Running Job 1 of 1 cbutadiene_rect_sf_blyp.inp qchem cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_blyp.inp_45136.0 /mnt/beegfs/tmpdir/qchem45136/ 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 Fri Jan 15 08:38:28 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem45136// 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 C 1 ccs C 2 ccd 1 ccc C 3 ccs 2 ccc 1 dihh H 1 hc 2 hccs 3 dihc H 2 hc 3 hccd 4 dihc H 3 hc 4 hccs 1 dihc H 4 hc 1 hccd 2 dihc ccs 1.566000 ccd 1.343000 hc 1.074000 ccc 90.000 hccs 134.910 hccd 135.090 dihh 0.000 dihc 180.000 $end $rem JOBTYPE = sp METHOD = BLYP BASIS = CC-PVTZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 500 MAX_CIS_CYCLES = 500 SPIN_FLIP = TRUE UNRESTRICTED = TRUE N_FROZEN_CORE = 0 CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7830000000 0.6715000000 -0.0000000000 2 C -0.7830000000 0.6715000000 0.0000000000 3 C -0.7830000000 -0.6715000000 0.0000000000 4 C 0.7830000000 -0.6715000000 -0.0000000000 5 H 1.5412388325 1.4321246597 -0.0000000000 6 H -1.5412388325 1.4321246597 0.0000000000 7 H -1.5412388325 -1.4321246597 0.0000000000 8 H 1.5412388325 -1.4321246597 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.88215601 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is cc-pVTZ There are 64 shells and 200 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) 1.566000 C ( 3) 2.063009 1.343000 C ( 4) 1.343000 2.063009 1.566000 H ( 5) 1.074000 2.445534 3.134856 2.236104 H ( 6) 2.445534 1.074000 2.236104 3.134856 3.082478 H ( 7) 3.134856 2.236104 1.074000 2.445534 4.207801 2.864249 H ( 8) 2.236104 3.134856 2.445534 1.074000 2.864249 4.207801 H ( 7) H ( 8) 3.082478 A cutoff of 1.0D-12 yielded 2050 shell pairs There are 20280 function pairs Smallest overlap matrix eigenvalue = 3.76E-05 Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000145 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 10.376820 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 -40.7159791590 2.23e-02 2 -134.2331640861 1.49e-01 3 1389.7934759829 4.44e+00 4 1475.2185595795 4.82e+00 5 1502.7895636336 4.94e+00 6 1428.3039068151 4.36e+00 7 1803.7501392681 5.24e+00 8 2047.0998842466 6.11e+00 9 711.0449847291 4.58e+00 10 623.0416625551 4.54e+00 11 588.2404663115 9.12e+00 12 615.5540493676 1.20e+01 13 613.7758192379 1.18e+01 14 608.7468912598 1.16e+01 15 666.5496906532 1.81e+01 16 669.2887941801 1.94e+01 17 180.4071134772 4.68e-01 18 -52.7099839888 1.40e-01 19 -18.7802362203 1.80e-01 20 -133.5186191636 6.69e-02 21 -154.3408960992 4.13e-03 22 -154.1984783722 4.35e-03 23 -154.5951125420 1.24e-03 24 -154.6250627011 1.09e-04 25 -154.6252607846 3.00e-05 26 -154.6252551661 3.41e-06 27 -154.6252420324 1.38e-06 28 -154.6252337028 4.27e-07 29 -154.6252306043 6.84e-08 30 -154.6252302755 9.30e-09 31 -154.6252302146 1.18e-09 32 -154.6252302122 1.69e-10 Convergence criterion met --------------------------------------- SCF time: CPU 54.61s wall 55.00s = 2.003765689 SCF energy in the final basis set = -154.6252302122 Total energy in the final basis set = -154.6252302122 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) = -0.5876 Total energy for state 1: -154.64682243 au : 0.0056 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 1.3073 Total energy for state 2: -154.57718708 au : 1.0038 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.3795 Total energy for state 3: -154.57453579 au : 1.0038 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 3.2743 Total energy for state 4: -154.50490044 au : 0.0065 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 3.8509 Total energy for state 5: -154.48371336 au : 1.0055 D( 13) --> S( 1) amplitude = 1.0000 Excited state 6: excitation energy (eV) = 4.4050 Total energy for state 6: -154.46335064 au : 1.0036 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 4.4990 Total energy for state 7: -154.45989335 au : 1.0036 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 5.0031 Total energy for state 8: -154.44136914 au : 1.0036 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 