Running Job 1 of 1 AVQZ/CBD_sf_td_blyp_avqz.inp qchem AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_blyp_avqz.inp_30144.0 /mnt/beegfs/tmpdir/qchem30144/ 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 Sun Jan 24 16:02:24 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem30144// 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-BLYP $end $molecule 0 3 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = BLYP BASIS = aug-cc-pVQZ 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 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 7720 shell pairs There are 105568 function pairs ( 171016 Cartesian) Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 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: B88 Correlation: 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 -153.1263261335 8.91e-04 2 -153.5452156012 5.32e-04 3 -152.6417330622 1.65e-03 4 -153.5830367118 3.22e-04 5 -153.6071388724 8.57e-05 6 -153.6085508821 2.05e-05 7 -153.6087831473 1.18e-05 8 -153.6089051396 7.73e-06 9 -153.6091467025 7.15e-06 10 -153.6093710352 4.32e-06 11 -153.6093748332 1.04e-06 12 -153.6093755735 5.06e-07 13 -153.6093745503 8.19e-08 14 -153.6093633733 5.38e-08 15 -153.6093646240 4.90e-08 16 -153.6093759635 5.83e-09 17 -153.6093744945 1.05e-08 18 -153.6093763595 1.94e-09 19 -153.6093766246 1.09e-10 Convergence criterion met --------------------------------------- SCF time: CPU 379.13s wall 379.00s = 2.186755313 SCF energy in the final basis set = -153.6093766246 Total energy in the final basis set = -153.6093766246 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.8664 Total energy for state 1: -153.57753874 au : 2.1284 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 0.8832 Total energy for state 2: -153.57691930 au : 1.1552 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.0115 Total energy for state 3: -153.57220622 au : 1.1655 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 1.0283 Total energy for state 4: -153.57158678 au : 0.1924 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 1.3724 Total energy for state 5: -153.55894301 au : 1.1536 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 1.3974 Total energy for state 6: -153.55802252 au : 1.1655 D( 13) --> S( 1) amplitude = 1.0000 Excited state 7: excitation energy (eV) = 1.4143 Total energy for state 7: -153.55740308 au : 1.1868 D( 13) --> S( 2) amplitude = 1.0000 Excited state 8: excitation energy (eV) = 1.4247 Total energy for state 8: -153.55702032 au : 2.1645 D( 12) --> S( 1) amplitude = 1.0000 Excited state 9: excitation energy (eV) = 1.4415 Total energy for state 9: -153.55640088 au : 1.1914 D( 12) --> S( 2) amplitude = 1.0000 Excited state 10: excitation energy (eV) = 1.4479 Total energy for state 10: -153.55616547 au : 2.1118 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 1.5175 Total energy for state 11: -153.55361049 au : 1.1868 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 1.5222 Total energy for state 12: -153.55343618 au : 2.1073 D( 11) --> S( 1) amplitude = 1.0000 Excited state 13: excitation energy (eV) = 1.5391 Total energy for state 13: -153.55281674 au : 1.1342 D( 11) --> S( 2) amplitude = 1.0000 Excited state 14: excitation energy (eV) = 1.5931 Total energy for state 14: -153.55083295 au : 1.1489 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 1.7810 Total energy for state 15: -153.54392583 au : 2.1496 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 1.9034 Total energy for state 16: -153.53942679 au : 0.1907 D( 13) --> V( 1) amplitude = 1.0000 Excited state 17: excitation energy (eV) = 1.9261 Total energy for state 17: -153.53859331 au : 1.1868 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 1.9307 Total energy for state 18: -153.53842459 au : 1.1898 D( 12) --> V( 1) amplitude = 1.0000 Excited state 19: excitation energy (eV) = 1.9790 Total energy for state 19: -153.53664925 au : 1.1489 D( 13) --> V( 2) amplitude = 1.0000 Excited state 20: excitation energy (eV) = 2.0045 Total energy for state 20: -153.53571341 au : 2.1386 D( 10) --> S( 1) amplitude = 1.0000 --------------------------------------------------- SETman timing summary (seconds) CPU time 1.88s System time 0.00s Wall time 2.23s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.095 -10.095 -10.095 -10.095 -0.560 -0.543 -0.521 -0.505 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g -0.288 -0.273 -0.255 -0.251 -0.250 -0.236 -0.231 3 Ag 3 B3u 3 B2u 4 Ag 1 B1u 1 B2g 3 B1g -- Virtual -- -0.222 -0.211 -0.208 -0.185 -0.155 -0.146 -0.129 -0.111 1 B3g 1 Au 4 B3u 4 B2u 4 B1g 5 Ag 5 B3u 5 B2u -0.100 0.003 0.013 0.014 0.025 0.025 0.036 0.043 5 B1g 6 Ag 6 B3u 6 B2u 2 B1u 6 B1g 7 Ag 2 B2g 0.045 0.045 0.046 0.049 0.061 0.080 0.089 0.092 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 8 B3u 9 Ag 0.097 0.102 0.109 0.138 0.143 0.144 0.145 0.147 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 4 B1u 3 B3g 3 B2g 0.158 0.163 0.163 0.167 0.190 0.190 0.197 0.200 10 Ag 9 B1g 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 5 B1u 0.204 0.208 0.208 0.209 0.210 0.215 0.219 0.229 3 Au 4 B3g 12 Ag 4 B2g 10 B1g 12 B2u 11 B1g 12 B3u 0.233 0.253 0.267 0.285 0.290 0.293 0.295 0.298 13 Ag 4 Au 14 Ag 6 B1u 5 Au 13 B2u 5 B2g 13 B3u 0.299 0.299 0.313 0.325 0.331 0.332 