Running Job 1 of 1 CBD_sf_td_BHHLYP_avtz.inp qchem CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_BHHLYP_avtz.inp_31823.0 /mnt/beegfs/tmpdir/qchem31823/ 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 Mon Mar 22 14:44:20 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem31823// 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 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = BHHLYP 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 = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 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) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-12 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.12E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 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: 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 -155.6908640642 1.24e-02 2 -154.5818805908 9.99e-04 3 -154.6004332601 7.77e-04 4 -154.6241191463 8.59e-05 5 -154.6244504833 1.11e-05 6 -154.6244587132 3.91e-06 7 -154.6244604173 9.05e-07 8 -154.6244605551 1.09e-07 9 -154.6244604832 1.75e-08 10 -154.6244605583 6.44e-09 11 -154.6244605218 1.98e-09 12 -154.6244605851 2.07e-09 13 -154.6244605646 6.04e-10 Convergence criterion met --------------------------------------- SCF time: CPU 80.97s wall 81.00s = 2.008535358 SCF energy in the final basis set = -154.6244605646 Total energy in the final basis set = -154.6244605646 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 NRoots was altered as: 8 --> 10 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 10 0.004300 0.000959 2 0 10 0.000750 0.000099 3 0 10 0.000166 0.000025 4 2 8 0.000037 0.000007 5 6 4 0.000011 0.000004 6 9 1 0.000005 0.000001 7 10 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.4955 Total energy for state 1: -154.60625180 au : 0.0428 S( 1) --> S( 1) amplitude = 0.6869 alpha S( 2) --> S( 2) amplitude = 0.6869 alpha Excited state 2: excitation energy (eV) = 0.5409 Total energy for state 2: -154.60458177 au : 2.0195 S( 1) --> S( 1) amplitude = -0.6928 alpha S( 2) --> S( 2) amplitude = 0.6928 alpha Excited state 3: excitation energy (eV) = 1.7447 Total energy for state 3: -154.56034381 au : 0.0208 S( 1) --> S( 2) amplitude = 0.6996 alpha S( 2) --> S( 1) amplitude = -0.6996 alpha Excited state 4: excitation energy (eV) = 1.9269 Total energy for state 4: -154.55364808 au : 0.0182 S( 1) --> S( 2) amplitude = 0.7006 alpha S( 2) --> S( 1) amplitude = 0.7006 alpha Excited state 5: excitation energy (eV) = 4.6906 Total energy for state 5: -154.45208508 au : 1.0110 S( 2) --> V( 1) amplitude = 0.9650 alpha S( 2) --> V( 14) amplitude = 0.2280 alpha Excited state 6: excitation energy (eV) = 4.6906 Total energy for state 6: -154.45208508 au : 1.0110 S( 1) --> V( 1) amplitude = 0.9650 alpha S( 1) --> V( 14) amplitude = 0.2280 alpha Excited state 7: excitation energy (eV) = 5.0203 Total energy for state 7: -154.43996647 au : 1.0135 S( 1) --> V( 2) amplitude = 0.6657 alpha S( 1) --> V( 8) amplitude = -0.2046 alpha S( 2) --> V( 3) amplitude = 0.6657 alpha S( 2) --> V( 9) amplitude = 0.2046 alpha Excited state 8: excitation energy (eV) = 5.0649 Total energy for state 8: -154.43832716 au : 1.0112 S( 1) --> V( 2) amplitude = 0.6697 alpha S( 1) --> V( 8) amplitude = -0.1908 alpha S( 2) --> V( 3) amplitude = -0.6697 alpha S( 2) --> V( 9) amplitude = -0.1908 alpha Excited state 9: excitation energy (eV) = 5.1649 Total energy for state 9: -154.43465538 au : 1.0099 S( 1) --> V( 3) amplitude = 0.6720 alpha S( 1) --> V( 9) amplitude = 0.2026 alpha S( 2) --> V( 2) amplitude = 0.6720 alpha S( 2) --> V( 8) amplitude = -0.2026 alpha Excited state 10: excitation energy (eV) = 5.2046 Total energy for state 10: -154.43319423 au : 1.0091 S( 1) --> V( 3) amplitude = -0.6758 alpha S( 1) --> V( 9) amplitude = -0.1888 alpha S( 2) --> V( 2) amplitude = 0.6758 alpha S( 2) --> V( 8) amplitude = -0.1888 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 303.62s System time 0.00s Wall time 306.20s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.605 -10.604 -10.604 -10.603 -1.011 -0.752 -0.752 -0.603 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g -0.603 -0.466 -0.466 -0.432 -0.432 -0.233 -0.233 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.011 0.020 0.020 0.037 0.062 0.071 0.075 0.082 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g 0.085 0.085 0.091 0.091 0.102 0.106 0.114 0.114 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 6 A1g 6 Eu 6 Eu 0.134 0.150 0.182 0.182 0.201 0.206 0.206 0.228 2 B2u 1 A2g 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.230 0.247 0.267 0.275 0.275 0.283 0.283 0.284 3 A2u 3 B2g 6 B1g 9 Eu 9 Eu 3 Eg 3 Eg 8 A1g 0.285 0.306 0.338 0.339 0.339 0.343 0.366 0.366 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 10 Eu 10 Eu 0.383 0.401 0.401 0.421 0.421 0.424 0.429 0.435 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 7 B1g 4 A2u 4 B2g 0.447 0.454 0.458 0.458 0.480 0.500 0.515 0.519 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 8 B1g 5 Eg 0.519 0.541 0.594 0.611 0.611 0.614 0.655 0.663 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 5 B2g 15 Eu 0.663 0.665 0.679 0.679 0.711 0.760 0.776 0.776 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 16 Eu 16 Eu 0.792 0.794 0.835 0.844 0.844 0.848 0.848 0.858 2 B1u 6 A2u 11 B1g 7 Eg 7 Eg 13 A1g 5 A2g 17 Eu 0.858 0.896 0.904 0.928 0.933 0.933 0.961 0.961 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 18 Eu 18 Eu 0.970 1.010 1.010 1.018 1.026 1.044 1.044 1.085 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 6 B2u 15 A1g 13 B1g 1.087 1.087 1.095 1.118 1.118 1.153 1.153 1.164 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg 10 Eg 14 B1g 1.181 1.181 1.229 1.233 1.280 1.290 1.325 1.325 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 22 Eu 22 Eu 1.326 1.330 1.404 1.404 1.418 1.420 1.454 1.476 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 9 A2u 11 Eg 1.476 1.541 1.577 1.590 1.590 1.598 1.658 1.676 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 8 B2u 25 Eu 1.676 1.706 1.719 1.719 1.737 1.743 1.814 1.834 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 16 B1g 