9: excitation energy (eV) = 5.1014 Total energy for state 9: -154.43775805 au : 1.0038 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 5.1027 Total energy for state 10: -154.43770772 au : 1.0035 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 5.4633 Total energy for state 11: -154.42445799 au : 1.0045 D( 12) --> S( 1) amplitude = 1.0000 Excited state 12: excitation energy (eV) = 5.7327 Total energy for state 12: -154.41455689 au : 1.0055 D( 11) --> S( 1) amplitude = 1.0000 Excited state 13: excitation energy (eV) = 5.7457 Total energy for state 13: -154.41407801 au : 1.0063 D( 13) --> S( 2) amplitude = 1.0000 Excited state 14: excitation energy (eV) = 5.8447 Total energy for state 14: -154.41044273 au : 1.0055 D( 10) --> S( 1) amplitude = 1.0000 Excited state 15: excitation energy (eV) = 6.0531 Total energy for state 15: -154.40278194 au : 1.0037 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 6.3720 Total energy for state 16: -154.39106400 au : 1.0036 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 6.4661 Total energy for state 17: -154.38760671 au : 1.0036 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 6.9701 Total energy for state 18: -154.36908250 au : 1.0036 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 7.0684 Total energy for state 19: -154.36547140 au : 1.0038 S( 1) --> V( 4) amplitude = 1.0000 alpha Excited state 20: excitation energy (eV) = 7.0698 Total energy for state 20: -154.36542108 au : 1.0035 S( 1) --> V( 5) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.32s System time 0.00s Wall time 0.55s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -9.928 -9.928 -9.927 -9.927 -0.796 -0.614 -0.548 -0.467 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.463 -0.353 -0.349 -0.339 -0.280 -0.189 -0.117 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.021 0.041 0.043 0.064 0.066 0.101 0.149 0.179 1 Au 4 B3u 5 Ag 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.214 0.220 0.224 0.260 0.283 0.306 0.307 0.318 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 2 B3g 6 B2u 0.329 0.372 0.381 0.410 0.418 0.420 0.451 0.475 8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g 0.484 0.494 0.580 0.634 0.661 0.677 0.679 0.694 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g 0.804 0.838 0.858 0.880 0.898 0.918 0.937 0.953 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 0.956 0.970 1.002 1.038 1.064 1.097 1.114 1.137 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.188 1.220 1.226 1.248 1.250 1.259 1.266 1.351 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g 1.368 1.485 1.486 1.505 1.540 1.588 1.647 1.667 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g 1.742 1.776 1.860 2.036 2.067 2.210 2.253 2.280 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag 2.287 2.288 2.301 2.335 2.394 2.436 2.452 2.528 8 B1u 6 Au 15 B1g 16 B2u 19 Ag 9 B1u 17 B3u 7 B2g 2.530 2.573 2.619 2.624 2.649 2.661 2.793 2.805 17 B2u 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u 2.825 2.826 2.861 2.881 2.881 2.898 2.918 2.966 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 2.974 3.014 3.038 3.058 3.059 3.068 3.099 3.110 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g 3.190 3.194 3.229 3.255 3.284 3.338 3.366 3.382 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g 3.396 3.416 3.471 3.473 3.501 3.508 3.511 3.511 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 10 Au 11 B3g 21 B1g 3.522 3.619 3.671 3.724 3.732 3.733 3.787 3.791 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 14 B1u 25 B3u 3.862 3.863 3.868 3.902 3.922 3.955 3.955 4.074 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag 4.079 4.106 4.196 4.254 4.294 4.312 4.315 4.386 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g 4.442 4.579 4.602 4.616 4.683 4.737 4.760 4.775 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u 4.791 4.840 4.932 4.954 4.963 5.023 5.051 5.065 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g 5.112 5.177 5.571 5.574 5.607 5.615 5.931 6.071 