0.336 0.366 5 B3g 12 B1g 6 B2g 15 Ag 14 B3u 13 B1g 6 B3g 14 B2u 0.388 0.391 0.405 0.406 0.432 0.452 0.465 0.465 14 B1g 16 Ag 17 Ag 15 B2u 15 B3u 15 B1g 16 B2u 16 B3u 0.465 0.485 0.493 0.494 0.496 0.499 0.500 0.514 18 Ag 16 B1g 7 B1u 6 Au 17 B2u 17 B3u 8 B1u 19 Ag 0.518 0.530 0.540 0.544 0.550 0.551 0.556 0.558 18 B2u 18 B3u 19 B2u 7 B2g 20 Ag 19 B3u 7 B3g 9 B1u 0.558 0.570 0.572 0.591 0.592 0.611 0.614 0.615 17 B1g 10 B1u 21 Ag 8 B3g 8 B2g 9 B2g 7 Au 22 Ag 0.616 0.632 0.633 0.635 0.640 0.644 0.647 0.647 9 B3g 11 B1u 23 Ag 8 Au 20 B2u 18 B1g 20 B3u 10 B2g 0.666 0.668 0.668 0.670 0.695 0.695 0.697 0.698 10 B3g 21 B3u 21 B2u 9 Au 22 B3u 10 Au 12 B1u 19 B1g 0.698 0.707 0.726 0.730 0.738 0.746 0.746 0.757 24 Ag 23 B3u 22 B2u 20 B1g 21 B1g 25 Ag 11 B2g 11 B3g 0.757 0.775 0.776 0.785 0.787 0.802 0.807 0.816 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 22 B1g 13 B1u 0.817 0.833 0.841 0.849 0.864 0.877 0.879 0.906 25 B3u 23 B1g 27 Ag 25 B2u 11 Au 24 B1g 26 B3u 26 B2u 0.922 0.932 0.952 0.955 0.961 0.974 0.978 1.019 28 Ag 12 Au 14 B1u 13 B2g 27 B2u 27 B3u 25 B1g 13 B3g 1.032 1.074 1.084 1.103 1.115 1.115 1.120 1.127 26 B1g 13 Au 28 B3u 14 B2g 27 B1g 14 B3g 29 Ag 28 B2u 1.199 1.210 1.243 1.243 1.251 1.253 1.265 1.279 30 Ag 15 B1u 29 B2u 29 B3u 15 B2g 28 B1g 15 B3g 30 B2u 1.284 1.296 1.326 1.326 1.375 1.382 1.399 1.407 14 Au 30 B3u 29 B1g 31 Ag 15 Au 30 B1g 31 B3u 16 B1u 1.410 1.415 1.425 1.429 1.448 1.448 1.466 1.466 32 Ag 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 31 B1g 16 Au 1.470 1.489 1.498 1.527 1.536 1.544 1.607 1.611 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 34 B3u 35 Ag 1.620 1.622 1.642 1.679 1.687 1.708 1.710 1.730 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 36 Ag 35 B2u 1.737 1.739 1.752 1.757 1.761 1.771 1.776 1.791 35 B3u 19 B1u 34 B1g 18 B3g 18 B2g 36 B3u 37 Ag 35 B1g 1.792 1.797 1.797 1.800 1.802 1.812 1.829 1.832 36 B2u 18 Au 38 Ag 37 B2u 20 B1u 37 B3u 19 B2g 38 B3u 1.833 1.848 1.872 1.875 1.875 1.886 1.889 1.899 39 Ag 21 B1u 36 B1g 19 B3g 37 B1g 22 B1u 40 Ag 20 B2g 1.906 1.908 1.915 1.927 1.931 1.950 1.976 1.979 38 B2u 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u 1.980 1.984 2.003 2.013 2.014 2.024 2.033 2.042 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 44 Ag 23 B2g 2.042 2.055 2.061 2.062 2.065 2.066 2.068 2.091 24 B1u 38 B1g 41 B3u 42 B3u 40 B2u 45 Ag 22 B3g 43 B3u 2.093 2.097 2.100 2.102 2.111 2.118 2.120 2.142 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 40 B1g 42 B2u 44 B3u 2.147 2.165 2.170 2.171 2.175 2.187 2.188 2.199 24 B2g 46 Ag 22 Au 43 B2u 41 B1g 24 B3g 26 B1u 47 Ag 2.200 2.203 2.213 2.231 2.238 