670 lines
33 KiB
Plaintext
670 lines
33 KiB
Plaintext
|
|
||
|
|
Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp
|
||
|
|
qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0
|
||
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/
|
||
|
|
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 8 11:30:41 2021
|
||
|
|
|
||
|
|
Host:
|
||
|
|
0
|
||
|
|
|
||
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem32997//
|
||
|
|
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
|
||
|
|
Core orbitals will be frozen
|
||
|
|
|
||
|
|
Checking the input file for inconsistencies... ...done.
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
User input:
|
||
|
|
--------------------------------------------------------------
|
||
|
|
$comment
|
||
|
|
EOM-SF-CCSD
|
||
|
|
$end
|
||
|
|
|
||
|
|
$molecule
|
||
|
|
0 3
|
||
|
|
C -0.78248546 -0.67208001 0.00000000
|
||
|
|
C 0.78248546 -0.67208001 0.00000000
|
||
|
|
C -0.78248546 0.67208001 0.00000000
|
||
|
|
C 0.78248546 0.67208001 0.00000000
|
||
|
|
H -1.54227765 -1.43404123 -0.00000000
|
||
|
|
H 1.54227765 -1.43404123 0.00000000
|
||
|
|
H -1.54227765 1.43404123 0.00000000
|
||
|
|
H 1.54227765 1.43404123 -0.00000000
|
||
|
|
$end
|
||
|
|
|
||
|
|
$rem
|
||
|
|
JOBTYPE = sp
|
||
|
|
METHOD = eom-ccsd
|
||
|
|
BASIS = aug-cc-pVDZ
|
||
|
|
SCF_CONVERGENCE = 9
|
||
|
|
SF_STATES = [2,2,0,0,0,0,0,0]
|
||
|
|
UNRESTRICTED = TRUE
|
||
|
|
RPA = FALSE
|
||
|
|
$end
|
||
|
|
--------------------------------------------------------------
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Standard Nuclear Orientation (Angstroms)
|
||
|
|
I Atom X Y Z
|
||
|
|
----------------------------------------------------------------
|
||
|
|
1 C 0.7824854600 0.6720800100 -0.0000000000
|
||
|
|
2 C -0.7824854600 0.6720800100 0.0000000000
|
||
|
|
3 C 0.7824854600 -0.6720800100 -0.0000000000
|
||
|
|
4 C -0.7824854600 -0.6720800100 0.0000000000
|
||
|
|
5 H 1.5422776500 1.4340412300 -0.0000000000
|
||
|
|
6 H -1.5422776500 1.4340412300 0.0000000000
|
||
|
|
7 H 1.5422776500 -1.4340412300 -0.0000000000
|
||
|
|
8 H -1.5422776500 -1.4340412300 0.0000000000
|
||
|
|
----------------------------------------------------------------
|
||
|
|
Molecular Point Group D2h NOp = 8
|
||
|
|
Largest Abelian Subgroup D2h NOp = 8
|
||
|
|
Nuclear Repulsion Energy = 98.83857161 hartrees
|
||
|
|
There are 15 alpha and 13 beta electrons
|
||
|
|
Requested basis set is aug-cc-pVDZ
|
||
|
|
There are 56 shells and 128 basis functions
|
||
|
|
Total memory of 5000 MB is distributed as follows:
|
||
|
|
MEM_STATIC is set to 192 MB
|
||
|
|
QALLOC/CCMAN JOB total memory use is 4808 MB
|
||
|
|
Warning: actual memory use might exceed 5000 MB
|
||
|
|
|
||
|
|
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) 1.564971
|
||
|
|
C ( 3) 1.344160 2.062983
|
||
|
|
C ( 4) 2.062983 1.344160 1.564971
|
||
|
|
H ( 5) 1.076043 2.446448 2.238980 3.136920
|
||
|
|
H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555
|
||
|
|
H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933
|
||
|
|
H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082
|
||
|
|
H ( 7)
|
||
|
|
H ( 8) 3.084555
|
||
|
|
|
||
|
|
A cutoff of 1.0D-14 yielded 1596 shell pairs
|
||
|
|
There are 8396 function pairs ( 9496 Cartesian)
|
||
|
|
Smallest overlap matrix eigenvalue = 1.04E-05
|
||
|
|
|
||
|
|
Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01
|
||
|
|
|
||
|
|
Standard Electronic Orientation quadrupole field applied
|
||
|
|
Nucleus-field energy = 0.0000000022 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
|
||
|
|
-----------------------------------------------------------------------
|
||
|
|
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 -155.1272444610 2.75e-02
|
||
|
|
2 -153.5858978649 1.86e-03
|
||
|
|
3 -153.6286839895 4.87e-04
|
||
|
|
4 -153.6322968740 1.29e-04
|
||
|
|
5 -153.6324879919 4.28e-05
|
||
|
|
6 -153.6325264875 1.94e-05
|
||
|
|
7 -153.6325378061 6.36e-06
|
||
|
|
8 -153.6325391742 1.13e-06
|
||
|
|
9 -153.6325392120 2.55e-07
|
||
|
|
10 -153.6325392146 6.10e-08
|
||
|
|
11 -153.6325392181 1.46e-08
|
||
|
|
12 -153.6325392170 2.62e-09
|
||
|
|
13 -153.6325392180 4.72e-10 Convergence criterion met
|
||
|
|
---------------------------------------
|
||
|
|
SCF time: CPU 6.02s wall 6.00s
|
||
|
|
<S^2> = 2.017753801
|
||
|
|
SCF energy in the final basis set = -153.6325392180
|
||
|
|
Total energy in the final basis set = -153.6325392180
|
||
|
|
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
CCMAN2: suite of methods based on coupled cluster
|
||
|
|
and equation of motion theories.
