Running Job 1 of 1 AVTZ/CBD_sf_td_pbe0_avtz.inp qchem AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_pbe0_avtz.inp_42181.0 /mnt/beegfs/tmpdir/qchem42181/ 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 11:12:32 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem42181// 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-PBE0 $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 = PBE0 BASIS = aug-cc-pVTZ 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-pVTZ There are 92 shells and 276 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 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.19E-06 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: 0.2500 Hartree-Fock + 0.7500 PBE Correlation: 1.0000 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 -155.3663254053 1.20e-02 2 -154.4367844899 1.24e-03 3 -154.4264982007 1.35e-03 4 -154.4999619027 7.77e-05 5 -154.5001884217 1.87e-05 6 -154.5002028481 3.21e-06 7 -154.5002037957 9.55e-07 8 -154.5002038651 2.66e-07 9 -154.5002038722 3.99e-08 10 -154.5002038508 4.03e-09 11 -154.5002038797 2.37e-09 12 -154.5002039079 2.65e-09 13 -154.5002038766 1.40e-09 14 -154.5002038684 7.18e-10 Convergence criterion met --------------------------------------- SCF time: CPU 124.88s wall 125.00s = 2.006123441 SCF energy in the final basis set = -154.5002038684 Total energy in the final basis set = -154.5002038684 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 0.004325 0.000365 2 0 20 0.000572 0.000158 3 2 18 0.000139 0.000074 4 14 6 0.000105 0.000064 5 17 3 0.000240 0.000121 6 18 2 0.000121 0.000087 7 18 2 0.000021 0.000013 8 19 1 0.000007 0.000001 9 20 0 0.000006 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.5966 Total energy for state 1: -154.52212826 au : 0.0126 S( 2) --> S( 1) amplitude = 0.9942 alpha Excited state 2: excitation energy (eV) = 1.0852 Total energy for state 2: -154.46032321 au : 2.0013 S( 1) --> S( 1) amplitude = 0.6597 alpha S( 2) --> S( 2) amplitude = 0.7457 alpha Excited state 3: excitation energy (eV) = 1.6994 Total energy for state 3: -154.43775198 au : 0.0209 S( 1) --> S( 1) amplitude = 0.7488 alpha S( 2) --> S( 2) amplitude = -0.6603 alpha Excited state 4: excitation energy (eV) = 3.4848 Total energy for state 4: -154.37213955 au : 0.0191 S( 1) --> S( 2) amplitude = 0.9898 alpha Excited state 5: excitation energy (eV) = 3.7149 Total energy for state 5: -154.36368291 au : 1.0065 S( 2) --> V( 1) amplitude = 0.9926 alpha Excited state 6: excitation energy (eV) = 3.9619 Total energy for state 6: -154.35460839 au : 1.0066 S( 2) --> V( 2) amplitude = 0.9667 alpha S( 2) --> V( 7) amplitude = -0.2115 alpha Excited state 7: excitation energy (eV) = 4.1067 Total energy for state 7: -154.34928359 au : 1.0066 S( 2) --> V( 3) amplitude = 0.9867 alpha Excited state 8: excitation energy (eV) = 4.1623 Total energy for state 8: -154.34724362 au : 1.0107 D( 13) --> S( 1) amplitude = 0.9898 Excited state 9: excitation energy (eV) = 4.6596 Total energy for state 9: -154.32896620 au : 1.0065 S( 2) --> V( 4) amplitude = 0.9829 alpha S( 2) --> V( 12) amplitude = -0.1720 alpha Excited state 10: excitation energy (eV) = 4.9437 Total energy for state 10: -154.31852585 au : 1.0060 S( 2) --> V( 5) amplitude = 0.9986 alpha Excited state 11: excitation energy (eV) = 5.1397 Total energy for state 11: -154.31132237 au : 1.0064 D( 12) --> S( 1) amplitude = 0.4438 S( 2) --> V( 11) amplitude = 0.8150 alpha S( 2) --> V( 19) amplitude = -0.3632 alpha Excited state 12: excitation energy (eV) = 5.2001 Total energy for state 12: -154.30910321 au : 1.0064 S( 2) --> V( 6) amplitude = 0.5329 alpha S( 2) --> V( 8) amplitude = 0.8323 alpha Excited state 13: excitation energy (eV) = 5.3035 Total energy for state 13: -154.30530565 au : 1.0068 S( 2) --> V( 2) amplitude = 0.2165 alpha S( 2) --> V( 7) amplitude = 0.9208 alpha S( 2) --> V( 18) amplitude = 0.2881 alpha Excited state 14: excitation energy (eV) = 5.3636 Total energy for state 14: -154.30309349 au : 1.0066 S( 2) --> V( 6) amplitude = 0.8421 alpha S( 2) --> V( 8) amplitude = -0.5344 alpha Excited state 15: excitation energy (eV) = 5.8209 Total energy for state 15: -154.28629133 au : 1.0067 S( 2) --> V( 3) amplitude = 0.1522 alpha S( 2) --> V( 9) amplitude = 0.9815 alpha Excited state 16: excitation energy (eV) = 5.8534 Total energy for state 16: -154.28509665 au : 1.0073 S( 1) --> V( 1) amplitude = 0.9800 alpha Excited state 