Running Job 1 of 1 CBD_sf_td_B3LYP_avqz.inp qchem CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B3LYP_avqz.inp_11839.0 /mnt/beegfs/tmpdir/qchem11839/ 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 Mar 19 14:54:25 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem11839// 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 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 = B3LYP BASIS = aug-cc-pVQZ 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-pVQZ There are 136 shells and 504 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 9128 shell pairs There are 126416 function pairs ( 204748 Cartesian) Smallest overlap matrix eigenvalue = 5.72E-07 Linear dependence detected in AO basis Tighter screening thresholds may be required for diffuse basis sets Use S2THRESH > 14 and THRESH = 14 in case of SCF convergence issues Number of orthogonalized atomic orbitals = 503 Maximum deviation from orthogonality = 3.302E-10 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: 0.2000 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 -155.5466273263 6.66e-03 2 -154.6554100358 7.79e-04 3 -154.6199639963 9.35e-04 4 -154.7376270940 5.06e-05 5 -154.7379094107 1.10e-05 6 -154.7379247127 1.56e-06 7 -154.7379253905 4.06e-07 8 -154.7379254377 6.98e-08 9 -154.7379254376 8.56e-09 10 -154.7379254379 9.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 740.60s wall 742.00s = 2.005261501 SCF energy in the final basis set = -154.7379254379 Total energy in the final basis set = -154.7379254379 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 0.001331 0.000288 2 0 10 0.000098 0.000012 3 4 6 0.000012 0.000002 4 10 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 0.9976 Total energy for state 1: -154.70126427 au : 2.0065 S( 1) --> S( 1) amplitude = -0.7052 alpha S( 2) --> S( 2) amplitude = 0.7052 alpha Excited state 2: excitation energy (eV) = 1.0180 Total energy for state 2: -154.70051522 au : 0.0144 S( 1) --> S( 1) amplitude = 0.7041 alpha S( 2) --> S( 2) amplitude = 0.7041 alpha Excited state 3: excitation energy (eV) = 1.4907 Total energy for state 3: -154.68314444 au : 0.0117 S( 1) --> S( 2) amplitude = 0.7063 alpha S( 2) --> S( 1) amplitude = -0.7063 alpha Excited state 4: excitation energy (eV) = 1.5513 Total energy for state 4: -154.68091783 au : 0.0113 S( 1) --> S( 2) amplitude = 0.7064 alpha S( 2) --> S( 1) amplitude = 0.7064 alpha Excited state 5: excitation energy (eV) = 4.3150 Total energy for state 5: -154.57935335 au : 1.0057 S( 1) --> V( 1) amplitude = 0.9929 alpha Excited state 6: excitation energy (eV) = 4.3150 Total energy for state 6: -154.57935335 au : 1.0057 S( 2) --> V( 1) amplitude = 0.9929 alpha Excited state 7: excitation energy (eV) = 4.6492 Total energy for state 7: -154.56707010 au : 1.0061 S( 1) --> V( 2) amplitude = 0.6975 alpha S( 2) --> V( 3) amplitude = 0.6975 alpha Excited state 8: excitation energy (eV) = 4.6624 Total energy for state 8: -154.56658359 au : 1.0057 S( 1) --> V( 2) amplitude = 0.6983 alpha S( 2) --> V( 3) amplitude = -0.6983 alpha Excited state 9: excitation energy (eV) = 4.7026 Total energy for state 9: -154.56510828 au : 1.0054 S( 1) --> V( 3) amplitude = 0.6994 alpha S( 2) --> V( 2) amplitude = 0.6994 alpha Excited state 10: excitation energy (eV) = 4.7148 Total energy for state 10: -154.56466000 au : 1.0053 S( 1) --> V( 3) amplitude = -0.7000 alpha S( 2) --> V( 2) amplitude = 0.7000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 2881.99s System time 0.00s Wall time 2887.95s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.194 -10.193 -10.193 -10.193 -0.892 -0.654 -0.654 -0.528 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.524 -0.403 -0.398 -0.371 -0.371 -0.191 -0.191 2 B1g 1 B2g 1 A2u 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- -0.005 0.006 0.006 0.025 0.034 0.034 0.051 0.052 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 1 B2u 2 B2g 5 A1g 0.061 0.061 0.062 0.062 0.075 0.077 0.086 0.086 5 Eu 5 Eu 2 Eg 2 Eg 6 A1g 4 B1g 6 Eu 6 Eu 0.098 0.122 0.145 0.151 0.151 0.153 0.153 0.169 2 B2u 1 A2g 7 A1g 7 Eu 7 Eu 8 Eu 8 Eu 3 A2u 0.178 0.178 0.202 0.204 0.204 0.205 0.209 0.209 3 B2g 5 B1g 1 B1u 9 Eu 9 Eu 8 A1g 3 Eg 3 Eg 0.221 0.241 0.249 0.249 0.256 0.256 0.268 0.283 6 B1g 2 A2g 4 Eg 4 Eg 3 B2u 9 A1g 4 A2u 10 Eu 0.283 0.292 0.314 0.314 0.321 0.333 0.339 0.339 10 Eu 10 A1g 11 Eu 11 Eu 4 B2g 7 B1g 12 Eu 12 Eu 0.347 0.354 0.354 0.357 0.360 0.360 0.361 0.393 4 B2u 5 Eg 5 Eg 3 A2g 13 Eu 13 Eu 1 A1u 5 A2u 0.407 0.417 0.417 0.431 0.440 0.442 0.457 0.474 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 5 B2g 15 Eu 0.474 0.483 0.497 0.497 0.540 0.543 0.546 0.557 15 Eu 12 A1g 6 Eg 6 Eg 2 B1u 6 A2u 5 B2u 16 Eu 0.557 0.566 0.566 0.570 0.592 0.595 0.632 0.639 16 Eu 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 14 A1g 17 Eu 0.639 0.647 0.647 0.668 0.672 0.687 0.702 0.702 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 18 Eu 18 Eu 0.711 0.736 0.736 0.740 0.741 0.744 0.755 0.778 15 A1g 19 Eu 19 Eu 12 B1g 3 B1u 7 B2g 6 B2u 2 A1u 0.806 0.806 0.828 0.828 0.851 0.865 0.865 0.869 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 10 Eg 21 Eu 0.869 0.880 0.894 0.928 0.932 0.949 0.949 0.990 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 22 Eu 8 B2g 0.998 1.002 1.009 1.020 1.025 1.025 1.039 1.039 7 A2g 17 A1g 7 B2u 3 A1u 11 Eg 11 Eg 23 Eu 23 Eu 1.042 1.042 1.092 1.096 1.114 1.123 1.126 1.135 24 Eu 24 Eu 4 B1u 18 A1g 9 A2u 8 B2u 15 B1g 10 A2u 1.153 1.153 1.173 1.173 1.211 1.212 1.237 1.245 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 8 A2g 13 Eg 1.245 1.255 1.302 1.335 1.335 1.369 1.369 1.379 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 27 Eu 14 Eg 1.379 1.426 1.454 1.457 1.481 1.488 1.488 1.506 14 Eg 17 B1g 10 B2g 11 A2u 4 A1u 28 Eu 28 Eu 20 A1g 1.515 1.553 1.557 1.557 1.596 1.638 1.651 1.658 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 5 B1u 12 A2u 1.673 1.673 1.675 1.680 1.680 1.680 1.725 1.725 30 Eu 30 Eu 19 B1g 31 Eu 31 Eu 10 A2g 15 Eg 15 Eg 1.730 1.749 1.853 1.853 1.863 1.863 1.876 1.884 11 B2g 22 A1g 16 Eg 16 Eg 32 Eu 32 Eu 23 A1g 17 Eg 1.884 1.906 1.910 1.910 1.921 1.924 1.924 1.939 17 Eg 11 B2u 6 B1u 12 B2g 13 A2u 33 Eu 33 Eu 24 A1g 1.940 1.957 1.961 1.962 1.986 2.006 2.032 2.038 20 B1g 25 A1g 11 A2g 5 