|
||
|
|
|
||
|
|
Components:
|
||
|
|
* libvmm-1.3-trunk
|
||
|
|
by Evgeny Epifanovsky, Ilya Kaliman.
|
||
|
|
* libtensor-2.5-trunk
|
||
|
|
by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer,
|
||
|
|
Ilya Kaliman.
|
||
|
|
* libcc-2.5-trunk
|
||
|
|
by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev,
|
||
|
|
Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov,
|
||
|
|
Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda,
|
||
|
|
Anastasia Gunina, Alexander Kunitsa, Joonho Lee.
|
||
|
|
|
||
|
|
CCMAN original authors:
|
||
|
|
Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney,
|
||
|
|
Edward F. C. Byrd (2000)
|
||
|
|
Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang,
|
||
|
|
Ana-Maria C. Cristian (2003)
|
||
|
|
Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007)
|
||
|
|
Prashant Manohar (2009)
|
||
|
|
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Allocating and initializing 4808MB of RAM...
|
||
|
|
Calculation will run on 1 core.
|
||
|
|
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
|
||
|
|
Occupation and symmetry of molecular orbitals
|
||
|
|
|
||
|
|
Point group: D2h (8 irreducible representations).
|
||
|
|
|
||
|
|
Ag B1g B2g B3g Au B1u B2u B3u All
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
All molecular orbitals:
|
||
|
|
- Alpha 23 23 9 9 9 9 23 23 128
|
||
|
|
- Beta 23 23 9 9 9 9 23 23 128
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
Alpha orbitals:
|
||
|
|
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||
|
|
- Active occupied 3 1 1 1 0 1 2 2 11
|
||
|
|
- Active virtual 19 21 8 8 9 8 20 20 113
|
||
|
|
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
Beta orbitals:
|
||
|
|
- Frozen occupied 1 1 0 0 0 0 1 1 4
|
||
|
|
- Active occupied 3 1 0 0 0 1 2 2 9
|
||
|
|
- Active virtual 19 21 9 9 9 8 20 20 115
|
||
|
|
- Frozen virtual 0 0 0 0 0 0 0 0 0
|
||
|
|
------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Import integrals: CPU 0.00 s wall 0.00 s
|
||
|
|
|
||
|
|
Import integrals: CPU 19.80 s wall 29.19 s
|
||
|
|
|
||
|
|
MP2 amplitudes: CPU 1.39 s wall 2.29 s
|
||
|
|
|
||
|
|
Running a double precision version
|
||
|
|
CCSD T amplitudes will be solved using DIIS.
|
||
|
|
|
||
|
|
Start Size MaxIter EConv TConv
|
||
|
|
3 7 100 1.00e-06 1.00e-04
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
Energy (a.u.) Ediff Tdiff Comment
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
-154.15301304
|
||
|
|
1 -154.16567505 1.27e-02 7.54e-01
|
||
|
|
2 -154.18070123 1.50e-02 9.35e-02
|
||
|
|
3 -154.18255010 1.85e-03 3.20e-02
|
||
|
|
4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps.
