cc-pVQZ
|
|
SCF_CONVERGENCE = 9
|
|
THRESH = 12
|
|
MAX_SCF_CYCLES = 100
|
|
MAX_CIS_CYCLES = 100
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
CIS_N_ROOTS = 20
|
|
CIS_SINGLETS = TRUE
|
|
CIS_TRIPLETS = TRUE
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 1.4786832100 1.2700471500 -0.0000000000
|
|
2 C -1.4786832100 1.2700471500 0.0000000000
|
|
3 C 1.4786832100 -1.2700471500 -0.0000000000
|
|
4 C -1.4786832100 -1.2700471500 0.0000000000
|
|
5 H 2.9144823700 2.7099451800 -0.0000000000
|
|
6 H -2.9144823700 2.7099451800 0.0000000000
|
|
7 H 2.9144823700 -2.7099451800 -0.0000000000
|
|
8 H -2.9144823700 -2.7099451800 0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D2h NOp = 8
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 52.30311973 hartrees
|
|
There are 15 alpha and 13 beta electrons
|
|
Requested basis set is aug-cc-pVQZ
|
|
There are 136 shells and 504 basis functions
|
|
|
|
Total QAlloc Memory Limit 5000 MB
|
|
Mega-Array Size 188 MB
|
|
MEM_STATIC part 192 MB
|
|
|
|
Distance Matrix (Angstroms)
|
|
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
|
|
C ( 2) 2.957366
|
|
C ( 3) 2.540094 3.898473
|
|
C ( 4) 3.898473 2.540094 2.957366
|
|
H ( 5) 2.033427 4.623117 4.231059 5.927921
|
|
H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965
|
|
H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400
|
|
H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890
|
|
H ( 7)
|
|
H ( 8) 5.828965
|
|
|
|
A cutoff of 1.0D-12 yielded 7720 shell pairs
|
|
There are 105568 function pairs ( 171016 Cartesian)
|
|
Smallest overlap matrix eigenvalue = 3.74E-05
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000080 hartrees
|
|
Guess from superposition of atomic densities
|
|
Warning: Energy on first SCF cycle will be non-variational
|
|
SAD guess density has 28.000000 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: 0.5400 Hartree-Fock + 1.0000 M06-2X
|
|
Correlation: 1.0000 M06-2X
|
|
Using SG-3 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 -152.4664951920 7.63e-04
|
|
2 -153.2630429750 7.81e-04
|
|
3 -153.3457365466 5.16e-04
|
|
4 -153.4074118416 8.95e-05
|
|
5 -153.4099422880 2.99e-05
|
|
6 -153.4108519253 2.59e-05
|
|
7 -153.4114524168 2.66e-05
|
|
8 -153.4066969866 2.22e-05
|
|
9 -153.4053293962 2.06e-05
|
|
10 -153.4041087979 1.41e-05
|
|
11 -153.4006592748 5.88e-05
|
|
12 -153.4014302716 4.99e-05
|
|
13 -153.4013655578 5.05e-05
|
|
14 -153.4017146522 4.77e-05
|
|
15 -153.4017436312 4.79e-05
|
|
16 -153.4018516696 4.74e-05
|
|
17 -153.4015287671 5.08e-05
|
|
18 -153.4014290354 5.07e-05
|
|
19 -153.4015452554 4.85e-05
|
|
20 -153.4014296515 4.97e-05
|
|
21 -153.4015441216 4.70e-05
|
|
22 -153.4015486811 4.91e-05
|