2.246 2.254 2.268 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 45 B3u 45 B2u 2.275 2.278 2.283 2.297 2.307 2.321 2.326 2.337 43 B1g 26 B2g 46 B3u 24 Au 48 Ag 26 B3g 47 B3u 25 Au 2.348 2.357 2.359 2.370 2.384 2.387 2.393 2.396 26 Au 46 B2u 28 B1u 27 B2g 47 B2u 44 B1g 27 B3g 48 B3u 2.406 2.435 2.440 2.448 2.458 2.484 2.515 2.552 45 B1g 49 Ag 48 B2u 46 B1g 29 B1u 47 B1g 28 B2g 50 Ag 2.552 2.582 2.590 2.601 2.603 2.607 2.621 2.642 29 B2g 28 B3g 27 Au 49 B2u 49 B3u 48 B1g 51 Ag 49 B1g 2.654 2.654 2.691 2.748 2.768 2.802 2.819 2.825 50 B2u 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 52 Ag 29 Au 2.853 2.862 2.886 2.899 2.906 2.949 2.963 2.965 52 B2u 50 B1g 30 B1u 51 B1g 30 B2g 52 B3u 52 B1g 53 Ag 2.998 3.005 3.012 3.047 3.091 3.117 3.217 3.234 53 B3u 30 B3g 53 B2u 54 Ag 30 Au 54 B3u 53 B1g 54 B2u 3.313 3.350 3.398 3.425 3.653 5.156 5.180 5.201 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g 5.263 5.286 5.389 5.421 5.449 5.459 5.506 5.516 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 32 B3g 33 B1u 5.522 5.538 5.545 5.549 5.554 5.554 5.588 5.592 58 Ag 57 B3u 56 B1g 32 B2g 58 B3u 57 B2u 59 Ag 58 B2u 5.613 5.614 5.617 5.627 5.629 5.641 5.644 5.659 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 33 B2g 59 B3u 35 B1u 5.660 5.667 5.687 5.692 5.694 5.697 5.710 5.742 60 B3u 58 B1g 33 Au 59 B2u 61 Ag 34 B3g 34 B2g 60 B2u 5.743 5.745 5.766 5.768 5.796 5.806 5.844 5.850 35 B2g 59 B1g 35 B3g 60 B1g 62 Ag 34 Au 61 B2u 36 B1u 5.863 5.904 5.921 5.927 5.931 5.934 5.939 5.973 61 B3u 63 Ag 62 B2u 36 B2g 36 B3g 35 Au 37 B1u 62 B3u 5.984 5.991 5.994 6.017 6.017 6.026 6.027 6.030 61 B1g 38 B1u 64 Ag 63 B2u 37 B2g 37 B3g 38 B2g 63 B3u 6.037 6.049 6.054 6.059 6.071 6.072 6.083 6.086 36 Au 64 B3u 39 B1u 62 B1g 65 Ag 38 B3g 37 Au 39 B2g 6.096 6.098 6.115 6.116 6.129 6.142 6.150 6.151 38 Au 40 B1u 64 B2u 66 Ag 65 B2u 63 B1g 39 B3g 40 B2g 6.166 6.183 6.219 6.226 6.246 6.247 6.250 6.265 65 B3u 64 B1g 39 Au 66 B3u 67 Ag 65 B1g 40 B3g 41 B1u 6.265 6.266 6.267 6.269 6.272 6.273 6.274 6.282 68 Ag 66 B2u 67 B3u 41 B2g 68 B3u 40 Au 67 B2u 66 B1g 6.288 6.297 6.302 6.317 6.326 6.345 6.355 6.357 41 B3g 69 Ag 41 Au 67 B1g 68 B2u 42 B1u 69 B2u 70 Ag 6.361 6.364 6.371 6.380 6.403 6.422 6.427 6.443 69 B3u 42 B2g 42 B3g 70 B2u 42 Au 68 B1g 43 B1u 70 B3u 6.458 6.464 6.473 6.506 6.513 6.530 6.560 6.566 43 B2g 43 B3g 71 Ag 71 B3u 69 B1g 43 Au 70 B1g 71 B2u 6.567 6.689 6.751 6.756 6.782 6.815 6.839 6.854 72 Ag 72 B3u 72 B2u 71 B1g 73 Ag 72 B1g 73 B3u 73 B2u 7.007 7.225 7.271 7.275 7.308 7.676 7.735 7.745 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag 7.747 7.796 7.816 7.823 7.901 8.048 8.061 