|
||
|
|
5 -154.18499424 5.25e-04 8.08e-03
|
||
|
|
6 -154.18500988 1.56e-05 2.40e-03
|
||
|
|
7 -154.18500658 3.30e-06 5.73e-04
|
||
|
|
8 -154.18500803 1.45e-06 2.54e-04
|
||
|
|
9 -154.18500846 4.39e-07 6.51e-05
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
-154.18500846 CCSD T converged.
|
||
|
|
|
||
|
|
End of double precision
|
||
|
|
SCF energy = -153.63253922
|
||
|
|
MP2 energy = -154.15301304
|
||
|
|
CCSD correlation energy = -0.55246925
|
||
|
|
CCSD total energy = -154.18500846
|
||
|
|
|
||
|
|
CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes:
|
||
|
|
|
||
|
|
Amplitude Orbitals with energies
|
||
|
|
0.0353 1 (B1u) B -> 6 (B1u) B
|
||
|
|
-0.3824 0.8751
|
||
|
|
-0.0251 1 (B1u) B -> 2 (B1u) B
|
||
|
|
-0.3824 0.1243
|
||
|
|
-0.0139 1 (B3g) A -> 6 (B3g) A
|
||
|
|
-0.2403 1.0450
|
||
|
|
-0.0123 1 (B3g) A -> 4 (B3g) A
|
||
|
|
-0.2403 0.6235
|
||
|
|
|
||
|
|
Amplitude Orbitals with energies
|
||
|
|
-0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B
|
||
|
|
-0.2403 -0.3824 0.2125 0.0466
|
||
|
|
0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A
|
||
|
|
-0.2403 -0.3824 0.0466 0.2125
|
||
|
|
0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B
|
||
|
|
-0.3824 -0.2403 0.2125 0.0466
|
||
|
|
-0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A
|
||
|
|
-0.3824 -0.2403 0.0466 0.2125
|
||
|
|
|
||
|
|
Computing CCSD intermediates for later calculations in double precision
|
||
|
|
Finished.
|
||
|
|
|
||
|
|
CCSD calculation: CPU 72.18 s wall 74.97 s
|
||
|
|
|
||
|
|
Solving for EOMSF-CCSD Ag transitions.
|
||
|
|
|
||
|
|
Running a double precision version
|
||
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
||
|
|
Amplitudes will be solved using standard algorithm.
|
||
|
|
Hard-coded thresholds:
|
||
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
||
|
|
|
||
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
||
|
|
2 120 60 1 1.00e-05 0.00e+00
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
0 0 4 1.86e-01 3.3817 5.4213
|
||
|
|
1 0 6 4.67e-02 1.0862 2.7918
|
||
|
|
2 0 8 6.65e-03 0.1989 1.8678
|
||
|
|
3 0 10 9.80e-04 0.0357 1.7319
|
||
|
|
4 0 12 9.08e-05 0.0236 1.7253
|
||
|
|
5 1 14 9.29e-06 0.0205 1.7242*
|
||
|
|
6 2 15 4.67e-06 0.0201* 1.7242*
|
||
|
|
|
||
|
|
Davidson procedure converged
|
||
|
|
|
||
|
|
EOMSF transition 1/Ag
|
||
|
|
Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV.
|
||
|
|
R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06
|
||
|
|
Conv-d = yes
|
||
|
|
|
||
|
|
Amplitude Transitions between orbitals
|
||
|
|
-0.6324 1 (B2g) A -> 1 (B2g) B
|
||
|
|
0.5451 1 (B3g) A -> 1 (B3g) B
|
||
|
|
0.4025 1 (B3g) A -> 2 (B3g) B
|
||
|
|
-0.2448 1 (B2g) A -> 2 (B2g) B
|
||
|
|
|
||
|
|
Summary of significant orbitals:
|
||
|
|
|
||
|
|
Number Type Irrep Energy
|
||
|
|
14 Occ Alpha 1 (B2g) -0.3427
|
||
|
|
15 Occ Alpha 1 (B3g) -0.2403
|
||
|
|
17 Vir Beta 1 (B2g) 0.0466
|
||
|
|
27 Vir Beta 2 (B2g) 0.1643
|
||
|
|
19 Vir Beta 1 (B3g) 0.0923
|
||
|
|
32 Vir Beta 2 (B3g) 0.1989
|
||
|
|
|
||
|
|
|
||
|
|
EOMSF transition 2/Ag
|
||
|
|
Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV.