17: excitation energy (eV) = 5.9158 Total energy for state 17: -154.28280125 au : 1.0045 S( 2) --> V( 10) amplitude = 0.9972 alpha Excited state 18: excitation energy (eV) = 6.0114 Total energy for state 18: -154.27928791 au : 1.0119 D( 10) --> S( 1) amplitude = -0.4323 D( 13) --> S( 2) amplitude = 0.8908 Excited state 19: excitation energy (eV) = 6.0695 Total energy for state 19: -154.27715272 au : 1.0135 D( 11) --> S( 1) amplitude = -0.9867 Excited state 20: excitation energy (eV) = 6.0881 Total energy for state 20: -154.27646888 au : 1.0047 S( 2) --> V( 13) amplitude = 0.9944 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 494.16s System time 0.00s Wall time 504.41s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.251 -10.251 -10.250 -10.250 -0.914 -0.714 -0.640 -0.541 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.540 -0.416 -0.414 -0.414 -0.337 -0.243 -0.164 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.002 0.012 0.014 0.033 0.038 0.047 0.063 0.066 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag 0.068 0.077 0.078 0.080 0.092 0.096 0.103 0.106 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.119 0.137 0.144 0.162 0.173 0.176 0.202 0.205 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 8 B2u 6 B1g 0.211 0.230 0.246 0.248 0.260 0.261 0.262 0.264 3 B1u 10 Ag 9 B3u 7 B1g 4 B1u 9 B2u 3 B2g 11 Ag 0.269 0.270 0.299 0.314 0.319 0.320 0.323 0.356 8 B1g 3 B3g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 13 Ag 0.362 0.376 0.379 0.388 0.393 0.393 0.412 0.420 10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag 0.422 0.427 0.435 0.437 0.448 0.482 0.483 0.492 10 B1g 4 Au 13 B2u 13 B3u 6 B1u 5 Au 5 B2g 11 B1g 0.499 0.524 0.546 0.569 0.580 0.605 0.626 0.636 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g 0.639 0.641 0.645 0.645 0.675 0.712 0.722 0.731 15 B2u 15 B3u 14 B1g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.755 0.759 0.769 0.807 0.809 0.810 0.813 0.828 8 B1u 15 B1g 16 B2u 7 B3g 18 Ag 7 B2g 17 B3u 17 B2u 0.830 0.833 0.873 0.880 0.881 0.897 0.915 0.923 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u 0.937 0.968 0.968 0.971 0.982 0.996 1.018 1.038 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g 1.043 1.054 1.061 1.061 1.070 1.102 1.107 1.111 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g 1.134 1.156 1.184 1.200 1.217 1.242 1.256 1.265 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag 1.271 1.294 1.319 1.361 1.377 1.379 1.380 1.403 9 Au 22 B2u 23 B2u 25 Ag 12 B1u 10 Au 23 B3u 11 B3g 1.413 1.494 1.514 1.514 1.540 1.548 1.601 1.610 11 B2g 22 B1g 13 B1u 24 B3u 26 Ag 24 B2u 11 Au 25 B2u 1.616 1.625 1.652 1.680 1.684 1.684 1.727 1.745 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u 1.753 1.767 1.787 1.798 1.822 1.862 1.886 1.890 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g 1.902 1.948 1.955 2.025 2.031 2.055 2.114 2.141 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u 2.143 2.184 2.207 2.218 2.368 2.455 2.487 2.610 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.689 2.710 2.749 2.762 2.824 2.841 2.867 2.887 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 2.909 2.911 2.936 2.997 3.017 3.019 3.037 3.128 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.153 3.186 3.199 3.211 3.230 3.233 3.262 3.262 32 B2u 19 B1u 35 Ag 16 B3g 17 B3g 31 B1g 33 B3u 36 Ag 3.291 3.303 3.333 3.382 3.428 3.448 3.472 3.475 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g 3.479 3.533 3.553 3.565 3.585 3.620 3.650 3.664 34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u 3.710 3.728 3.743 3.744 3.769 3.778 3.846 3.849 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u 3.865 3.884 3.902 3.948 3.999 4.002 4.034 4.053 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u 4.134 4.174 4.248 4.262 4.276 4.287 4.300 4.308 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u 4.346 4.467 4.531 4.561 4.598 4.709 4.722 4.733 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.744 4.746 4.823 4.840 4.853 4.926 5.040 5.133 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.149 5.199 5.333 5.348 5.377 5.395 5.479 5.678 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.737 5.742 5.833 6.030 6.058 6.384 6.584 6.597 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.294 14.117 16.313 16.732 16.765 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -10.243 -10.243 -10.242 -10.242 -0.890 -0.685 -0.615 -0.533 