8.061 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag 8.062 8.072 8.079 8.087 8.131 8.133 8.174 8.193 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 77 B2u 8.227 8.251 8.260 8.269 8.280 8.300 8.301 8.332 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 78 B3u 78 B2u 8.384 8.863 8.868 8.877 8.996 19.889 20.015 20.163 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u 20.274 80 B1g Beta MOs, Unrestricted -- Occupied -- -10.085 -10.085 -10.085 -10.085 -0.528 -0.509 -0.487 -0.470 1 B1g 1 B3u 1 B2u 1 Ag 2 Ag 2 B3u 2 B2u 2 B1g -0.286 -0.273 -0.259 -0.243 -0.239 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- -0.199 -0.198 -0.181 -0.178 -0.166 -0.154 -0.151 -0.140 4 B3u 1 B1u 1 B2g 4 B2u 1 B3g 5 Ag 1 Au 4 B1g -0.126 -0.102 -0.087 0.002 0.011 0.012 0.023 0.032 5 B3u 5 B2u 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 0.035 0.045 0.046 0.047 0.048 0.053 0.061 0.078 7 Ag 7 B2u 7 B3u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 0.091 0.092 0.097 0.099 0.109 0.138 0.141 0.143 8 B3u 9 Ag 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 0.147 0.148 0.155 0.160 0.163 0.164 0.191 0.192 3 B2g 4 B1u 10 Ag 10 B2u 9 B1g 10 B3u 11 B2u 11 B3u 0.194 0.201 0.207 0.208 0.209 0.212 0.212 0.215 11 Ag 3 Au 5 B1u 10 B1g 12 Ag 12 B2u 4 B3g 4 B2g 0.218 0.227 0.234 0.261 0.274 0.292 0.296 0.298 11 B1g 12 B3u 13 Ag 4 Au 14 Ag 5 Au 12 B1g 13 B2u 0.300 0.302 0.302 0.304 0.331 0.332 0.332 0.335 6 B1u 5 B2g 13 B3u 5 B3g 13 B1g 6 B2g 15 Ag 14 B3u 0.349 0.367 0.396 0.396 0.399 0.404 0.427 0.450 6 B3g 14 B2u 16 Ag 14 B1g 17 Ag 15 B2u 15 B3u 15 B1g 0.464 0.467 0.467 0.482 0.499 0.499 0.501 0.509 18 Ag 16 B2u 16 B3u 16 B1g 17 B2u 7 B1u 17 B3u 8 B1u 0.511 0.519 0.521 0.536 0.537 0.547 0.551 0.554 6 Au 18 B2u 19 Ag 19 B2u 18 B3u 7 B2g 19 B3u 20 Ag 0.555 0.559 0.559 0.572 0.573 0.585 0.589 0.611 7 B3g 17 B1g 9 B1u 10 B1u 21 Ag 8 B3g 8 B2g 7 Au 0.620 0.620 0.627 0.630 0.633 0.637 0.643 0.643 22 Ag 9 B2g 9 B3g 11 B1u 23 Ag 20 B2u 8 Au 18 B1g 0.651 0.657 0.667 0.667 0.673 0.674 0.692 0.693 20 B3u 10 B2g 21 B2u 21 B3u 9 Au 10 B3g 19 B1g 24 Ag 0.699 0.700 0.701 0.718 0.735 0.740 0.744 0.746 12 B1u 22 B3u 10 Au 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 0.747 0.760 0.762 0.774 0.777 0.784 0.797 0.809 25 Ag 11 B3g 23 B2u 26 Ag 24 B3u 24 B2u 12 B2g 12 B3g 0.813 0.819 0.824 0.835 0.847 0.855 0.870 0.880 22 B1g 25 B3u 13 B1u 23 B1g 27 Ag 25 B2u 11 Au 26 B3u 0.883 0.904 0.923 0.946 0.958 0.959 0.967 0.972 24 B1g 26 B2u 28 Ag 12 Au 14 B1u 27 B2u 13 B2g 27 B3u 0.978 1.035 1.037 1.090 1.096 1.110 1.119 1.120 25 B1g 13 B3g 26 B1g 13 Au 28 B3u 14 B2g 14 B3g 29 Ag 1.125 1.136 1.194 