Running Job 1 of 1 AVTZ/CBD_sf_td_blyp_avtz.inp qchem AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_blyp_avtz.inp_29651.0 /mnt/beegfs/tmpdir/qchem29651/ 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 15:51:50 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29651// 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 -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 = BLYP 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: 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 -155.2694751771 1.18e-02 2 -154.4884294461 1.79e-03 3 -154.2959518501 2.77e-03 4 -154.6237101011 1.74e-04 5 -154.6248449106 3.99e-05 6 -154.6249023355 6.53e-06 7 -154.6249043394 1.20e-06 8 -154.6249043980 4.08e-07 9 -154.6249044489 7.58e-08 10 -154.6249044202 1.46e-08 11 -154.6249044335 1.19e-09 12 -154.6249044334 4.61e-10 Convergence criterion met --------------------------------------- SCF time: CPU 44.01s wall 44.00s = 2.003914411 SCF energy in the final basis set = -154.6249044334 Total energy in the final basis set = -154.6249044334 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) = -0.5673 Total energy for state 1: -154.64575345 au : 0.0070 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 1.2573 Total energy for state 2: -154.57870059 au : 1.0039 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.3593 Total energy for state 3: -154.57495075 au : 1.0039 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 2.9783 Total energy for state 4: -154.51545423 au : 1.0039 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 3.1839 Total energy for state 5: -154.50789789 au : 0.0112 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 3.2472 Total energy for state 6: -154.50557124 au : 1.0039 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 3.3454 Total energy for state 7: -154.50196465 au : 1.0039 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 3.8269 Total energy for state 8: -154.48426706 au : 1.0038 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 3.8462 Total energy for state 9: -154.48355947 au : 1.0069 D( 13) --> S( 1) amplitude = 1.0000 Excited state 10: excitation energy (eV) = 4.3154 Total energy for state 10: -154.46631499 au : 1.0034 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 4.6175 Total energy for state 11: -154.45521548 au : 1.0038 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 4.7084 Total energy for state 12: -154.45187329 au : 1.0039 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 4.7265 Total energy for state 13: -154.45121046 au : 1.0038 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 4.7625 Total energy for state 14: -154.44988655 au : 1.0039 S( 2) --> V( 9) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 4.9049 Total energy for state 15: -154.44465153 au : 1.0039 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 5.0749 Total energy for state 16: -154.43840601 au : 1.0039 S( 2) --> V( 10) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 5.1739 Total energy for state 17: -154.43476853 au : 1.0039 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 5.1816 Total energy for state 18: -154.43448491 au : 1.0020 S( 2) --> V( 11) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 5.2720 Total energy for state 19: -154.43116195 au : 1.0039 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 5.3505 Total energy for state 20: -154.42827676 au : 1.0039 S( 2) --> V( 12) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.53s System time 0.00s Wall time 0.72s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -9.931 -9.931 -9.930 -9.930 -0.800 -0.617 -0.551 -0.470 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.465 -0.355 -0.352 -0.342 -0.283 -0.192 -0.121 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- -0.012 -0.003 0.001 0.014 0.019 0.033 0.047 0.048 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u 0.052 0.064 0.065 0.068 0.074 0.080 0.085 0.090 