555 lines
26 KiB
Plaintext
555 lines
26 KiB
Plaintext
|
|
Running Job 1 of 1 cbutadiene_rect_sf_lc_wpbe08.inp
|
|
qchem cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/ 0
|
|
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_lc_wpbe08.inp_3771.0 /mnt/beegfs/tmpdir/qchem3771/
|
|
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 13:29:47 2021
|
|
|
|
Host:
|
|
0
|
|
|
|
Scratch files written to /mnt/beegfs/tmpdir/qchem3771//
|
|
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-LC-wPBE08
|
|
$end
|
|
|
|
$molecule
|
|
0 3
|
|
C
|
|
C 1 ccs
|
|
C 2 ccd 1 ccc
|
|
C 3 ccs 2 ccc 1 dihh
|
|
H 1 hc 2 hccs 3 dihc
|
|
H 2 hc 3 hccd 4 dihc
|
|
H 3 hc 4 hccs 1 dihc
|
|
H 4 hc 1 hccd 2 dihc
|
|
|
|
ccs 1.566000
|
|
ccd 1.343000
|
|
hc 1.074000
|
|
ccc 90.000
|
|
hccs 134.910
|
|
hccd 135.090
|
|
dihh 0.000
|
|
dihc 180.000
|
|
|
|
$end
|
|
|
|
$rem
|
|
JOBTYPE = sp
|
|
METHOD = LC-wPBE08
|
|
BASIS = CC-PVTZ
|
|
PURECART = 2222
|
|
SCF_CONVERGENCE = 9
|
|
THRESH = 12
|
|
MAX_SCF_CYCLES = 500
|
|
MAX_CIS_CYCLES = 500
|
|
SPIN_FLIP = TRUE
|
|
UNRESTRICTED = TRUE
|
|
N_FROZEN_CORE = 0
|
|
CIS_N_ROOTS = 20
|
|
CIS_SINGLETS = TRUE
|
|
RPA = FALSE
|
|
$end
|
|
--------------------------------------------------------------
|
|
----------------------------------------------------------------
|
|
Standard Nuclear Orientation (Angstroms)
|
|
I Atom X Y Z
|
|
----------------------------------------------------------------
|
|
1 C 0.7830000000 0.6715000000 -0.0000000000
|
|
2 C -0.7830000000 0.6715000000 0.0000000000
|
|
3 C -0.7830000000 -0.6715000000 0.0000000000
|
|
4 C 0.7830000000 -0.6715000000 -0.0000000000
|
|
5 H 1.5412388325 1.4321246597 -0.0000000000
|
|
6 H -1.5412388325 1.4321246597 0.0000000000
|
|
7 H -1.5412388325 -1.4321246597 0.0000000000
|
|
8 H 1.5412388325 -1.4321246597 -0.0000000000
|
|
----------------------------------------------------------------
|
|
Molecular Point Group D2h NOp = 8
|
|
Largest Abelian Subgroup D2h NOp = 8
|
|
Nuclear Repulsion Energy = 98.88215601 hartrees
|
|
There are 15 alpha and 13 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-pVTZ
|
|
There are 64 shells and 200 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) 1.566000
|
|
C ( 3) 2.063009 1.343000
|
|
C ( 4) 1.343000 2.063009 1.566000
|
|
H ( 5) 1.074000 2.445534 3.134856 2.236104
|
|
H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478
|
|
H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249
|
|
H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801
|
|
H ( 7)
|
|
H ( 8) 3.082478
|
|
|
|
A cutoff of 1.0D-12 yielded 2050 shell pairs
|
|
There are 20280 function pairs
|
|
Smallest overlap matrix eigenvalue = 3.76E-05
|
|
|
|
Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00
|
|
|
|
Standard Electronic Orientation quadrupole field applied
|
|
Nucleus-field energy = 0.0000000145 hartrees
|
|
Guess from superposition of atomic densities
|
|
Warning: Energy on first SCF cycle will be non-variational
|
|
SAD guess density has 10.376820 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: wPBE + LR-HF Correlation: PBE
|
|
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 -39.6170823025 2.25e-02
|
|
2 94.4289958655 2.75e-01
|
|
3 96.6019054669 2.73e-01
|
|
4 96.3469229051 2.73e-01
|
|
5 100.6481440235 2.73e-01
|
|
6 100.8775372425 2.73e-01
|
|
7 103.5700564001 2.72e-01
