CBD/SF-TDDFT/bhhlyp/AVDZ/CBD_sf_td_bhhlyp_avdz.log

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2021-01-25 17:35:21 +01:00
Running Job 1 of 1 AVDZ/CBD_sf_td_bhhlyp_avdz.inp
qchem AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_bhhlyp_avdz.inp_40368.0 /mnt/beegfs/tmpdir/qchem40368/
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 Jan 25 11:39:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40368//
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-BHHLYP
$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 = BHHLYP
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: 0.5000 Hartree-Fock + 0.5000 B88
Correlation: 1.0000 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 -155.6415102804 2.64e-02
2 -154.5114635744 1.99e-03
3 -154.5300312937 1.50e-03
4 -154.5504867245 1.67e-04
5 -154.5507859606 2.12e-05
6 -154.5507936401 8.16e-06
7 -154.5507953483 1.76e-06
8 -154.5507954251 3.09e-07
9 -154.5507954297 5.46e-08
10 -154.5507954281 9.22e-09
11 -154.5507954295 1.21e-09
12 -154.5507954322 2.43e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 10.79s wall 11.00s
<S^2> = 2.008100031
SCF energy in the final basis set = -154.5507954322
Total energy in the final basis set = -154.5507954322
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 0.011671 0.001115
2 0 20 0.003462 0.000740
3 0 20 0.002754 0.001704
4 2 18 0.001004 0.000498
5 8 12 0.001314 0.001029
6 12 8 0.000477 0.000219
7 14 6 0.000138 0.000051
8 17 3 0.000028 0.000014
9 18 2 0.000008 0.000002
10 20 0 0.000005 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -1.0249
Total energy for state 1: -154.58846058 au
<S**2> : 0.0278
S( 2) --> S( 1) amplitude = 0.9751 alpha
Excited state 2: excitation energy (eV) = 0.5216
Total energy for state 2: -154.53162567 au
<S**2> : 2.0161
S( 1) --> S( 1) amplitude = 0.6751 alpha
S( 2) --> S( 2) amplitude = 0.7079 alpha
S( 2) --> V( 13) amplitude = -0.1705 alpha
Excited state 3: excitation energy (eV) = 1.7186
Total energy for state 3: -154.48763952 au
<S**2> : 0.0245
S( 1) --> S( 1) amplitude = 0.7239 alpha
S( 2) --> S( 2) amplitude = -0.6757 alpha
Excited state 4: excitation energy (eV) = 3.3968
Total energy for state 4: -154.42596430 au
<S**2> : 0.0401
S( 1) --> S( 2) amplitude = 0.9546 alpha
S( 1) --> V( 13) amplitude = -0.2057 alpha
S( 2) --> S( 1) amplitude = -0.1742 alpha
Excited state 5: excitation energy (eV) = 3.6057
Total energy for state 5: -154.41828670 au
<S**2> : 1.0097
S( 2) --> V( 1) amplitude = 0.9800 alpha
S( 2) --> V( 16) amplitude = 0.1822 alpha
Excited state 6: excitation energy (eV) = 3.9078
Total energy for state 6: -154.40718557 au
<S**2> : 1.0103
S( 2) --> V( 2) amplitude = 0.9278 alpha
S( 2) --> V( 7) amplitude = -0.3009 alpha
Excited state 7: excitation energy (eV) = 4.0380
Total energy for state 7: -154.40240309 au
<S**2> : 1.0103
S( 2) --> V( 3) amplitude = 0.9661 alpha
S( 2) --> V( 9) amplitude = -0.2185 alpha
Excited state 8: excitation energy (eV) = 4.3736
Total energy for state 8: -154.39006840 au
<S**2> : 1.0195
D( 13) --> S( 1) amplitude = -0.9724
Excited state 9: excitation energy (eV) = 4.7029
Total energy for state 9: -154.37796814 au
<S**2> : 1.0102
S( 2) --> V( 4) amplitude = 0.9584 alpha
S( 2) --> V( 12) amplitude = 0.2536 alpha
Excited state 10: excitation energy (eV) = 4.7925
Total energy for state 10: -154.37467341 au
<S**2> : 1.0092
D( 12) --> S( 1) amplitude = 0.5567
S( 2) --> V( 11) amplitude = 0.6598 alpha
S( 2) --> V( 20) amplitude = 0.4783 alpha
Excited state 11: excitation energy (eV) = 4.8680
Total energy for state 11: -154.37189848 au
<S**2> : 1.0084
S( 2) --> V( 5) amplitude = 0.9950 alpha
Excited state 12: excitation energy (eV) = 5.1207
Total energy for state 12: -154.36261306 au
<S**2> : 1.0098
S( 2) --> V( 6) amplitude = 0.2654 alpha
S( 2) --> V( 8) amplitude = 0.9381 alpha
Excited state 13: excitation energy (eV) = 5.3637
Total energy for state 13: -154.35368414 au
<S**2> : 1.0112
S( 2) --> V( 2) amplitude = 0.3094 alpha
S( 2) --> V( 7) amplitude = 0.8408 alpha
S( 2) --> V( 18) amplitude = -0.1881 alpha
S( 2) --> V( 19) amplitude = -0.3568 alpha
Excited state 14: excitation energy (eV) = 5.4238
Total energy for state 14: -154.35147285 au
<S**2> : 1.0100
S( 2) --> V( 6) amplitude = 0.9582 alpha
S( 2) --> V( 8) amplitude = -0.2701 alpha
Excited state 15: excitation energy (eV) = 5.9431
Total energy for state 15: -154.33239095 au
<S**2> : 1.0122
S( 1) --> V( 1) amplitude = 0.9630 alpha
S( 1) --> V( 16) amplitude = 0.1859 alpha
Excited state 16: excitation energy (eV) = 6.0679
Total energy for state 16: -154.32780316 au
<S**2> : 1.0101
S( 2) --> V( 3) amplitude = 0.2174 alpha
S( 2) --> V( 9) amplitude = 0.9538 alpha
Excited state 17: excitation energy (eV) = 6.0899
Total energy for state 17: -154.32699502 au
<S**2> : 1.0040
S( 2) --> V( 10) amplitude = 0.9880 alpha
Excited state 18: excitation energy (eV) = 6.1663
Total energy for state 18: -154.32418693 au
<S**2> : 1.0292
