Running Job 1 of 1 cbutadiene_rect_sf_b3lyp.inp qchem cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_b3lyp.inp_46602.0 /mnt/beegfs/tmpdir/qchem46602/ 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 08:40:06 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46602// 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-B3LYP $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 = B3LYP 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 0.8100 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 -40.0361457567 2.24e-02 2 -1273.0031001744 1.11e+01 3 -1275.4986280676 1.11e+01 4 -1275.4965099432 1.11e+01 5 -1276.6827951893 1.11e+01 6 -1276.6267849534 1.11e+01 7 -1274.9892106278 1.11e+01 8 -1274.5423309298 1.11e+01 9 -1274.6677315466 1.11e+01 10 -1274.9512053904 1.11e+01 11 -1276.1781435975 1.11e+01 12 -1277.4128876601 1.11e+01 13 -1278.0145895946 1.11e+01 14 -1278.8382028612 1.11e+01 15 -1278.5473613853 1.11e+01 16 -1276.8475552505 1.11e+01 17 223.5400949914 2.80e-01 18 -77.8002792493 5.35e-02 19 -148.0491612541 1.77e-02 20 -154.0083118616 6.00e-03 21 -154.1801147269 4.96e-03 22 -154.6901441584 4.42e-04 23 -154.6945393827 8.91e-05 24 -154.6946710257 6.16e-06 25 -154.6946715307 1.96e-06 26 -154.6946715429 2.79e-07 27 -154.6946715207 5.13e-08 28 -154.6946715186 6.31e-09 29 -154.6946715183 1.33e-09 30 -154.6946715185 1.26e-10 Convergence criterion met --------------------------------------- SCF time: CPU 64.50s wall 65.00s = 2.005068110 SCF energy in the final basis set = -154.6946715185 Total energy in the final basis set = -154.6946715185 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 0.005578 0.000381 2 0 20 0.000411 0.000077 3 6 14 0.000073 0.000023 4 16 4 0.000023 0.000010 5 19 1 0.000008 0.000002 6 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) = -0.7448 Total energy for state 1: -154.72204238 au : 0.0096 S( 2) --> S( 1) amplitude = 0.9967 alpha Excited state 2: excitation energy (eV) = 1.0057 Total energy for state 2: -154.65771089 au : 1.9978 S( 1) --> S( 1) amplitude = 0.6563 alpha S( 2) --> S( 2) amplitude = 0.7533 alpha Excited state 3: excitation energy (eV) = 1.5150 Total energy for state 3: -154.63899563 au : 0.0182 S( 1) --> S( 1) amplitude = 0.7536 alpha S( 2) --> S( 2) amplitude = -0.6568 alpha Excited state 4: excitation energy (eV) = 3.3492 Total energy for state 4: -154.57159017 au : 0.0133 S( 1) --> S( 2) amplitude = 0.9956 alpha Excited state 5: excitation energy (eV) = 4.0641 Total energy for state 5: -154.54531797 au : 1.0083 D( 13) --> S( 1) amplitude = 0.9964 Excited state 6: excitation energy (eV) = 4.7408 Total energy for state 6: -154.52045104 au : 1.0059 S( 2) --> V( 2) amplitude = 0.9809 alpha S( 2) --> V( 6) amplitude = -0.1759 alpha Excited state 7: excitation energy (eV) = 4.7723 Total energy for state 7: -154.51929306 au : 1.0056 S( 2) --> V( 1) amplitude = 0.9981 alpha Excited state 8: excitation energy (eV) = 5.1019 Total energy for state 8: -154.50717884 au : 1.0051 D( 12) --> S( 1) amplitude = -0.5236 S( 2) --> V( 5) amplitude = 0.8497 alpha Excited state 9: excitation energy (eV) = 5.3578 Total energy for state 9: -154.49777486 au : 1.0059 S( 2) --> V( 3) amplitude = 0.9974 alpha Excited state 10: excitation energy (eV) = 5.5074 Total energy for state 10: -154.49227746 au : 1.0061 S( 2) --> V( 4) amplitude = 0.9940 alpha Excited state 11: excitation energy (eV) = 5.9281 Total energy for state 11: -154.47681613 au : 1.0103 D( 11) --> S( 1) amplitude = 0.9965 Excited state 12: excitation energy (eV) = 5.9661 Total energy for state 12: -154.47542031 au : 1.0085 D( 10) --> S( 1) amplitude = -0.3854 D( 13) --> S( 2) amplitude = 0.9209 Excited state 13: excitation energy (eV) = 5.9896 Total energy for state 13: -154.47455681 au : 1.0051 D( 12) --> S( 1) amplitude = 0.8505 S( 