Running Job 1 of 1 cbutadiene_rect_sf_bhhlyp.inp qchem cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_rect_sf_bhhlyp.inp_24175.0 /mnt/beegfs/tmpdir/qchem24175/ 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 6 08:37:27 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem24175// 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-BHHLYP $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 = BHHLYP 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 -38.9659174759 2.27e-02 2 -136.3312970481 2.84e+00 3 -122.2949116759 2.82e+00 4 -105.3781201043 2.79e+00 5 -434.1446880278 4.01e+00 6 -435.9037600564 4.01e+00 7 -438.7964234536 4.03e+00 8 -421.8235009925 3.94e+00 9 -485.1339711327 4.27e+00 10 -484.5587739131 4.25e+00 11 -486.5445216880 4.26e+00 12 -442.4393392691 4.03e+00 13 -409.9916901426 3.88e+00 14 -435.7710193781 4.01e+00 15 -443.9823248538 4.05e+00 16 -442.7063351421 4.03e+00 17 60.8238999236 3.28e-01 18 -139.3036872004 5.46e-01 19 207.1363651869 1.06e+00 20 648.2239877815 2.96e+00 21 169.7569418869 9.63e-01 22 -195.8531824839 4.95e-01 23 361.5715767664 1.66e+00 24 372.3941812182 1.64e+00 25 870.5204113652 3.28e+00 26 586.5538598638 2.18e+00 27 206.0109986100 1.34e+00 28 49.5613429708 7.83e-01 29 -1911.3662622121 7.72e+00 30 429.0311802829 1.92e+00 31 -3.7363581779 6.24e-01 32 244.0518137482 3.76e+00 33 -125.1608567226 2.45e-01 34 -86.9489173242 8.31e-02 35 -144.7104751152 5.88e-02 36 -145.0571333151 5.39e-02 37 -149.4095835235 4.18e-02 38 -151.5436340670 2.96e-02 39 -150.7350207093 2.06e-02 40 -153.0827054337 9.19e-03 41 -154.5536417071 1.15e-03 42 -154.5766563117 7.61e-04 43 -154.5884650052 9.55e-05 44 -154.5887315373 2.20e-05 45 -154.5887510607 5.62e-06 46 -154.5887527954 1.34e-06 47 -154.5887529475 3.38e-07 48 -154.5887529465 9.68e-08 49 -154.5887529438 2.06e-08 50 -154.5887529442 2.35e-09 51 -154.5887529443 3.60e-10 Convergence criterion met --------------------------------------- SCF time: CPU 109.01s wall 109.00s = 2.008261063 SCF energy in the final basis set = -154.5887529443 Total energy in the final basis set = -154.5887529443 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 0.013483 0.000961 2 0 20 0.001987 0.000309 3 0 20 0.000503 0.000082 4 1 19 0.000195 0.000060 5 14 6 0.000203 0.000158 6 18 2 0.000081 0.000072 7 19 1 0.000025 0.000018 8 19 1 0.000009 0.000003 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) = -1.0367 Total energy for state 1: -154.62685048 au : 0.0273 S( 1) --> S( 2) amplitude = 0.1565 alpha S( 2) --> S( 1) amplitude = 0.9802 alpha Excited state 2: excitation energy (eV) = 0.5463 Total energy for state 2: -154.56867613 au : 2.0175 S( 1) --> S( 1) amplitude = 0.6838 alpha S( 2) --> S( 2) amplitude = 0.7220 alpha Excited state 3: excitation energy (eV) = 1.7763 Total energy for state 3: -154.52347533 au : 0.0182 S( 1) --> S( 1) amplitude = 0.7241 alpha S( 2) --> S( 2) amplitude = -0.6865 alpha Excited state 4: excitation energy (eV) = 3.4915 Total energy for state 4: -154.46044379 au : 0.0357 S( 1) --> S( 2) amplitude = 0.9755 alpha S( 2) --> S( 