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.523 -0.409 -0.403 -0.333 -0.329 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.103 -0.035 0.008 0.017 0.019 0.036 0.060 0.069 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.074 0.074 0.082 0.090 0.092 0.096 0.098 0.101 5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 2 B3g 8 Ag 0.106 0.110 0.147 0.149 0.150 0.172 0.183 0.185 6 B3u 6 B2u 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u 0.211 0.214 0.219 0.234 0.251 0.258 0.265 0.272 8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 11 Ag 0.273 0.275 0.277 0.281 0.307 0.326 0.330 0.336 3 B2g 8 B1g 4 B1u 3 B3g 10 B3u 12 Ag 4 B3g 4 B2g 0.340 0.359 0.367 0.379 0.390 0.401 0.410 0.411 3 Au 13 Ag 10 B2u 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 0.420 0.424 0.431 0.439 0.443 0.443 0.466 0.490 12 B2u 14 Ag 10 B1g 4 Au 13 B3u 13 B2u 6 B1u 5 Au 0.499 0.506 0.513 0.528 0.550 0.576 0.585 0.609 5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.631 0.645 0.647 0.655 0.656 0.670 0.685 0.717 16 Ag 15 B2u 15 B3u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u 0.743 0.756 0.769 0.775 0.776 0.817 0.819 0.820 6 Au 7 B1u 15 B1g 8 B1u 16 B2u 7 B3g 18 Ag 17 B3u 0.820 0.834 0.840 0.843 0.884 0.893 0.898 0.912 7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 0.933 0.938 0.949 0.972 0.981 0.982 0.990 1.014 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 1.024 1.041 1.048 1.065 1.068 1.080 1.088 1.114 22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 1.121 1.124 1.140 1.161 1.204 1.206 1.222 1.252 10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 1.264 1.274 1.287 1.302 1.327 1.370 1.388 1.391 21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 1.394 1.435 1.443 1.501 1.525 1.533 1.554 1.564 10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.624 1.628 1.635 1.645 1.657 1.697 1.704 1.710 25 B2u 11 Au 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 1.740 1.749 1.775 1.789 1.794 1.816 1.831 1.878 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.902 1.905 1.919 1.956 1.977 2.033 2.049 2.063 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 2.137 2.150 2.175 2.186 2.220 2.228 2.394 2.489 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 2.501 2.618 2.697 2.728 2.761 2.802 2.841 2.865 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 2.908 2.912 2.918 2.930 2.976 3.019 3.026 3.040 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 3.054 3.155 3.168 3.203 3.216 3.233 3.243 3.256 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.271 3.282 3.319 3.326 3.357 3.404 3.443 3.458 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.489 3.491 3.500 3.555 3.579 3.588 3.616 3.635 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.663 3.675 3.725 3.750 3.754 3.766 3.789 3.812 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g 3.851 3.855 3.891 3.905 3.905 3.953 4.014 4.032 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 4.058 4.064 4.152 4.180 4.262 4.272 4.285 4.312 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u 4.317 4.318 4.353 4.474 4.537 4.581 4.604 4.713 21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.729 4.745 4.746 4.761 4.825 4.841 4.876 4.931 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.044 5.137 5.165 5.214 5.343 5.353 5.379 5.399 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.484 5.680 5.744 5.745 5.852 6.034 6.060 6.388 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.587 6.602 7.299 14.129 16.322 16.742 16.777 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.494535 0.516676 2 C -0.494535 0.516676 3 C -0.494535 0.516676 4 C -0.494535 0.516676 5 H 0.494535 -0.016676 6 H 0.494535 -0.016676 7 H 0.494535 -0.016676 8 H 0.494535 -0.016676 -------------------------------------------------------- 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 -20.7700 XY -0.0000 YY -22.6185 XZ 0.0000 YZ -0.0000 ZZ -27.2387 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 -134.7099 XXXY -0.0000 XXYY -32.7379 XYYY 0.0000 YYYY -117.0027 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -32.6688 XYZZ -0.0000 YYZZ -29.9416 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.7009 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:23:032021WedJan2711:23:032021\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: 630.55s(wall), 619.63s(cpu) Wed Jan 27 11:23:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************