|
23 -153.4022707269 3.83e-05
|
|
24 -153.4023384568 3.83e-05
|
|
25 -153.4037389501 2.72e-05
|
|
26 -153.4022731853 2.85e-05
|
|
27 -153.3997374669 5.09e-05
|
|
28 -153.3998857016 5.07e-05
|
|
29 -153.4003091735 4.97e-05
|
|
30 -153.4002834138 4.94e-05
|
|
31 -153.3998843985 5.43e-05
|
|
32 -153.3996944067 5.62e-05
|
|
33 -153.3995893939 5.72e-05
|
|
34 -153.3996892292 5.62e-05
|
|
35 -153.3992408465 6.05e-05
|
|
36 -153.3993911579 5.91e-05
|
|
37 -153.3993940987 5.89e-05
|
|
38 -153.3998599548 5.37e-05
|
|
39 -153.3998137414 5.44e-05
|
|
40 -153.3976356338 7.62e-05
|
|
41 -153.4058531945 6.59e-05
|
|
42 -153.4010309187 4.30e-05
|
|
43 -153.4011394040 4.21e-05
|
|
44 -153.4012547840 3.98e-05
|
|
45 -153.4012574155 3.98e-05
|
|
46 -153.4012422436 3.99e-05
|
|
47 -153.4011065662 4.07e-05
|
|
48 -153.4014599390 3.89e-05
|
|
49 -153.4020474150 3.91e-05
|
|
50 -153.4021360841 3.88e-05
|
|
51 -153.4021219078 3.86e-05
|
|
52 -153.4020867932 3.85e-05
|
|
53 -153.4020614118 3.87e-05
|
|
54 -153.4016655533 3.93e-05
|
|
55 -153.4016673067 3.93e-05
|
|
56 -153.4022233268 4.00e-05
|
|
57 -153.4020477330 3.77e-05
|
|
58 -153.4024948719 3.58e-05
|
|
59 -153.4021188322 3.88e-05
|
|
60 -153.4022930315 3.80e-05
|
|
61 -153.4023530092 3.71e-05
|
|
62 -153.4023274334 3.75e-05
|
|
63 -153.4034484921 3.24e-05
|
|
64 -153.4032745420 2.51e-05
|
|
65 -153.4030991199 2.52e-05
|
|
66 -153.4022841959 2.92e-05
|
|
67 -153.4023634565 2.89e-05
|
|
68 -153.4023600627 2.88e-05
|
|
69 -153.4026306159 2.68e-05
|
|
70 -153.4024282360 2.59e-05
|
|
71 -153.4026339053 2.53e-05
|
|
72 -153.4014732159 3.33e-05
|
|
73 -153.4032177386 4.03e-05
|
|
74 -153.4027865030 3.74e-05
|
|
75 -153.4031424987 4.15e-05
|
|
76 -153.4028040513 4.05e-05
|
|
77 -153.4026099376 4.03e-05
|
|
78 -153.4039329065 4.54e-05
|
|
79 -153.4039414897 5.11e-05
|
|
80 -153.4038875846 5.12e-05
|
|
81 -153.4038633815 5.11e-05
|
|
82 -153.4035701306 4.66e-05
|
|
83 -153.4036181348 4.81e-05
|
|
84 -153.4038693193 5.16e-05
|
|
85 -153.4039013693 5.29e-05
|
|
86 -153.4037709425 4.96e-05
|
|
87 -153.4031015982 4.63e-05
|
|
88 -153.4029416579 2.69e-05
|
|
89 -153.4038610351 2.96e-05
|
|
90 -153.4027637810 3.05e-05
|
|
91 -153.4027707344 1.85e-05
|
|
92 -153.4025493385 1.52e-05
|
|
93 -153.4012500218 2.07e-05
|
|
94 -153.4064957349 8.33e-05
|
|
95 -153.4068556220 9.41e-05
|
|
96 -153.4062725935 8.67e-05
|
|
97 -153.4062031878 8.55e-05
|
|
98 -153.4056959576 7.76e-05
|
|
99 -153.4053919492 7.25e-05
|
|
100 -153.4059272578 8.15e-05
|
|
gen_scfman_exception: SCF failed to converge
|
|
|
|
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 183:
|
|
|
|
Error in gen_scfman
|
|
|
|
|
|
Please submit a crash report at q-chem.com/reporter
|
|
|
|
|