1) amplitude = -0.1703 alpha Excited state 5: excitation energy (eV) = 4.3517 Total energy for state 5: -154.42883273 au : 1.0193 D( 13) --> S( 1) amplitude = 0.9666 S( 2) --> V( 2) amplitude = -0.1729 alpha Excited state 6: excitation energy (eV) = 4.9251 Total energy for state 6: -154.40775828 au : 1.0096 D( 11) --> S( 1) amplitude = -0.6223 S( 2) --> V( 5) amplitude = 0.7666 alpha Excited state 7: excitation energy (eV) = 4.9336 Total energy for state 7: -154.40744720 au : 1.0138 D( 13) --> S( 1) amplitude = 0.2095 S( 2) --> V( 2) amplitude = 0.8961 alpha S( 2) --> V( 6) amplitude = -0.3628 alpha Excited state 8: excitation energy (eV) = 5.1210 Total energy for state 8: -154.40055929 au : 1.0118 S( 2) --> V( 1) amplitude = 0.9894 alpha Excited state 9: excitation energy (eV) = 5.6661 Total energy for state 9: -154.38052825 au : 1.0132 S( 2) --> V( 3) amplitude = 0.9850 alpha Excited state 10: excitation energy (eV) = 5.8651 Total energy for state 10: -154.37321475 au : 1.0169 D( 12) --> S( 1) amplitude = 0.1693 S( 1) --> V( 1) amplitude = -0.1642 alpha S( 2) --> V( 4) amplitude = 0.9563 alpha Excited state 11: excitation energy (eV) = 6.1694 Total energy for state 11: -154.36203191 au : 1.0274 D( 12) --> S( 1) amplitude = 0.9706 S( 2) --> V( 4) amplitude = -0.1693 alpha Excited state 12: excitation energy (eV) = 6.2518 Total energy for state 12: -154.35900270 au : 1.0174 D( 10) --> S( 1) amplitude = 0.4708 D( 13) --> S( 2) amplitude = 0.8714 Excited state 13: excitation energy (eV) = 6.5645 Total energy for state 13: -154.34751292 au : 1.0125 S( 2) --> V( 2) amplitude = 0.3821 alpha S( 2) --> V( 6) amplitude = 0.8998 alpha Excited state 14: excitation energy (eV) = 6.8876 Total energy for state 14: -154.33563951 au : 1.0139 D( 10) --> S( 1) amplitude = 0.8698 D( 13) --> S( 2) amplitude = -0.4726 Excited state 15: excitation energy (eV) = 6.9438 Total energy for state 15: -154.33357230 au : 1.0079 D( 11) --> S( 1) amplitude = 0.7717 S( 2) --> V( 5) amplitude = 0.6311 alpha Excited state 16: excitation energy (eV) = 7.2316 Total energy for state 16: -154.32299558 au : 1.0133 S( 1) --> V( 2) amplitude = 0.8978 alpha S( 1) --> V( 6) amplitude = -0.4071 alpha Excited state 17: excitation energy (eV) = 7.5058 Total energy for state 17: -154.31292085 au : 1.0149 S( 1) --> V( 1) amplitude = 0.9740 alpha S( 2) --> V( 4) amplitude = 0.1826 alpha Excited state 18: excitation energy (eV) = 7.5312 Total energy for state 18: -154.31198765 au : 1.0116 S( 2) --> V( 7) amplitude = 0.9859 alpha Excited state 19: excitation energy (eV) = 8.0789 Total energy for state 19: -154.29186037 au : 1.0154 S( 1) --> V( 3) amplitude = 0.9760 alpha Excited state 20: excitation energy (eV) = 8.2871 Total energy for state 20: -154.28420635 au : 1.0221 D( 12) --> S( 2) amplitude = -0.6085 S( 1) --> V( 4) amplitude = 0.7729 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 89.37s System time 0.00s Wall time 94.98s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.605 -10.605 -10.604 -10.604 -1.005 -0.794 -0.713 -0.604 