13 Eg 1.834 1.839 1.839 1.854 1.925 1.925 1.934 1.953 13 Eg 26 Eu 26 Eu 17 B1g 27 Eu 27 Eu 19 A1g 9 B2u 1.960 2.044 2.064 2.064 2.117 2.117 2.202 2.241 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 10 B2u 9 A2g 2.241 2.252 2.252 2.435 2.450 2.485 2.553 2.691 4 A1u 29 Eu 29 Eu 20 A1g 19 B1g 10 A2g 11 A2u 30 Eu 2.691 2.746 2.765 2.919 2.919 2.925 2.934 2.999 30 Eu 20 B1g 21 A1g 15 Eg 15 Eg 12 A2u 22 A1g 11 B2g 3.019 3.024 3.034 3.072 3.072 3.160 3.185 3.185 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 32 Eu 32 Eu 3.272 3.272 3.314 3.335 3.350 3.365 3.368 3.368 16 Eg 16 Eg 23 A1g 13 B2g 14 A2u 21 B1g 17 Eg 17 Eg 3.391 3.409 3.409 3.514 3.549 3.549 3.596 3.596 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 34 Eu 34 Eu 3.603 3.641 3.703 3.712 3.721 3.721 3.730 3.730 24 A1g 22 B1g 12 B2u 25 A1g 19 Eg 19 Eg 35 Eu 35 Eu 3.741 3.804 3.804 3.835 3.890 3.904 3.968 3.972 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 12 A2g 20 Eg 3.972 4.024 4.024 4.086 4.086 4.104 4.146 4.150 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 6 A1u 13 B2u 4.257 4.342 4.342 4.365 4.365 4.407 4.438 4.447 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 14 B2u 13 A2g 4.542 4.542 4.582 4.633 4.758 4.758 4.775 4.844 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 15 B2g 15 B2u 4.844 4.856 4.914 4.922 4.922 5.146 5.149 5.249 26 B1g 16 A2u 7 A1u 41 Eu 41 Eu 28 A1g 27 B1g 14 A2g 5.300 5.300 5.433 5.433 5.555 5.655 5.681 5.681 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 43 Eu 43 Eu 5.756 5.984 6.041 6.041 6.210 6.659 6.659 6.895 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 45 Eu 16 A2g 7.425 14.433 15.242 16.654 16.654 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu Beta MOs, Unrestricted -- Occupied -- -10.596 -10.596 -10.596 -10.595 -0.982 -0.719 -0.719 -0.594 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.585 -0.454 -0.424 -0.424 -0.360 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- -0.026 -0.026 0.010 0.020 0.020 0.036 0.063 0.074 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 0.081 0.085 0.085 0.098 0.098 0.103 0.104 0.106 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 4 B1g 1 B2u 6 A1g 0.113 0.113 0.148 0.182 0.182 0.187 0.203 0.212 6 Eu 6 Eu 1 A2g 7 Eu 7 Eu 2 B2u 7 A1g 8 Eu 0.212 0.231 0.233 0.246 0.267 0.277 0.277 0.285 8 Eu 3 A2u 5 B1g 3 B2g 6 B1g 9 Eu 9 Eu 8 A1g 0.288 0.288 0.292 0.307 0.339 0.345 0.345 0.363 3 Eg 3 Eg 1 B1u 2 A2g 9 A1g 4 Eg 4 Eg 3 B2u 0.372 0.372 0.382 0.406 0.406 0.424 0.424 0.434 10 Eu 10 Eu 10 A1g 11 Eu 11 Eu 12 Eu 12 Eu 4 B2g 0.436 0.438 0.450 0.458 0.459 0.459 0.490 0.497 7 B1g 4 A2u 4 B2u 3 A2g 13 Eu 13 Eu 5 A2u 1 A1u 0.519 0.526 0.526 0.542 0.593 0.611 0.611 0.613 8 B1g 5 Eg 5 Eg 9 B1g 4 A2g 14 Eu 14 Eu 11 A1g 0.655 0.664 0.664 0.668 0.691 0.691 0.716 0.776 5 B2g 15 Eu 15 Eu 10 B1g 6 Eg 6 Eg 12 A1g 5 B2u 0.779 0.779 0.803 0.819 0.847 0.847 0.848 0.849 16 Eu 16 Eu 6 A2u 2 B1u 7 Eg 7 Eg 11 B1g 5 A2g 0.852 0.858 0.858 0.898 0.910 0.938 0.942 0.942 13 A1g 17 Eu 17 Eu 14 A1g 6 B2g 7 A2u 8 Eg 8 Eg 0.969 0.969 0.974 1.016 1.016 