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag 6.205 6.223 6.657 6.857 7.480 7.500 7.641 8.019 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.163 8.215 8.278 9.256 9.404 11.297 14.485 19.287 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 29.283 35 B1g Beta MOs, Unrestricted -- Occupied -- -9.921 -9.921 -9.920 -9.920 -0.779 -0.595 -0.531 -0.461 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.450 -0.346 -0.339 -0.294 -0.272 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.138 -0.069 0.045 0.049 0.067 0.071 0.071 0.106 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 5 B3u 0.159 0.182 0.217 0.228 0.243 0.271 0.305 0.320 6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 0.330 0.333 0.335 0.389 0.399 0.417 0.425 0.429 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u 0.459 0.483 0.493 0.512 0.605 0.639 0.677 0.683 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 0.695 0.716 0.810 0.843 0.866 0.890 0.906 0.943 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 0.949 0.958 0.967 0.995 1.009 1.043 1.082 1.101 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.117 1.154 1.216 1.227 1.234 1.255 1.265 1.269 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g 1.286 1.369 1.397 1.491 1.494 1.535 1.551 1.595 5 B3g 12 B1g 5 Au 15 Ag 13 B1g 6 B1u 14 B3u 14 B1g 1.664 1.702 1.777 1.786 1.877 2.043 2.079 2.226 14 B2u 6 B2g 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 2.278 2.295 2.316 2.318 2.331 2.354 2.410 2.459 7 B1u 18 Ag 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 2.471 2.537 2.559 2.602 2.629 2.644 2.666 2.673 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u 2.817 2.833 2.835 2.848 2.886 2.902 2.902 2.912 19 B2u 21 Ag 17 B1g 19 B3u 8 B3g 22 Ag 8 B2g 10 B1u 2.950 3.000 3.007 3.036 3.046 3.087 3.090 3.094 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.122 3.133 3.195 3.232 3.248 3.274 3.291 3.347 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.372 3.404 3.410 3.426 3.479 3.514 3.518 3.528 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au 3.532 3.534 3.538 3.622 3.687 3.726 3.734 3.767 23 B3u 11 B3g 21 B1g 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g 3.792 3.798 3.882 3.885 3.892 3.902 3.927 3.973 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g 3.982 4.083 4.100 4.127 4.199 4.255 4.294 4.321 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.321 4.387 4.476 4.613 4.620 4.625 4.701 4.739 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 4.775 4.778 4.823 4.844 4.938 4.956 4.983 5.041 30 Ag 28 B3u 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 5.080 5.087 5.118 5.179 5.574 5.577 5.620 5.630 28 B1g 14 Au 29 B3u 32 Ag 30 B3u 29 B1g 30 B2u 15 Au 5.945 6.078 6.209 6.239 6.665 6.865 7.492 7.520 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 7.652 8.038 8.171 8.237 8.298 9.267 9.413 11.307 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 14.497 19.296 29.293 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.118059 0.513242 2 C -0.118059 0.513242 3 C -0.118059 0.513242 4 C -0.118059 0.513242 5 H 0.118059 -0.013242 6 H 0.118059 -0.013242 7 H 0.118059 -0.013242 8 H 0.118059 -0.013242 -------------------------------------------------------- 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 -21.2608 XY -0.0000 YY -22.8756 XZ -0.0000 YZ 0.0000 ZZ -26.9001 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 -137.5185 XXXY 0.0000 XXYY -34.5005 XYYY 0.0000 YYYY -117.4185 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -32.0736 XYZZ 0.0000 YYZZ -28.5359 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.3974 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:39:242021FriJan1508:39:242021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.074\C,1,1.343,2,135.09\H,3,1.074,1,135.09,2,0,0\C,3,1.566,1,90,2,-180,0\H,5,1.074,3,134.91,1,180,0\C,5,1.343,3,90,1,-0,0\H,7,1.074,5,135.09,3,180,0\\\@ Total job time: 55.97s(wall), 55.20s(cpu) Fri Jan 15 08:39:24 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************