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.601 -0.473 -0.463 -0.463 -0.383 -0.277 -0.190 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.083 0.094 0.098 0.113 0.117 0.170 0.213 0.237 1 Au 5 Ag 4 B3u 4 B2u 3 B1g 5 B3u 6 Ag 5 B2u 0.277 0.293 0.308 0.340 0.354 0.382 0.385 0.400 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 2 B3g 5 B1g 6 B2u 0.408 0.455 0.462 0.488 0.495 0.502 0.518 0.578 8 Ag 2 Au 7 B3u 9 Ag 8 B3u 7 B2u 6 B1g 7 B1g 0.584 0.584 0.670 0.715 0.758 0.762 0.776 0.815 3 B1u 8 B2u 4 B1u 9 B3u 3 B3g 9 B2u 3 B2g 8 B1g 0.903 0.938 0.955 0.976 0.999 1.029 1.040 1.054 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 4 B2g 3 Au 10 B3u 1.066 1.083 1.116 1.159 1.173 1.209 1.234 1.256 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 10 B1g 12 B2u 1.307 1.349 1.351 1.364 1.373 1.381 1.382 1.467 4 Au 11 B1g 14 Ag 5 B2g 13 B3u 13 B2u 5 B3g 12 B1g 1.498 1.602 1.638 1.665 1.666 1.706 1.783 1.838 5 Au 13 B1g 15 Ag 6 B1u 14 B3u 14 B1g 14 B2u 6 B2g 1.915 1.918 2.033 2.190 2.223 2.386 2.424 2.442 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 7 B1u 18 Ag 2.450 2.464 2.473 2.521 2.571 2.610 2.619 2.689 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 17 B3u 17 B2u 2.708 2.747 2.800 2.810 2.823 2.827 2.986 2.986 7 B2g 7 B3g 18 B2u 20 Ag 16 B1g 18 B3u 19 B2u 21 Ag 3.005 3.018 3.046 3.066 3.069 3.080 3.108 3.149 17 B1g 19 B3u 8 B3g 8 B2g 10 B1u 22 Ag 9 B2g 20 B3u 3.164 3.191 3.226 3.245 3.252 3.256 3.284 3.289 7 Au 11 B1u 18 B1g 9 B3g 8 Au 20 B2u 10 B3g 10 B2g 3.363 3.389 3.404 3.436 3.478 3.514 3.565 3.572 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 24 Ag 11 B2g 3.583 3.590 3.640 3.659 3.680 3.694 3.694 3.702 9 Au 22 B2u 12 B1u 25 Ag 23 B2u 21 B1g 11 B3g 10 Au 3.717 3.800 3.855 3.901 3.916 3.923 3.969 3.993 23 B3u 24 B3u 13 B1u 12 B2g 22 B1g 24 B2u 14 B1u 25 B3u 4.034 4.057 4.063 4.079 4.094 4.127 4.131 4.271 12 B3g 11 Au 25 B2u 26 Ag 23 B1g 13 B3g 13 B2g 14 B2g 4.272 4.292 4.397 4.439 4.476 4.522 4.526 4.567 27 Ag 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 27 B3u 25 B1g 4.651 4.788 4.799 4.806 4.900 4.931 4.964 4.967 14 B3g 13 Au 15 B1u 29 Ag 27 B2u 28 B2u 28 B3u 30 Ag 5.000 5.027 5.113 5.150 5.167 5.224 5.228 5.285 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 14 Au 28 B1g 5.321 5.392 5.788 5.808 5.816 5.841 6.160 6.298 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 31 B3u 33 Ag 6.425 6.439 6.887 7.084 7.728 7.766 7.883 8.290 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 31 B1g 34 B3u 8.430 8.489 8.560 9.556 9.713 11.602 14.856 19.769 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 35 B3u 35 B2u 29.956 35 B1g Beta MOs, Unrestricted -- Occupied -- -10.597 -10.597 -10.596 -10.596 -0.975 -0.759 -0.683 -0.593 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.586 -0.465 -0.451 -0.375 -0.356 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.057 0.014 0.096 0.104 0.116 0.121 0.172 0.177 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 5 B3u 0.220 0.240 0.278 0.311 0.314 0.354 0.383 0.401 6 Ag 5 B2u 7 Ag 2 B1u 4 B1g 6 B3u 2 B2g 5 B1g 0.407 