1.244 1.244 1.248 1.257 1.272 27 B1g 28 B2u 30 Ag 29 B2u 29 B3u 15 B1u 28 B1g 30 B2u 1.289 1.292 1.293 1.305 1.329 1.335 1.386 1.395 15 B2g 30 B3u 14 Au 15 B3g 31 Ag 29 B1g 30 B1g 31 B3u 1.401 1.407 1.407 1.408 1.418 1.423 1.445 1.446 16 B1u 32 Ag 15 Au 31 B2u 16 B3g 16 B2g 32 B3u 33 Ag 1.459 1.463 1.472 1.495 1.495 1.526 1.538 1.543 31 B1g 16 Au 32 B2u 33 B3u 32 B1g 17 B1u 33 B2u 34 Ag 1.609 1.610 1.619 1.623 1.645 1.691 1.702 1.708 35 Ag 34 B3u 17 B2g 17 B3g 33 B1g 18 B1u 34 B2u 17 Au 1.723 1.728 1.735 1.750 1.759 1.761 1.765 1.776 36 Ag 35 B2u 35 B3u 34 B1g 18 B3g 19 B1u 18 B2g 36 B3u 1.786 1.788 1.795 1.796 1.800 1.803 1.816 1.823 37 Ag 36 B2u 35 B1g 18 Au 38 Ag 37 B2u 37 B3u 20 B1u 1.840 1.846 1.849 1.868 1.870 1.875 1.891 1.894 38 B3u 19 B2g 39 Ag 36 B1g 21 B1u 37 B1g 40 Ag 19 B3g 1.916 1.919 1.920 1.931 1.941 1.952 1.960 1.980 22 B1u 41 Ag 38 B2u 20 B2g 21 B2g 42 Ag 20 B3g 19 Au 2.000 2.003 2.005 2.009 2.010 2.023 2.028 2.039 39 B3u 21 B3g 39 B2u 20 Au 43 Ag 23 B1u 40 B3u 22 B2g 2.047 2.053 2.064 2.069 2.072 2.075 2.078 2.080 24 B1u 44 Ag 23 B2g 38 B1g 40 B2u 22 B3g 41 B3u 45 Ag 2.083 2.096 2.113 2.118 2.119 2.124 2.128 2.131 42 B3u 43 B3u 23 B3g 25 B1u 39 B1g 21 Au 41 B2u 42 B2u 2.136 2.154 2.154 2.169 2.174 2.194 2.194 2.196 40 B1g 24 B2g 44 B3u 46 Ag 43 B2u 41 B1g 22 Au 24 B3g 2.201 2.202 2.204 2.216 2.232 2.236 2.237 2.252 47 Ag 26 B1u 44 B2u 25 B2g 42 B1g 23 Au 27 B1u 25 B3g 2.256 2.267 2.273 2.281 2.282 2.287 2.289 2.320 45 B3u 45 B2u 26 B2g 46 B3u 43 B1g 48 Ag 24 Au 47 B3u 2.328 2.342 2.368 2.369 2.370 2.380 2.383 2.388 26 B3g 25 Au 28 B1u 26 Au 46 B2u 44 B1g 27 B2g 47 B2u 2.389 2.401 2.416 2.437 2.438 2.443 2.450 2.477 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 48 B2u 46 B1g 47 B1g 2.525 2.545 2.551 2.568 2.604 2.607 2.608 2.609 28 B2g 29 B2g 50 Ag 28 B3g 49 B2u 51 Ag 49 B3u 27 Au 2.609 2.637 2.642 2.664 2.681 2.748 2.787 2.794 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 2.831 2.847 2.855 2.860 2.883 2.902 2.904 2.970 52 Ag 29 Au 50 B1g 52 B2u 30 B1u 30 B2g 51 B1g 53 Ag 2.974 2.985 2.991 3.002 3.007 3.039 3.098 3.117 52 B3u 52 B1g 53 B3u 53 B2u 30 B3g 54 Ag 30 Au 54 B3u 3.210 3.231 3.302 3.342 3.399 3.420 3.653 5.202 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 5.226 5.247 5.277 5.333 5.404 5.450 5.487 5.495 31 B2g 31 B3g 56 Ag 31 Au 56 B3u 56 B2u 32 B1u 57 Ag 5.549 5.550 5.554 5.563 5.565 5.580 5.584 5.590 32 B3g 33 B1u 58 Ag 56 B1g 57 B3u 57 B2u 32 B2g 58 B3u 5.627 5.629 5.647 5.651 5.663 5.666 5.669 5.683 58 B2u 59 Ag 60 Ag 57 B1g 34 B1u 32 Au 33 B3g 59 B3u 5.690 5.695 5.699 5.700 5.713 5.733 5.734 5.737 33 B2g 35 B1u 58 B1g 60 B3u 61 Ag 