|
|
8 104.4930875809 2.72e-01
|
|
9 104.5019106848 2.71e-01
|
|
10 105.0172835105 2.69e-01
|
|
11 104.9558706391 2.69e-01
|
|
12 108.3041453743 2.70e-01
|
|
13 109.7133435867 2.72e-01
|
|
14 109.2495126534 2.71e-01
|
|
15 109.2224517875 2.71e-01
|
|
16 111.2620355790 2.71e-01
|
|
17 -142.0574942785 4.30e-02
|
|
18 -151.1437030458 1.59e-02
|
|
19 -154.4905463803 1.84e-03
|
|
20 -154.5492229084 7.69e-04
|
|
21 -154.5608202895 1.47e-04
|
|
22 -154.5617330284 3.29e-05
|
|
23 -154.5617870608 8.77e-06
|
|
24 -154.5617920021 2.71e-06
|
|
25 -154.5617924603 6.68e-07
|
|
26 -154.5617924799 1.75e-07
|
|
27 -154.5617924850 3.65e-08
|
|
28 -154.5617924853 7.39e-09
|
|
29 -154.5617924853 1.40e-09
|
|
30 -154.5617924852 2.33e-10 Convergence criterion met
|
|
---------------------------------------
|
|
SCF time: CPU 79.26s wall 81.00s
|
|
<S^2> = 2.007337011
|
|
SCF energy in the final basis set = -154.5617924852
|
|
Total energy in the final basis set = -154.5617924852
|
|
|
|
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 0 20 0.014507 0.000890
|
|
2 0 20 0.003037 0.000568
|
|
3 0 20 0.001004 0.000229
|
|
4 1 19 0.001485 0.001108
|
|
5 7 13 0.003156 0.001591
|
|
6 13 7 0.000685 0.000403
|
|
7 17 3 0.000183 0.000120
|
|
8 17 3 0.000055 0.000037
|
|
9 18 2 0.000018 0.000009
|
|
10 19 1 0.000010 0.000002
|
|
11 20 0 0.000008 0.000001 Roots Converged
|
|
---------------------------------------------------
|
|
|
|
---------------------------------------------------
|
|
SF-DFT Excitation Energies
|
|
(The first "excited" state might be the ground state)
|
|
---------------------------------------------------
|
|
|
|
Excited state 1: excitation energy (eV) = -0.6967
|
|
Total energy for state 1: -154.58739556 au
|
|
<S**2> : 0.0176
|
|
S( 2) --> S( 1) amplitude = 0.9927 alpha
|
|
|
|
Excited state 2: excitation energy (eV) = 1.2442
|
|
Total energy for state 2: -154.51606738 au
|
|
<S**2> : 1.9914
|
|
S( 1) --> S( 1) amplitude = 0.6300 alpha
|
|
S( 2) --> S( 2) amplitude = 0.7720 alpha
|
|
|
|
Excited state 3: excitation energy (eV) = 1.7671
|
|
Total energy for state 3: -154.49685102 au
|
|
<S**2> : 0.0332
|
|
S( 1) --> S( 1) amplitude = 0.7725 alpha
|
|
S( 2) --> S( 2) amplitude = -0.6297 alpha
|
|
|
|
Excited state 4: excitation energy (eV) = 3.7309
|
|
Total energy for state 4: -154.42468521 au
|
|
<S**2> : 0.0294
|
|
S( 1) --> S( 2) amplitude = 0.9879 alpha
|
|
|
|
Excited state 5: excitation energy (eV) = 4.2588
|
|
Total energy for state 5: -154.40528416 au
|
|
<S**2> : 1.0160
|
|
D( 13) --> S( 1) amplitude = 0.9891
|
|
|
|
Excited state 6: excitation energy (eV) = 5.6172
|
|
Total energy for state 6: -154.35536515 au
|
|
<S**2> : 1.0135
|
|
S( 2) --> V( 2) amplitude = 0.7944 alpha
|
|
S( 2) --> V( 6) amplitude = -0.5787 alpha
|
|
|
|
Excited state 7: excitation energy (eV) = 5.6618
|
|
Total energy for state 7: -154.35372538 au
|
|
<S**2> : 1.0073
|
|
D( 10) --> S( 1) amplitude = 0.6119
|
|
S( 2) --> V( 5) amplitude = 0.7804 alpha
|
|
|
|
Excited state 8: excitation energy (eV) = 6.1342
|
|
Total energy for state 8: -154.33636492 au
|
|
<S**2> : 1.0140
|
|
S( 2) --> V( 1) amplitude = 0.9789 alpha
|
|
|
|
Excited state 9: excitation energy (eV) = 6.2165
|
|
Total energy for state 9: -154.33334036 au
|
|
<S**2> : 1.0248
|
|
D( 12) --> S( 1) amplitude = 0.9870
|
|
|
|
Excited state 10: excitation energy (eV) = 6.2791