1.019 1.028 1.047 18 Eu 18 Eu 12 B1g 19 Eu 19 Eu 7 B2g 3 B1u 15 A1g 1.052 1.084 1.089 1.089 1.098 1.134 1.134 1.160 6 B2u 13 B1g 20 Eu 20 Eu 2 A1u 9 Eg 9 Eg 10 Eg 1.160 1.170 1.181 1.181 1.229 1.243 1.282 1.291 10 Eg 14 B1g 21 Eu 21 Eu 6 A2g 8 A2u 16 A1g 15 B1g 1.329 1.329 1.331 1.340 1.408 1.408 1.421 1.426 22 Eu 22 Eu 17 A1g 7 B2u 23 Eu 23 Eu 8 B2g 3 A1u 1.462 1.499 1.499 1.542 1.588 1.597 1.597 1.605 9 A2u 11 Eg 11 Eg 7 A2g 4 B1u 24 Eu 24 Eu 18 A1g 1.672 1.683 1.683 1.707 1.728 1.728 1.743 1.761 8 B2u 25 Eu 25 Eu 9 B2g 12 Eg 12 Eg 8 A2g 10 A2u 1.824 1.841 1.841 1.849 1.849 1.862 1.935 1.935 16 B1g 26 Eu 26 Eu 13 Eg 13 Eg 17 B1g 27 Eu 27 Eu 1.939 1.958 1.967 2.051 2.074 2.074 2.120 2.120 19 A1g 9 B2u 18 B1g 10 B2g 14 Eg 14 Eg 28 Eu 28 Eu 2.215 2.240 2.258 2.258 2.265 2.455 2.455 2.485 10 B2u 9 A2g 29 Eu 29 Eu 4 A1u 20 A1g 19 B1g 10 A2g 2.579 2.702 2.702 2.752 2.769 2.943 2.945 2.949 11 A2u 30 Eu 30 Eu 20 B1g 21 A1g 12 A2u 22 A1g 15 Eg 2.949 3.012 3.034 3.053 3.055 3.077 3.077 3.169 15 Eg 11 B2g 13 A2u 11 B2u 5 B1u 31 Eu 31 Eu 12 B2g 3.198 3.198 3.290 3.290 3.318 3.336 3.370 3.373 32 Eu 32 Eu 16 Eg 16 Eg 23 A1g 13 B2g 21 B1g 14 A2u 3.385 3.385 3.407 3.427 3.427 3.522 3.563 3.563 17 Eg 17 Eg 6 B1u 33 Eu 33 Eu 11 A2g 18 Eg 18 Eg 3.606 3.606 3.612 3.659 3.721 3.724 3.739 3.739 34 Eu 34 Eu 24 A1g 22 B1g 25 A1g 12 B2u 19 Eg 19 Eg 3.743 3.743 3.747 3.812 3.812 3.839 3.900 3.907 35 Eu 35 Eu 5 A1u 36 Eu 36 Eu 26 A1g 23 B1g 14 B2g 3.987 3.992 3.992 4.025 4.025 4.089 4.089 4.113 12 A2g 20 Eg 20 Eg 37 Eu 37 Eu 38 Eu 38 Eu 7 B1u 4.168 4.170 4.271 4.343 4.343 4.375 4.375 4.411 13 B2u 6 A1u 24 B1g 39 Eu 39 Eu 40 Eu 40 Eu 25 B1g 4.448 4.461 4.556 4.556 4.588 4.636 4.761 4.761 13 A2g 14 B2u 21 Eg 21 Eg 27 A1g 15 A2u 22 Eg 22 Eg 4.775 4.845 4.847 4.867 4.921 4.921 4.930 5.149 15 B2g 15 B2u 26 B1g 16 A2u 41 Eu 41 Eu 7 A1u 28 A1g 5.159 5.246 5.311 5.311 5.436 5.436 5.556 5.658 27 B1g 14 A2g 23 Eg 23 Eg 42 Eu 42 Eu 16 B2g 15 A2g 5.682 5.682 5.758 5.996 6.045 6.045 6.211 6.660 43 Eu 43 Eu 29 A1g 16 B2u 44 Eu 44 Eu 28 B1g 45 Eu 6.660 6.897 7.427 14.441 15.251 16.661 16.661 45 Eu 16 A2g 29 B1g 30 A1g 30 B1g 46 Eu 46 Eu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.515338 0.531216 2 C -0.515338 0.531216 3 C -0.515338 0.531216 4 C -0.515338 0.531216 5 H 0.515338 -0.031216 6 H 0.515338 -0.031216 7 H 0.515338 -0.031216 8 H 0.515338 -0.031216 -------------------------------------------------------- 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 -21.7554 XY -0.0000 YY -21.7554 XZ 0.0000 YZ 0.0000 ZZ -27.2931 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 -109.9998 XXXY 0.0000 XXYY -45.6191 XYYY -0.0000 YYYY -109.9998 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -30.7669 XYZZ -0.0000 YYZZ -30.7669 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.7709 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2214:50:482021MonMar2214:50:482021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\\@ Total job time: 388.65s(wall), 385.48s(cpu) Mon Mar 22 14:50:48 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************