|
||
|
|
R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06
|
||
|
|
Conv-d = yes
|
||
|
|
|
||
|
|
Amplitude Transitions between orbitals
|
||
|
|
-0.6405 1 (B2g) A -> 1 (B2g) B
|
||
|
|
-0.5857 1 (B3g) A -> 1 (B3g) B
|
||
|
|
-0.3511 1 (B3g) A -> 2 (B3g) B
|
||
|
|
-0.2172 1 (B2g) A -> 2 (B2g) B
|
||
|
|
|
||
|
|
Summary of significant orbitals:
|
||
|
|
|
||
|
|
Number Type Irrep Energy
|
||
|
|
14 Occ Alpha 1 (B2g) -0.3427
|
||
|
|
15 Occ Alpha 1 (B3g) -0.2403
|
||
|
|
17 Vir Beta 1 (B2g) 0.0466
|
||
|
|
27 Vir Beta 2 (B2g) 0.1643
|
||
|
|
19 Vir Beta 1 (B3g) 0.0923
|
||
|
|
32 Vir Beta 2 (B3g) 0.1989
|
||
|
|
|
||
|
|
|
||
|
|
Solving for EOMSF-CCSD B1g transitions.
|
||
|
|
|
||
|
|
Running a double precision version
|
||
|
|
EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson.
|
||
|
|
Amplitudes will be solved using standard algorithm.
|
||
|
|
Hard-coded thresholds:
|
||
|
|
LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02
|
||
|
|
|
||
|
|
Roots MaxVec MaxIter Precond Conv Shift
|
||
|
|
2 120 60 1 1.00e-05 0.00e+00
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
Iter ConvRoots NVecs ResNorm Current eigenvalues (eV)
|
||
|
|
------------------------------------------------------------------------------
|
||
|
|
0 0 4 1.81e-01 1.9286 7.7655
|
||
|
|
1 0 6 5.12e-02 -0.6430 5.1313
|
||
|
|
2 0 8 1.49e-02 -1.4873 3.3806
|
||
|
|
3 0 10 2.57e-03 -1.5841 2.6992
|
||
|
|
4 0 12 2.80e-04 -1.5888 2.6389
|
||
|
|
5 1 14 2.92e-05 -1.5905* 2.6275
|
||
|
|
6 2 15 4.81e-06 -1.5905* 2.6254*
|
||
|
|
|
||
|
|
Davidson procedure converged
|
||
|
|
|
||
|
|
EOMSF transition 1/B1g
|
||
|
|
Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV.
|
||
|
|
R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06
|
||
|
|
Conv-d = yes
|
||
|
|
|
||
|
|
Amplitude Transitions between orbitals
|
||
|
|
0.8781 1 (B3g) A -> 1 (B2g) B
|
||
|
|
0.3276 1 (B3g) A -> 2 (B2g) B
|
||
|
|
-0.1526 1 (B2g) A -> 1 (B3g) B
|
||
|
|
-0.1361 1 (B2g) A -> 2 (B3g) B
|
||
|
|
|
||
|
|
Summary of significant orbitals:
|
||
|
|
|
||
|
|
Number Type Irrep Energy
|
||
|
|
14 Occ Alpha 1 (B2g) -0.3427
|
||
|
|
15 Occ Alpha 1 (B3g) -0.2403
|
||
|
|
17 Vir Beta 1 (B2g) 0.0466
|
||
|
|
27 Vir Beta 2 (B2g) 0.1643
|
||
|
|
19 Vir Beta 1 (B3g) 0.0923
|
||
|
|
32 Vir Beta 2 (B3g) 0.1989
|
||
|
|
|
||
|
|
|
||
|
|
EOMSF transition 2/B1g
|
||
|
|
Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV.