|
|
Total energy for state 10: -154.33103931 au
|
|
<S**2> : 1.0181
|
|
D( 11) --> S( 1) amplitude = -0.4924
|
|
D( 13) --> S( 2) amplitude = 0.8597
|
|
|
|
Excited state 11: excitation energy (eV) = 6.6910
|
|
Total energy for state 11: -154.31590361 au
|
|
<S**2> : 1.0175
|
|
S( 2) --> V( 3) amplitude = 0.9647 alpha
|
|
S( 2) --> V( 8) amplitude = 0.1975 alpha
|
|
|
|
Excited state 12: excitation energy (eV) = 6.8009
|
|
Total energy for state 12: -154.31186564 au
|
|
<S**2> : 1.0112
|
|
D( 11) --> S( 1) amplitude = 0.8581
|
|
D( 13) --> S( 2) amplitude = 0.4925
|
|
|
|
Excited state 13: excitation energy (eV) = 6.9579
|
|
Total energy for state 13: -154.30609416 au
|
|
<S**2> : 1.0201
|
|
S( 1) --> V( 1) amplitude = -0.2056 alpha
|
|
S( 2) --> V( 4) amplitude = 0.9502 alpha
|
|
S( 2) --> V( 14) amplitude = 0.1517 alpha
|
|
|
|
Excited state 14: excitation energy (eV) = 7.3840
|
|
Total energy for state 14: -154.29043557 au
|
|
<S**2> : 1.0068
|
|
D( 10) --> S( 1) amplitude = 0.7844
|
|
S( 2) --> V( 5) amplitude = -0.6131 alpha
|
|
|
|
Excited state 15: excitation energy (eV) = 7.4117
|
|
Total energy for state 15: -154.28941841 au
|
|
<S**2> : 1.0154
|
|
S( 1) --> V( 3) amplitude = -0.1558 alpha
|
|
S( 2) --> V( 2) amplitude = 0.5790 alpha
|
|
S( 2) --> V( 6) amplitude = 0.7798 alpha
|
|
|
|
Excited state 16: excitation energy (eV) = 7.8543
|
|
Total energy for state 16: -154.27315237 au
|
|
<S**2> : 1.0155
|
|
S( 1) --> V( 2) amplitude = 0.7839 alpha
|
|
S( 1) --> V( 6) amplitude = -0.5870 alpha
|
|
|
|
Excited state 17: excitation energy (eV) = 8.1071
|
|
Total energy for state 17: -154.26386227 au
|
|
<S**2> : 1.0137
|
|
D( 12) --> S( 2) amplitude = -0.2248
|
|
S( 2) --> V( 7) amplitude = 0.9614 alpha
|
|
|
|
Excited state 18: excitation energy (eV) = 8.3872
|
|
Total energy for state 18: -154.25356974 au
|
|
<S**2> : 1.0269
|
|
D( 12) --> S( 2) amplitude = -0.9581
|
|
S( 2) --> V( 7) amplitude = -0.2272 alpha
|
|
|
|
Excited state 19: excitation energy (eV) = 8.5419
|
|
Total energy for state 19: -154.24788304 au
|
|
<S**2> : 1.0189
|
|
S( 1) --> V( 1) amplitude = 0.9550 alpha
|
|
S( 2) --> V( 4) amplitude = 0.2210 alpha
|
|
|
|
Excited state 20: excitation energy (eV) = 8.7208
|
|
Total energy for state 20: -154.24131040 au
|
|
<S**2> : 1.0443
|
|
D( 11) --> S( 2) amplitude = -0.9704
|
|
|
|
---------------------------------------------------
|
|
SETman timing summary (seconds)
|
|
CPU time 106.87s
|
|
System time 0.00s
|
|
Wall time 140.62s
|
|
|
|
--------------------------------------------------------------
|
|
Orbital Energies (a.u.) and Symmetries
|
|
--------------------------------------------------------------
|
|
|
|
Alpha MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.160 -10.160 -10.159 -10.159 -1.058 -0.852 -0.780 -0.669
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.667 -0.546 -0.532 -0.530 -0.446 -0.349 -0.260
|
|
2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g
|
|
-- Virtual --
|
|
0.125 0.148 0.153 0.167 0.169 0.223 0.268 0.294
|
|
1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u
|
|
0.340 0.351 0.361 0.397 0.413 0.438 0.439 0.454
|
|
7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u
|
|
0.459 0.515 0.519 0.543 0.545 0.554 0.577 0.629
|
|
8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 3 B1u
|
|