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.105 0.112 0.132 0.148 0.154 0.158 0.179 0.180 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 6 B1g 8 B2u 0.190 0.208 0.217 0.227 0.232 0.235 0.238 0.240 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 4 B1u 8 B1g 3 B2g 0.243 0.247 0.270 0.289 0.292 0.296 0.300 0.331 11 Ag 3 B3g 10 B3u 4 B3g 3 Au 12 Ag 4 B2g 13 Ag 0.339 0.347 0.356 0.361 0.364 0.365 0.388 0.388 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 10 B1g 12 B2u 0.398 0.407 0.411 0.412 0.423 0.454 0.460 0.464 14 Ag 4 Au 13 B2u 13 B3u 6 B1u 5 B2g 5 Au 11 B1g 0.470 0.502 0.513 0.545 0.549 0.564 0.602 0.604 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 6 B2g 0.607 0.609 0.610 0.616 0.638 0.676 0.684 0.701 15 B3u 15 B2u 6 B3g 14 B1g 17 Ag 16 B3u 6 Au 7 B1u 0.706 0.721 0.723 0.772 0.775 0.776 0.777 0.781 15 B1g 8 B1u 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 16 B1g 0.793 0.796 0.833 0.845 0.845 0.862 0.880 0.887 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 18 B3u 18 B2u 0.900 0.928 0.929 0.930 0.944 0.954 0.981 0.995 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 18 B1g 1.001 1.016 1.020 1.021 1.029 1.046 1.066 1.071 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g 1.097 1.118 1.143 1.157 1.167 1.197 1.216 1.222 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag 1.226 1.248 1.272 1.318 1.330 1.333 1.337 1.345 9 Au 22 B2u 23 B2u 25 Ag 12 B1u 23 B3u 10 Au 11 B3g 1.358 1.444 1.464 1.469 1.493 1.497 1.549 1.556 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u 1.566 1.577 1.600 1.622 1.633 1.637 1.675 1.688 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 24 B1g 26 B3u 1.701 1.717 1.731 1.746 1.758 1.810 1.830 1.831 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 26 B1g 27 B2u 1.854 1.879 1.903 1.963 1.979 1.990 2.058 2.079 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u 2.083 2.126 2.151 2.154 2.289 2.366 2.414 2.551 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.602 2.638 2.666 2.679 2.738 2.762 2.774 2.808 31 Ag 30 B3u 15 B2g 30 B1g 32 Ag 16 B1u 15 B3g 17 B1u 2.813 2.830 2.844 2.920 2.926 2.935 2.952 3.047 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.059 3.103 3.117 3.120 3.136 3.152 3.177 3.179 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.204 3.213 3.255 3.305 3.345 3.352 3.381 3.391 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u 3.395 3.454 3.455 3.476 3.492 3.540 3.570 3.577 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 35 B2u 17 Au 3.610 3.643 3.649 3.651 3.680 3.688 3.750 3.753 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u 3.770 3.802 3.822 3.853 3.904 3.924 3.945 3.964 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u 4.047 4.083 4.156 4.163 4.194 4.197 4.219 4.220 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 20 Au 21 B2g 40 B2u 4.254 4.373 4.444 4.467 4.512 4.623 4.638 4.647 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.651 4.660 4.736 4.754 4.765 4.827 4.932 5.025 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.061 5.113 5.224 5.244 5.273 5.290 5.372 5.566 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.624 5.636 5.739 5.922 5.956 6.268 6.472 6.487 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.161 13.873 16.037 16.439 16.473 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -9.924 -9.924 -9.924 -9.924 -0.782 -0.597 -0.534 -0.463 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.453 -0.349 -0.342 -0.298 -0.276 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.142 -0.075 -0.012 -0.002 0.002 0.020 0.038 0.049 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.052 0.053 0.054 0.066 0.069 0.076 0.076 0.082 7 Ag 5 B3u 1 Au 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 0.085 0.090 0.117 0.119 0.131 0.151 0.156 0.163 6 B3u 6 B2u 2 Au 7 B3u 5 B1g 8 B3u 9 Ag 7 B2u 0.184 0.186 0.192 0.208 0.219 0.231 0.233 0.242 8 B2u 6 B1g 3 B1u 10 Ag 9 B3u 7 B1g 