33 Au 34 B3g 59 B2u 5.748 5.773 5.775 5.787 5.803 5.806 5.817 5.843 34 B2g 60 B2u 35 B2g 59 B1g 60 B1g 35 B3g 62 Ag 34 Au 5.866 5.891 5.898 5.940 5.952 5.964 5.978 5.979 61 B2u 61 B3u 36 B1u 63 Ag 62 B2u 35 Au 36 B3g 36 B2g 5.997 6.003 6.018 6.036 6.038 6.058 6.060 6.066 37 B1u 62 B3u 61 B1g 64 Ag 38 B1u 63 B2u 63 B3u 37 B2g 6.073 6.078 6.085 6.087 6.094 6.097 6.100 6.116 37 B3g 38 B2g 64 B3u 36 Au 62 B1g 39 B1u 65 Ag 38 B3g 6.124 6.128 6.129 6.133 6.134 6.147 6.151 6.160 66 Ag 39 B2g 37 Au 64 B2u 38 Au 40 B1u 63 B1g 65 B2u 6.174 6.194 6.195 6.206 6.230 6.230 6.232 6.234 65 B3u 40 B2g 39 B3g 64 B1g 67 Ag 41 B1u 40 B3g 66 B3u 6.235 6.237 6.245 6.247 6.250 6.252 6.256 6.262 41 B2g 66 B2u 67 B3u 39 Au 40 Au 65 B1g 68 Ag 66 B1g 6.273 6.277 6.312 6.316 6.320 6.320 6.333 6.335 68 B3u 67 B2u 42 B1u 41 B3g 69 Ag 67 B1g 42 B2g 68 B2u 6.335 6.338 6.342 6.342 6.355 6.369 6.377 6.399 69 B3u 70 Ag 41 Au 42 B3g 69 B2u 70 B2u 42 Au 43 B1u 6.403 6.436 6.443 6.462 6.464 6.502 6.508 6.521 68 B1g 43 B2g 43 B3g 70 B3u 71 Ag 69 B1g 71 B3u 43 Au 6.556 6.579 6.579 6.699 6.763 6.765 6.768 6.833 71 B2u 70 B1g 72 Ag 72 B3u 71 B1g 72 B2u 73 Ag 72 B1g 6.836 6.851 7.011 7.165 7.209 7.213 7.246 7.624 73 B3u 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 7.683 7.693 7.695 7.744 7.764 7.771 7.850 8.000 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 8.013 8.014 8.014 8.025 8.032 8.039 8.083 8.087 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 8.128 8.148 8.182 8.207 8.214 8.224 8.237 8.255 77 B3u 77 B2u 46 B1u 46 B2g 78 Ag 46 B3g 77 B1g 46 Au 8.256 8.287 8.340 8.821 8.826 8.835 8.955 19.905 78 B3u 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 20.031 20.180 20.291 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.004589 0.710971 2 C 0.004589 0.710971 3 C 0.004589 0.710971 4 C 0.004589 0.710971 5 H -0.004589 -0.210971 6 H -0.004589 -0.210971 7 H -0.004589 -0.210971 8 H -0.004589 -0.210971 -------------------------------------------------------- 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 -33.4380 XY 0.0000 YY -32.8251 XZ -0.0000 YZ -0.0000 ZZ -30.1991 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 -696.2983 XXXY 0.0000 XXYY -206.9608 XYYY 0.0000 YYYY -553.8403 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -119.8371 XYZZ 0.0000 YYZZ -97.5748 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -40.3409 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2416:08:492021SunJan2416:08:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\\@ Total job time: 384.61s(wall), 383.60s(cpu) Sun Jan 24 16:08:49 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************