0.629 0.633 0.714 0.774 0.811 0.820 0.831 0.867
|
|
7 B1g 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g
|
|
0.955 0.991 1.007 1.026 1.055 1.076 1.095 1.108
|
|
9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u
|
|
1.118 1.130 1.167 1.206 1.220 1.264 1.281 1.300
|
|
5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u
|
|
1.354 1.392 1.398 1.416 1.423 1.430 1.433 1.515
|
|
4 Au 14 Ag 11 B1g 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g
|
|
1.545 1.652 1.673 1.690 1.714 1.758 1.828 1.859
|
|
5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g
|
|
1.938 1.954 2.052 2.225 2.256 2.408 2.447 2.467
|
|
6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag
|
|
2.484 2.487 2.488 2.536 2.593 2.627 2.644 2.718
|
|
8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u
|
|
2.728 2.767 2.820 2.823 2.845 2.853 3.001 3.003
|
|
7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u
|
|
3.023 3.031 3.060 3.077 3.081 3.093 3.121 3.163
|
|
17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u
|
|
3.177 3.208 3.241 3.257 3.264 3.268 3.295 3.305
|
|
7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g
|
|
3.382 3.397 3.422 3.454 3.486 3.534 3.573 3.582
|
|
23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g
|
|
3.600 3.604 3.659 3.672 3.695 3.707 3.707 3.709
|
|
22 B2u 9 Au 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au
|
|
3.724 3.817 3.867 3.920 3.923 3.932 3.986 3.999
|
|
23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u
|
|
4.052 4.063 4.069 4.098 4.115 4.146 4.149 4.276
|
|
12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag
|
|
4.277 4.304 4.405 4.453 4.492 4.522 4.526 4.581
|
|
14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g
|
|
4.647 4.785 4.804 4.811 4.894 4.942 4.963 4.978
|
|
14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u
|
|
4.998 5.040 5.128 5.159 5.166 5.225 5.234 5.277
|
|
26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g
|
|
5.324 5.384 5.781 5.795 5.811 5.830 6.134 6.276
|
|
29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag
|
|
6.413 6.416 6.869 7.071 7.680 7.729 7.863 8.253
|
|
30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u
|
|
8.369 8.449 8.518 9.474 9.625 11.494 14.693 19.516
|
|
33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u
|
|
29.544
|
|
35 B1g
|
|
|
|
Beta MOs, Unrestricted
|
|
-- Occupied --
|
|
-10.153 -10.153 -10.152 -10.152 -1.033 -0.819 -0.750 -0.660
|
|
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
|
|
-0.650 -0.524 -0.518 -0.437 -0.429
|
|
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
|
|
-- Virtual --
|
|
-0.009 0.064 0.150 0.159 0.170 0.173 0.229 0.232
|
|
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u
|
|
0.280 0.299 0.344 0.370 0.371 0.417 0.443 0.453
|
|
6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g
|
|
0.461 0.476 0.479 0.528 0.550 0.550 0.551 0.563
|
|
8 Ag 2 B3g 6 B2u 7 B3u 9 Ag 2 Au 8 B3u 7 B2u
|
|
0.588 0.638 0.643 0.662 0.760 0.780 0.828 0.834
|
|
6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g
|
|
0.853 0.885 0.963 0.999 1.020 1.036 1.064 1.106
|
|
3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g
|
|
1.106 1.114 1.132 1.158 1.174 1.213 1.241 1.269
|
|
3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag
|
|
1.285 1.319 1.382 1.402 1.405 1.429 1.437 1.439
|
|
10 B1g 12 B2u 4 Au 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g