0.416 0.418 0.468 0.493 0.495 0.499 0.510 8 Ag 6 B2u 2 B3g 7 B3u 9 Ag 2 Au 8 B3u 7 B2u 0.524 0.584 0.592 0.610 0.705 0.716 0.766 0.776 6 B1g 7 B1g 8 B2u 3 B1u 4 B1u 9 B3u 9 B2u 3 B3g 0.794 0.831 0.910 0.943 0.964 0.981 1.004 1.049 3 B2g 8 B1g 9 B1g 10 Ag 11 Ag 12 Ag 10 B2u 3 Au 1.053 1.058 1.076 1.106 1.120 1.163 1.187 1.211 4 B2g 10 B3u 5 B1u 4 B3g 11 B3u 11 B2u 12 B3u 13 Ag 1.236 1.268 1.327 1.354 1.358 1.376 1.383 1.385 10 B1g 12 B2u 4 Au 11 B1g 14 Ag 13 B3u 5 B2g 13 B2u 1.399 1.478 1.521 1.607 1.641 1.674 1.693 1.710 5 B3g 12 B1g 5 Au 13 B1g 15 Ag 14 B3u 6 B1u 14 B1g 1.796 1.869 1.921 1.948 2.048 2.193 2.231 2.397 14 B2u 6 B2g 16 Ag 6 B3g 17 Ag 15 B2u 15 B3u 16 B3u 2.446 2.452 2.459 2.489 2.504 2.536 2.583 2.629 7 B1u 18 Ag 15 B1g 8 B1u 6 Au 16 B2u 19 Ag 9 B1u 2.633 2.693 2.733 2.768 2.813 2.817 2.834 2.835 17 B3u 17 B2u 7 B2g 7 B3g 20 Ag 18 B2u 18 B3u 16 B1g 2.994 3.012 3.017 3.035 3.066 3.083 3.083 3.092 19 B2u 17 B1g 21 Ag 19 B3u 8 B3g 8 B2g 22 Ag 10 B1u 3.133 3.172 3.188 3.207 3.232 3.265 3.270 3.278 9 B2g 20 B3u 7 Au 11 B1u 18 B1g 9 B3g 20 B2u 8 Au 3.301 3.304 3.366 3.410 3.417 3.446 3.483 3.518 10 B3g 10 B2g 23 Ag 19 B1g 20 B1g 21 B2u 21 B3u 22 B3u 3.568 3.588 3.593 3.594 3.663 3.666 3.691 3.710 24 Ag 9 Au 11 B2g 22 B2u 25 Ag 12 B1u 23 B2u 21 B1g 3.711 3.716 3.723 3.801 3.866 3.917 3.921 3.924 11 B3g 10 Au 23 B3u 24 B3u 13 B1u 22 B1g 12 B2g 24 B2u 3.972 3.997 4.046 4.073 4.075 4.077 4.097 4.138 14 B1u 25 B3u 12 B3g 25 B2u 11 Au 26 Ag 23 B1g 13 B3g 4.139 4.278 4.285 4.306 4.399 4.440 4.475 4.525 13 B2g 27 Ag 14 B2g 12 Au 24 B1g 26 B3u 26 B2u 28 Ag 4.532 4.568 4.673 4.810 4.811 4.811 4.909 4.932 27 B3u 25 B1g 14 B3g 13 Au 29 Ag 15 B1u 27 B2u 28 B2u 4.964 4.973 5.020 5.030 5.114 5.152 5.179 5.235 28 B3u 30 Ag 26 B1g 31 Ag 27 B1g 29 B2u 15 B2g 15 B3g 5.244 5.293 5.325 5.393 5.790 5.810 5.828 5.844 14 Au 28 B1g 29 B3u 32 Ag 30 B3u 29 B1g 15 Au 30 B2u 6.167 6.301 6.427 6.446 6.890 7.087 7.733 7.777 31 B3u 33 Ag 30 B1g 31 B2u 32 B3u 32 B2u 33 B3u 34 Ag 7.888 8.300 8.434 8.500 8.570 9.560 9.717 11.606 31 B1g 34 B3u 33 B2u 34 B2u 32 B1g 33 B1g 34 B1g 35 Ag 14.861 19.773 29.962 35 B3u 35 B2u 35 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.175658 0.513697 2 C -0.175658 0.513697 3 C -0.175658 0.513697 4 C -0.175658 0.513697 5 H 0.175658 -0.013697 6 H 0.175658 -0.013697 7 H 0.175658 -0.013697 8 H 0.175658 -0.013697 -------------------------------------------------------- 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 -20.6523 XY 0.0000 YY -22.3945 XZ -0.0000 YZ -0.0000 ZZ -27.1116 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 -133.2606 XXXY -0.0000 XXYY -31.9853 XYYY -0.0000 YYYY -113.8644 XXXZ 0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -31.7967 XYZZ -0.0000 YYZZ -28.3486 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.6679 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan608:40:522021WedJan608:40:522021\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: 205.06s(wall), 198.64s(cpu) Wed Jan 6 08:40:52 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************