D( 11) --> S( 1) amplitude = -0.9751
Excited state 19: excitation energy (eV) = 6.1893
Total energy for state 19: -154.32334278 au
<S**2> : 1.0149
D( 10) --> S( 1) amplitude = -0.2381
D( 13) --> S( 2) amplitude = -0.4530
S( 1) --> V( 2) amplitude = 0.7759 alpha
S( 1) --> V( 7) amplitude = -0.2880 alpha
Excited state 20: excitation energy (eV) = 6.2242
Total energy for state 20: -154.32206158 au
<S**2> : 1.0182
D( 10) --> S( 1) amplitude = 0.3897
D( 13) --> S( 2) amplitude = 0.7268
D( 13) --> V( 13) amplitude = -0.1599
S( 1) --> V( 2) amplitude = 0.4851 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 26.93s
System time 0.00s
Wall time 30.44s
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.618 -10.618 -10.617 -10.617 -1.010 -0.798 -0.717 -0.606
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.474 -0.465 -0.465 -0.386 -0.279 -0.192
3 Ag 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g
-- Virtual --
0.014 0.023 0.024 0.042 0.070 0.076 0.088 0.093
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.097 0.103 0.107 0.114 0.122 0.132 0.134 0.135
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.161 0.170 0.195 0.203 0.221 0.240 0.277 0.280
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.298 0.310 0.332 0.340 0.348 0.351 0.377 0.383
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
0.390 0.390 0.426 0.439 0.457 0.499 0.500 0.502
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u
0.521 0.527 0.529 0.544 0.552 0.582 0.598 0.599
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.636 0.640 0.660 0.664 0.681 0.730 0.744 0.753
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.764 0.782 0.850 0.869 0.909 0.919 0.931 0.966
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
0.988 1.026 1.042 1.147 1.170 1.208 1.239 1.276
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.328 1.355 1.366 1.425 1.445 1.460 1.495 1.523
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.548 1.568 1.601 1.637 1.656 1.662 1.683 1.730
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.752 1.793 1.859 1.946 1.958 1.995 2.021 2.052
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.062 2.083 2.166 2.190 2.291 2.436 2.507 2.530
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.539 2.542 2.550 2.691 2.803 3.260 3.368 3.434
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.211
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.610 -10.610 -10.609 -10.609 -0.980 -0.762 -0.687 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.588 -0.466 -0.453 -0.378 -0.358
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.062 0.002 0.013 0.022 0.024 0.041 0.078 0.087
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.095 0.096 0.102 0.114 0.115 0.124 0.130 0.131
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 6 B3u
0.134 0.135 0.168 0.203 0.208 0.211 0.223 0.242
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.286 0.288 0.299 0.314 0.334 0.344 0.347 0.353
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.383 0.388 0.396 0.408 0.431 0.455 0.458 0.503
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
0.504 0.507 0.529 0.541 0.544 0.547 0.559 0.598
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
0.605 0.608 0.637 0.641 0.663 0.668 0.714 0.747
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.748 0.757 0.779 0.802 0.851 0.876 0.934 0.935
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
0.941 0.971 0.999 1.030 1.049 1.149 1.171 1.217
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.256 1.305 1.349 1.358 1.368 1.434 1.457 1.464
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.504 1.524 1.570 1.583 1.621 1.642 1.683 1.684
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.704 1.753 1.767 1.795 1.869 1.949 1.962 2.004
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.024 2.072 2.094 2.098 2.169 2.208 2.302 2.438
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.527 2.534 2.542 2.552 2.553 2.700 2.807 3.270
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.381 3.443 4.221
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.379046 0.561007
2 C 0.379046 0.561007
3 C 0.379046 0.561007
4 C 0.379046 0.561007
5 H -0.379046 -0.061007
6 H -0.379046 -0.061007
7 H -0.379046 -0.061007
8 H -0.379046 -0.061007
--------------------------------------------------------
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 -20.8912 XY -0.0000 YY -22.7909
XZ 0.0000 YZ 0.0000 ZZ -27.5079
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 -135.9971 XXXY 0.0000 XXYY -32.9378
XYYY 0.0000 YYYY -118.4898 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -32.9119 XYZZ 0.0000 YYZZ -30.3191
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1965
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonJan2511:40:032021MonJan2511:40:032021\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: 41.68s(wall), 37.87s(cpu)
Mon Jan 25 11:40:03 2021
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