|
|
1.454 1.533 1.573 1.661 1.680 1.720 1.726 1.765
|
|
5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g
|
|
1.844 1.894 1.965 1.972 2.072 2.231 2.268 2.423
|
|
14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u
|
|
2.472 2.482 2.503 2.512 2.527 2.555 2.609 2.650
|
|
7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u
|
|
2.663 2.727 2.757 2.794 2.830 2.842 2.861 2.865
|
|
17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u
|
|
3.016 3.035 3.039 3.052 3.084 3.098 3.099 3.110
|
|
19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u
|
|
3.151 3.194 3.207 3.229 3.249 3.284 3.289 3.297
|
|
9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au
|
|
3.318 3.326 3.388 3.429 3.440 3.471 3.495 3.543
|
|
10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u
|
|
3.580 3.607 3.609 3.613 3.679 3.698 3.712 3.728
|
|
24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au
|
|
3.730 3.731 3.734 3.820 3.883 3.927 3.934 3.951
|
|
11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g
|
|
3.990 4.006 4.072 4.085 4.088 4.099 4.120 4.163
|
|
14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g
|
|
4.167 4.286 4.296 4.324 4.409 4.455 4.492 4.532
|
|
13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag
|
|
4.532 4.583 4.678 4.815 4.820 4.821 4.911 4.944
|
|
27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u
|
|
4.976 4.981 5.028 5.044 5.134 5.162 5.184 5.241
|
|
30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g
|
|
5.264 5.292 5.330 5.387 5.785 5.799 5.831 5.836
|
|
14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u
|
|
6.147 6.283 6.419 6.431 6.876 7.079 7.692 7.750
|
|
31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag
|
|
7.874 8.272 8.378 8.470 8.537 9.484 9.634 11.503
|
|
31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag
|
|
14.704 19.525 29.554
|
|
35 B3u 35 B2u 35 B1g
|
|
--------------------------------------------------------------
|
|
|
|
Ground-State Mulliken Net Atomic Charges
|
|
|
|
Atom Charge (a.u.) Spin (a.u.)
|
|
--------------------------------------------------------
|
|
1 C -0.153036 0.523648
|
|
2 C -0.153036 0.523648
|
|
3 C -0.153036 0.523648
|
|
4 C -0.153036 0.523648
|
|
5 H 0.153036 -0.023648
|
|
6 H 0.153036 -0.023648
|
|
7 H 0.153036 -0.023648
|
|
8 H 0.153036 -0.023648
|
|
--------------------------------------------------------
|
|
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 -20.2787 XY 0.0000 YY -22.0639
|
|
XZ -0.0000 YZ -0.0000 ZZ -26.8315
|
|
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 -131.1945 XXXY 0.0000 XXYY -30.6195
|
|
XYYY 0.0000 YYYY -112.3327 XXXZ 0.0000
|
|
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
|
|
XXZZ -31.2433 XYZZ 0.0000 YYZZ -27.8171
|
|
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.5217
|
|
-----------------------------------------------------------------
|
|
Archival summary:
|
|
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriFeb2613:33:312021FriFeb2613:33:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@
|
|
|
|
Total job time: 223.79s(wall), 186.36s(cpu)
|
|
Fri Feb 26 13:33:31 2021
|
|
|
|
*************************************************************
|
|
* *
|
|
* Thank you very much for using Q-Chem. Have a nice day. *
|
|
* *
|
|
*************************************************************
|
|
|
|
|