CBD/SF-TDDFT/cam-b3lyp/AVDZ/CBD_sf_td_cam_b3lyp_avdz.log

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2021-01-27 17:11:52 +01:00
Running Job 1 of 1 AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp
qchem AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_cam_b3lyp_avdz.inp_33619.0 /mnt/beegfs/tmpdir/qchem33619/
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 Wed Jan 27 16:24:43 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem33619//
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-CAM-B3LYP
$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 = CAM-B3LYP
BASIS = aug-cc-pVDZ
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 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 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-12 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
-----------------------------------------------------------------------
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 -155.6097374975 2.58e-02
2 -154.5131330035 2.04e-03
3 -154.5282432206 1.68e-03
4 -154.5534691508 1.17e-04
5 -154.5536267650 2.10e-05
6 -154.5536330979 6.46e-06
7 -154.5536341771 1.42e-06
8 -154.5536342263 2.90e-07
9 -154.5536342289 3.31e-08
10 -154.5536342271 5.24e-09
11 -154.5536342280 6.64e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 18.17s wall 19.00s
<S^2> = 2.005397422
SCF energy in the final basis set = -154.5536342280
Total energy in the final basis set = -154.5536342280
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 0.010505 0.000778
2 0 20 0.002987 0.000593
3 0 20 0.001733 0.000991
4 5 15 0.000828 0.000541
5 10 10 0.000133 0.000055
6 13 7 0.001828 0.001286
7 14 6 0.000415 0.000242
8 17 3 0.000075 0.000041
9 18 2 0.000018 0.000007
10 19 1 0.000008 0.000002
11 20 0 0.000007 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.8612
Total energy for state 1: -154.58528190 au
<S**2> : 0.0140
S( 2) --> S( 1) amplitude = 0.9909 alpha
Excited state 2: excitation energy (eV) = 0.8835
Total energy for state 2: -154.52116487 au
<S**2> : 1.9901
S( 1) --> S( 1) amplitude = 0.6348 alpha
S( 2) --> S( 2) amplitude = 0.7561 alpha
Excited state 3: excitation energy (eV) = 1.4615
Total energy for state 3: -154.49992503 au
<S**2> : 0.0310
S( 1) --> S( 1) amplitude = 0.7656 alpha
S( 2) --> S( 2) amplitude = -0.6318 alpha
Excited state 4: excitation energy (eV) = 3.2791
Total energy for state 4: -154.43312776 au
<S**2> : 0.0230
S( 1) --> S( 2) amplitude = 0.9772 alpha
S( 1) --> V( 13) amplitude = 0.1740 alpha
Excited state 5: excitation energy (eV) = 3.6025
Total energy for state 5: -154.42124326 au
<S**2> : 1.0072
S( 2) --> V( 1) amplitude = 0.9758 alpha
S( 2) --> V( 16) amplitude = -0.2040 alpha
Excited state 6: excitation energy (eV) = 3.9352
Total energy for state 6: -154.40901656 au
<S**2> : 1.0068
S( 2) --> V( 2) amplitude = 0.9201 alpha
S( 2) --> V( 7) amplitude = -0.3199 alpha
Excited state 7: excitation energy (eV) = 4.0445
Total energy for state 7: -154.40500270 au
<S**2> : 1.0081
S( 2) --> V( 3) amplitude = 0.9573 alpha
S( 2) --> V( 9) amplitude = -0.2487 alpha
Excited state 8: excitation energy (eV) = 4.0954
Total energy for state 8: -154.40313013 au
<S**2> : 1.0119
D( 13) --> S( 1) amplitude = 0.9821
Excited state 9: excitation energy (eV) = 4.7476
Total energy for state 9: -154.37916189 au
<S**2> : 1.0075
S( 2) --> V( 4) amplitude = 0.9507 alpha
S( 2) --> V( 12) amplitude = 0.2840 alpha
Excited state 10: excitation energy (eV) = 4.8244
Total energy for state 10: -154.37634094 au
<S**2> : 1.0065
S( 2) --> V( 5) amplitude = 0.9978 alpha
Excited state 11: excitation energy (eV) = 4.9735
Total energy for state 11: -154.37085983 au
<S**2> : 1.0059
D( 11) --> S( 1) amplitude = -0.4880
S( 2) --> V( 11) amplitude = 0.7413 alpha
S( 2) --> V( 18) amplitude = 0.4524 alpha
Excited state 12: excitation energy (eV) = 5.0960
Total energy for state 12: -154.36636139 au
<S**2> : 1.0069
S( 2) --> V( 6) amplitude = -0.2491 alpha
S( 2) --> V( 8) amplitude = 0.9422 alpha
Excited state 13: excitation energy (eV) = 5.3818
Total energy for state 13: -154.35585816 au
<S**2> : 1.0072
S( 2) --> V( 2) amplitude = 0.3234 alpha
S( 2) --> V( 7) amplitude = 0.8354 alpha
S( 2) --> V( 19) amplitude = -0.3849 alpha
Excited state 14: excitation energy (eV) = 5.3991
Total energy for state 14: -154.35521942 au
<S**2> : 1.0080
S( 2) --> V( 6) amplitude = 0.9620 alpha
S( 2) --> V( 8) amplitude = 0.2539 alpha
Excited state 15: excitation energy (eV) = 5.8219
Total energy for state 15: -154.33968307 au
<S**2> : 1.0097
S( 1) --> V( 1) amplitude = 0.9658 alpha
S( 1) --> V( 16) amplitude = -0.2078 alpha
Excited state 16: excitation energy (eV) = 5.9718
Total energy for state 16: -154.33417525 au
<S**2> : 1.0165
D( 12) --> S( 1) amplitude = 0.9885
Excited state 17: excitation energy (eV) = 5.9829
Total energy for state 17: -154.33376596 au
<S**2> : 1.0142
D( 10) --> S( 1) amplitude = 0.3912
D( 13) --> S( 2) amplitude = 0.8989
D( 13) --> V( 13) amplitude = 0.1603
Excited state 18: excitation energy (eV) = 6.0309