2) --> V( 5) amplitude = 0.5250 alpha Excited state 14: excitation energy (eV) = 6.2574 Total energy for state 14: -154.46471660 au : 1.0076 D( 10) --> S( 1) amplitude = 0.9206 D( 13) --> S( 2) amplitude = 0.3857 Excited state 15: excitation energy (eV) = 6.2950 Total energy for state 15: -154.46333489 au : 1.0058 S( 2) --> V( 2) amplitude = 0.1774 alpha S( 2) --> V( 6) amplitude = 0.9796 alpha Excited state 16: excitation energy (eV) = 6.8494 Total energy for state 16: -154.44296104 au : 1.0061 S( 1) --> V( 2) amplitude = 0.9793 alpha S( 1) --> V( 6) amplitude = -0.1896 alpha Excited state 17: excitation energy (eV) = 6.8976 Total energy for state 17: -154.44118839 au : 1.0066 S( 1) --> V( 1) amplitude = 0.9950 alpha Excited state 18: excitation energy (eV) = 7.4954 Total energy for state 18: -154.41922027 au : 1.0066 S( 1) --> V( 3) amplitude = 0.9954 alpha Excited state 19: excitation energy (eV) = 7.5619 Total energy for state 19: -154.41677561 au : 1.0056 S( 1) --> V( 4) amplitude = 0.1908 alpha S( 2) --> V( 7) amplitude = 0.9764 alpha Excited state 20: excitation energy (eV) = 7.6481 Total energy for state 20: -154.41360837 au : 1.0066 S( 1) --> V( 4) amplitude = 0.9781 alpha S( 2) --> V( 7) amplitude = -0.1904 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 61.49s System time 0.00s Wall time 64.21s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.197 -10.196 -10.196 -10.196 -0.886 -0.692 -0.620 -0.527 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.525 -0.406 -0.401 -0.395 -0.327 -0.230 -0.152 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.040 0.061 0.061 0.081 0.084 0.124 0.170 0.199 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.235 0.247 0.251 0.287 0.307 0.333 0.333 0.347 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u 0.355 0.401 0.409 0.439 0.442 0.448 0.474 0.510 8 Ag 2 Au 7 B3u 8 B3u 9 Ag 7 B2u 6 B1g 7 B1g 0.520 0.523 0.610 0.661 0.694 0.706 0.712 0.740 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g 0.837 0.873 0.891 0.912 0.933 0.956 0.973 0.988 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 0.994 1.009 1.042 1.081 1.102 1.136 1.156 1.178 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.229 1.266 1.270 1.288 1.294 1.302 1.307 1.392 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g 1.414 1.527 1.541 1.563 1.585 1.629 1.696 1.730 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g 1.806 1.826 1.923 2.093 2.125 2.275 2.315 2.339 6 B3g 16 Ag 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag 2.352 2.355 2.356 2.403 2.458 2.499 2.513 2.588 8 B1u 15 B1g 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u 2.594 2.636 2.685 2.692 2.713 2.721 2.865 2.871 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 21 Ag 19 B2u 2.891 2.897 2.929 2.949 2.950 2.964 2.988 3.033 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 3.044 3.078 3.108 3.127 3.130 3.137 3.166 3.175 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g 3.252 3.266 3.293 3.322 3.355 3.402 3.439 3.452 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g 3.468 3.476 3.533 3.541 3.566 3.577 3.578 3.579 22 B2u 9 Au 12 B1u 25 Ag 23 B2u 11 B3g 21 B1g 10 Au 3.594 3.685 3.738 3.794 3.794 3.803 3.853 3.866 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u 3.925 3.935 3.939 3.967 3.985 4.017 4.019 4.147 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 27 Ag 4.149 4.174 4.270 4.322 4.361 4.391 4.393 4.452 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 27 B3u 28 Ag 25 B1g 4.519 4.656 4.674 4.687 4.764 4.809 4.838 4.845 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 30 Ag 28 B3u 4.869 4.908 4.999 5.026 5.038 5.097 5.116 5.146 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g 5.190 5.256 5.652 5.661 5.684 5.699 6.016 6.156 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag 6.286 6.303 6.743 6.942 7.574 7.601 7.732 8.123 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.264 8.319 8.386 9.371 9.522 11.417 14.633 19.482 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 29.559 35 B1g Beta MOs, Unrestricted -- Occupied -- -10.189 -10.189 -10.188 -10.188 -0.863 -0.666 -0.598 -0.519 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.510 -0.399 -0.390 -0.325 -0.319 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.112 -0.041 0.063 0.068 0.084 0.089 0.107 0.130 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u 0.179 0.202 0.238 0.259 0.266 0.300 0.331 0.348 6 Ag 5 B2u 7 Ag 4 B1g 2 B1u 6 B3u 2 B2g 5 B1g 0.356 0.362 0.364 0.417 0.432 0.444 0.448 0.456 8 Ag 2 B3g 6 B2u 7 B3u 2 Au 8 B3u 9 Ag 7 B2u 0.483 0.517 0.528 0.544 0.639 0.665 0.711 0.711 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 3 B3g 9 B2u 0.728 0.761 0.843 0.877 0.900 0.921 0.940 0.981 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 0.983 0.993 1.005 1.033 1.047 1.086 1.118 1.139 3 Au 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.159 1.194 1.254 1.272 1.278 1.298 1.308 1.309 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 13 B2u 5 B2g 1.325 1.407 1.441 1.534 1.546 1.593 1.594 1.635 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 1.711 1.763 1.835 1.840 1.939 2.098 2.135 2.288 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.339 2.352 2.369 2.379 2.394 2.420 2.472 2.520 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 2.530 2.594 2.622 2.661 2.697 2.707 2.728 2.732 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 16 B1g 18 B3u 2.882 2.900 2.901 2.917 2.952 2.968 2.968 2.978 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u 3.017 3.062 3.073 3.098 3.115 3.152 3.156 3.161 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.187 3.195 3.257 3.297 3.309 3.337 3.362 3.409 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.444 3.474 3.476 3.484 3.547 3.568 3.581 3.597 24 Ag 22 B2u 11 B2g 9 Au 25 Ag 12 B1u 23 B2u 10 Au 3.598 3.600 3.602 3.688 3.752 3.797 3.804 3.822 11 B3g 21 B1g 23 B3u 24 B3u 13 B1u 22 B1g 24 B2u 12 B2g 3.858 3.871 3.942 3.954 3.958 3.966 3.989 4.033 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B2g 4.038 4.154 4.167 4.192 4.274 4.323 4.360 4.398 13 B3g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.399 4.453 4.548 4.685 4.690 4.695 4.779 4.810 27 B3u 25 B1g 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 4.848 4.849 4.896 4.911 5.003 5.028 5.054 5.112 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 5.143 5.159 5.195 5.258 5.655 5.664 5.703 5.704 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 6.028 6.161 6.290 6.315 6.750 6.948 7.582 7.619 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 7.741 8.138 8.271 8.337 8.403 9.379 9.529 11.425 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 14.642 19.489 29.567 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.143761 0.513452 2 C -0.143761 0.513452 3 C -0.143761 0.513452 4 C -0.143761 0.513452 5 H 0.143761 -0.013452 6 H 0.143761 -0.013452 7 H 0.143761 -0.013452 8 H 0.143761 -0.013452 -------------------------------------------------------- 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 -20.9361 XY 0.0000 YY -22.6064 XZ 0.0000 YZ 0.0000 ZZ -26.9545 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 -135.2166 XXXY 0.0000 XXYY -33.1499 XYYY 0.0000 YYYY -115.4854 XXXZ -0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -31.8763 XYZZ 0.0000 YYZZ -28.3791 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3790 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriJan1508:42:162021FriJan1508:42:162021\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: 129.75s(wall), 126.27s(cpu) Fri Jan 15 08:42:16 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************