|
||
|
|
R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06
|
||
|
|
Conv-d = yes
|
||
|
|
|
||
|
|
Amplitude Transitions between orbitals
|
||
|
|
0.7478 1 (B2g) A -> 1 (B3g) B
|
||
|
|
0.5280 1 (B2g) A -> 2 (B3g) B
|
||
|
|
0.2041 1 (B3g) A -> 1 (B2g) B
|
||
|
|
-0.0846 1 (B2g) A -> 4 (B3g) B
|
||
|
|
|
||
|
|
Summary of significant orbitals:
|
||
|
|
|
||
|
|
Number Type Irrep Energy
|
||
|
|
14 Occ Alpha 1 (B2g) -0.3427
|
||
|
|
15 Occ Alpha 1 (B3g) -0.2403
|
||
|
|
17 Vir Beta 1 (B2g) 0.0466
|
||
|
|
19 Vir Beta 1 (B3g) 0.0923
|
||
|
|
32 Vir Beta 2 (B3g) 0.1989
|
||
|
|
60 Vir Beta 4 (B3g) 0.6553
|
||
|
|
|
||
|
|
|
||
|
|
EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s
|
||
|
|
|
||
|
|
Total ccman2 time: CPU 183.13 s wall 199.15 s
|
||
|
|
|
||
|
|
|
||
|
|
--------------------------------------------------------------
|
||
|
|
Orbital Energies (a.u.) and Symmetries
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Alpha MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
|
||
|
|
-0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240
|
||
|
|
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
|
||
|
|
-- Virtual --
|
||
|
|
0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132
|
||
|
|
5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au
|
||
|
|
0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177
|
||
|
|
5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
|
||
|
|
0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356
|
||
|
|
5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u
|
||
|
|
0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454
|
||
|
|
7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g
|
||
|
|
0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603
|
||
|
|
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u
|
||
|
|
0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691
|
||
|
|
9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u
|
||
|
|
0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843
|
||
|
|
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
|
||
|
|
0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113
|
||
|
|
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u
|
||
|
|
1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419
|
||
|
|
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
|
||
|
|
1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676
|
||
|
|
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
|
||
|
|
1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905
|
||
|
|
7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g
|
||
|
|
1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239
|
||
|
|
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
|
||
|
|
2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726
|
||
|
|
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u
|
||
|
|
2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653
|
||
|
|
21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
|
||
|
|
4.434
|
||
|
|
23 B1g
|
||
|
|
|
||
|
|
Beta MOs, Unrestricted
|
||
|
|
-- Occupied --
|
||
|
|
-11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695
|
||
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
||
|
|
-0.693 -0.556 -0.534 -0.453 -0.382
|
||
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
||
|
|
-- Virtual --
|
||
|
|
0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124
|
||
|
|
5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u
|
||
|
|
0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169
|
||
|
|
5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u
|
||
|
|
0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330
|
||
|
|
8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au
|
||
|
|
0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434
|
||
|
|
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g
|
||
|
|
0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580
|
||
|
|
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u
|
||
|
|
0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703
|
||
|
|
10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u
|
||
|
|
0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851
|
||
|
|
5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g
|
||
|
|
0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090
|
||
|
|
5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g
|
||
|
|
1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365
|
||
|
|
6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
|
||
|
|
1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629
|
||
|
|
6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag
|
||
|
|
1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863
|
||
|
|
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g
|
||
|
|
1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191
|
||
|
|
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
|
||
|
|
2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639
|
||
|
|
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
|
||
|
|
2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465
|
||
|
|
9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g
|
||
|
|
3.601 3.663 4.444
|
||
|
|
23 B3u 23 B2u 23 B1g
|
||
|
|
--------------------------------------------------------------
|
||
|
|
|
||
|
|
Ground-State Mulliken Net Atomic Charges
|
||
|
|
|
||
|
|
Atom Charge (a.u.) Spin (a.u.)
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 C 0.205349 0.579517
|
||
|
|
2 C 0.205349 0.579517
|
||
|
|
3 C 0.205349 0.579517
|
||
|
|
4 C 0.205349 0.579517
|
||
|
|
5 H -0.205349 -0.079517
|
||
|
|
6 H -0.205349 -0.079517
|
||
|
|
7 H -0.205349 -0.079517
|
||
|
|
8 H -0.205349 -0.079517
|
||
|
|
--------------------------------------------------------
|
||
|
|
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 -20.7234 XY -0.0000 YY -22.7866
|
||
|
|
XZ 0.0000 YZ 0.0000 ZZ -28.1376
|
||
|
|
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 -134.1328 XXXY 0.0000 XXYY -32.2292
|
||
|
|
XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000
|
||
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
||
|
|
XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357
|
||
|
|
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925
|
||
|
|
-----------------------------------------------------------------
|
||
|
|
Archival summary:
|
||
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\HF=-153.632539\\@
|
||
|
|
|
||
|
|
Total job time: 206.87s(wall), 190.57s(cpu)
|
||
|
|
Mon Feb 8 11:34:08 2021
|
||
|
|
|
||
|
|
*************************************************************
|
||
|
|
* *
|
||
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
||
|
|
* *
|
||
|
|
*************************************************************
|
||
|
|
|
||
|
|
|