Total energy for state 18: -154.33200322 au
<S**2> : 1.0041
S( 2) --> V( 10) amplitude = 0.9926 alpha
Excited state 19: excitation energy (eV) = 6.0695
Total energy for state 19: -154.33058308 au
<S**2> : 1.0107
S( 1) --> V( 2) amplitude = 0.6955 alpha
S( 1) --> V( 7) amplitude = -0.2709 alpha
S( 2) --> V( 9) amplitude = 0.6110 alpha
Excited state 20: excitation energy (eV) = 6.1190
Total energy for state 20: -154.32876629 au
<S**2> : 1.0095
S( 1) --> V( 2) amplitude = -0.5853 alpha
S( 1) --> V( 7) amplitude = 0.2205 alpha
S( 2) --> V( 3) amplitude = 0.2165 alpha
S( 2) --> V( 9) amplitude = 0.7247 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 69.77s
System time 0.00s
Wall time 80.36s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.283 -10.283 -10.282 -10.282 -0.973 -0.773 -0.699 -0.598
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.596 -0.471 -0.467 -0.467 -0.389 -0.289 -0.206
2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.018 0.026 0.028 0.045 0.076 0.081 0.093 0.097
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.101 0.107 0.112 0.119 0.126 0.136 0.138 0.140
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.164 0.174 0.194 0.208 0.226 0.243 0.278 0.283
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.303 0.316 0.332 0.340 0.353 0.353 0.383 0.389
7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 3 B3g
0.394 0.395 0.426 0.442 0.460 0.496 0.501 0.506
11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u
0.523 0.529 0.531 0.545 0.555 0.578 0.598 0.602
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.640 0.644 0.658 0.662 0.665 0.730 0.747 0.755
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.765 0.779 0.842 0.855 0.897 0.909 0.919 0.955
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.967 1.017 1.027 1.135 1.162 1.193 1.229 1.264
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.314 1.337 1.348 1.407 1.427 1.442 1.473 1.503
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.532 1.548 1.585 1.618 1.633 1.640 1.661 1.706
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.729 1.771 1.835 1.923 1.930 1.965 1.992 2.020
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.032 2.055 2.137 2.162 2.258 2.400 2.474 2.492
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.496 2.504 2.507 2.654 2.760 3.221 3.318 3.385
21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.156
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.276 -10.275 -10.275 -10.275 -0.949 -0.744 -0.674 -0.589
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.581 -0.463 -0.455 -0.381 -0.380
2 B1g 3 B3u 4 Ag 1 B1u 3 B2u
-- Virtual --
-0.063 0.001 0.016 0.026 0.027 0.044 0.082 0.092
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.099 0.101 0.106 0.116 0.117 0.128 0.130 0.135
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
0.138 0.140 0.172 0.204 0.205 0.210 0.227 0.244
6 B2u 8 Ag 5 B1g 2 Au 7 B3u 8 B3u 7 B2u 9 Ag
0.286 0.290 0.303 0.321 0.335 0.344 0.352 0.354
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.388 0.394 0.400 0.413 0.431 0.454 0.462 0.503
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g
0.507 0.509 0.529 0.542 0.546 0.547 0.562 0.593
10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g
0.606 0.611 0.642 0.645 0.661 0.665 0.694 0.745
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.752 0.758 0.779 0.794 0.844 0.862 0.920 0.923
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u
0.929 0.960 0.978 1.022 1.035 1.139 1.164 1.203
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.246 1.290 1.334 1.341 1.351 1.417 1.439 1.446
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.484 1.506 1.553 1.563 1.604 1.624 1.659 1.663
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.684 1.728 1.743 1.773 1.845 1.928 1.935 1.975
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
1.997 2.042 2.066 2.071 2.142 2.181 2.270 2.403
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.496 2.497 2.500 2.507 2.521 2.665 2.766 3.234
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.334 3.397 4.169
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.464698 0.555927
2 C 0.464698 0.555927
3 C 0.464698 0.555927
4 C 0.464698 0.555927
5 H -0.464698 -0.055927
6 H -0.464698 -0.055927
7 H -0.464698 -0.055927
8 H -0.464698 -0.055927
--------------------------------------------------------
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 -21.1198 XY -0.0000 YY -22.9725
XZ -0.0000 YZ -0.0000 ZZ -27.4028
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 -138.3609 XXXY -0.0000 XXYY -33.7549
XYYY -0.0000 YYYY -120.5435 XXXZ -0.0000
XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000
XXZZ -33.1398 XYZZ 0.0000 YYZZ -30.4899
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.1384
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2716:26:232021WedJan2716:26:232021\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\\\@
Total job time: 99.85s(wall), 88.09s(cpu)
Wed Jan 27 16:26:23 2021
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