9 B2u 8 B1g 0.245 0.245 0.246 0.253 0.274 0.299 0.299 0.304 3 B2g 4 B1u 11 Ag 3 B3g 10 B3u 4 B3g 12 Ag 3 Au 0.306 0.331 0.342 0.353 0.355 0.370 0.371 0.373 4 B2g 13 Ag 10 B2u 9 B1g 11 B3u 5 B1u 12 B3u 11 B2u 0.393 0.395 0.398 0.413 0.415 0.416 0.433 0.463 12 B2u 10 B1g 14 Ag 4 Au 13 B3u 13 B2u 6 B1u 5 Au 0.465 0.474 0.480 0.502 0.514 0.548 0.551 0.566 5 B2g 11 B1g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.604 0.609 0.612 0.615 0.623 0.627 0.645 0.678 16 Ag 15 B3u 15 B2u 6 B2g 14 B1g 6 B3g 17 Ag 16 B3u 0.698 0.713 0.717 0.727 0.734 0.778 0.780 0.781 6 Au 15 B1g 7 B1u 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g 0.781 0.787 0.797 0.803 0.841 0.853 0.857 0.872 18 Ag 16 B1g 17 B2u 19 Ag 20 Ag 9 B1u 8 B2g 8 B3g 0.893 0.899 0.909 0.930 0.937 0.939 0.948 0.969 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 0.983 0.995 1.004 1.023 1.024 1.036 1.044 1.056 22 Ag 18 B1g 20 B2u 8 Au 20 B3u 9 B2g 9 B3g 19 B1g 1.077 1.081 1.099 1.121 1.159 1.162 1.171 1.206 10 B3g 10 B2g 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 1.222 1.229 1.239 1.255 1.278 1.324 1.339 1.341 21 B1g 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 12 B1u 1.350 1.373 1.383 1.450 1.473 1.485 1.505 1.510 10 Au 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.569 1.573 1.583 1.595 1.604 1.645 1.648 1.655 25 B2u 11 Au 25 B3u 12 B2g 27 Ag 14 B1u 23 B1g 12 B3g 1.688 1.691 1.721 1.737 1.737 1.762 1.766 1.824 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.844 1.845 1.869 1.886 1.923 1.970 1.996 1.997 26 B1g 27 B2u 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 2.079 2.088 2.115 2.128 2.162 2.163 2.315 2.398 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 2.428 2.559 2.609 2.656 2.691 2.705 2.753 2.788 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 2.815 2.822 2.832 2.848 2.885 2.934 2.942 2.955 15 B3g 31 B3u 17 B1u 33 Ag 15 Au 31 B2u 18 B1u 32 B3u 2.970 3.073 3.075 3.120 3.135 3.143 3.145 3.180 34 Ag 32 B2u 16 B2g 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.187 3.201 3.234 3.238 3.280 3.328 3.360 3.363 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.399 3.403 3.421 3.476 3.483 3.502 3.523 3.555 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.582 3.590 3.624 3.658 3.671 3.672 3.702 3.725 35 B2u 17 Au 36 B3u 39 Ag 36 B2u 19 B3g 34 B1g 20 B2g 3.755 3.759 3.799 3.823 3.825 3.859 3.937 3.940 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 3.972 3.977 4.065 4.090 4.167 4.179 4.203 4.223 19 Au 38 B2u 36 B1g 39 B3u 40 B3u 39 B2u 37 B1g 40 B2u 4.232 4.237 4.262 4.380 4.450 4.490 4.519 4.627 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.646 4.654 4.661 4.676 4.737 4.755 4.791 4.833 21 Au 39 B1g 22 B3g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 4.937 5.030 5.079 5.130 5.236 5.249 5.275 5.294 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.377 5.569 5.632 5.638 5.761 5.927 5.958 6.272 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.475 6.493 7.166 13.885 16.048 16.451 16.485 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 -0.445173 0.524279 2 C -0.445173 0.524279 3 C -0.445173 0.524279 4 C -0.445173 0.524279 5 H 0.445173 -0.024279 6 H 0.445173 -0.024279 7 H 0.445173 -0.024279 8 H 0.445173 -0.024279 -------------------------------------------------------- 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 -21.5287 XY -0.0000 YY -23.2895 XZ 0.0000 YZ -0.0000 ZZ -27.3509 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 -140.1406 XXXY -0.0000 XXYY -35.9266 XYYY -0.0000 YYYY -121.9253 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -33.6727 XYZZ -0.0000 YYZZ -31.0397 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.3067 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:52:352021SunJan2415:52:352021\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: 45.61s(wall), 45.06s(cpu) Sun Jan 24 15:52:35 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************