A1u 21 B1g 14 A2u 13 B2g 18 Eg 2.038 2.082 2.082 2.085 2.103 2.115 2.115 2.141 18 Eg 19 Eg 19 Eg 12 B2u 14 B2g 34 Eu 34 Eu 35 Eu 2.141 2.157 2.191 2.201 2.201 2.228 2.228 2.230 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 20 Eg 20 Eg 22 B1g 2.236 2.245 2.245 2.259 2.262 2.262 2.275 2.324 26 A1g 21 Eg 21 Eg 16 A2u 37 Eu 37 Eu 13 B2u 38 Eu 2.324 2.359 2.359 2.369 2.413 2.421 2.431 2.442 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 23 B1g 39 Eu 2.442 2.469 2.508 2.508 2.543 2.558 2.561 2.561 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 23 Eg 23 Eg 2.573 2.585 2.624 2.624 2.625 2.643 2.667 2.667 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 24 B1g 28 A1g 2.680 2.718 2.843 2.850 2.857 2.857 2.885 2.885 14 A2g 16 B2g 25 B1g 29 A1g 17 B2g 15 A2g 42 Eu 42 Eu 2.898 2.898 2.900 2.961 2.970 3.018 3.018 3.040 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 24 Eg 26 B1g 3.070 3.070 3.235 3.235 3.236 3.254 3.254 3.256 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 45 Eu 31 A1g 3.322 3.362 3.386 3.386 3.420 3.429 3.429 3.483 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 26 Eg 47 Eu 3.483 3.514 3.514 3.555 3.556 3.564 3.659 3.673 47 Eu 27 Eg 27 Eg 17 B2u 28 B1g 16 A2g 10 B1u 19 A2u 3.692 3.692 3.715 3.737 3.777 3.777 3.784 3.784 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 50 Eu 50 Eu 3.792 3.837 3.896 3.984 3.991 3.991 4.042 4.042 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 29 Eg 29 Eg 4.057 4.103 4.108 4.144 4.144 4.191 4.243 4.249 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 34 A1g 10 A1u 4.340 4.340 4.366 4.386 4.394 4.442 4.442 4.571 30 Eg 30 Eg 35 A1g 19 B2u 18 A2g 52 Eu 52 Eu 53 Eu 4.571 4.594 4.729 4.762 4.762 4.775 4.928 4.942 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 19 A2g 33 B1g 5.059 5.059 5.160 5.251 5.311 5.320 5.410 5.416 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 21 A2u 37 A1g 5.532 5.556 5.581 5.708 5.708 5.727 5.727 5.763 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 56 Eu 32 Eg 5.763 5.815 5.861 5.954 5.960 5.981 6.013 6.013 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 33 Eg 33 Eg 6.019 6.019 6.030 6.095 6.095 6.106 6.129 6.129 57 Eu 57 Eu 21 B2u 58 Eu 58 Eu 23 B2g 34 Eg 34 Eg 6.193 6.196 6.199 6.273 6.273 6.274 6.327 6.346 22 B2u 13 B1u 35 B1g 59 Eu 59 Eu 24 B2g 21 A2g 39 A1g 6.356 6.360 6.360 6.383 6.383 6.400 6.400 6.480 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 36 Eg 36 B1g 6.508 6.517 6.544 6.544 6.579 6.644 6.644 6.662 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 37 Eg 22 A2g 6.690 6.712 6.714 6.714 6.783 6.787 6.787 6.895 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 63 Eu 26 A2u 6.904 6.914 6.914 6.961 7.005 7.005 7.098 7.126 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 38 B1g 39 Eg 7.126 7.135 7.136 7.155 7.282 7.282 7.411 7.411 39 Eg 42 A1g 27 A2u 24 B2u 40 Eg 40 Eg 65 Eu 65 Eu 7.441 7.491 7.503 7.503 7.546 7.550 7.626 7.673 25 B2u 13 A1u 66 Eu 66 Eu 24 A2g 39 B1g 26 B2g 43 A1g 7.728 7.749 7.749 7.862 7.886 7.886 7.900 7.970 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 15 B1u 41 Eg 7.970 7.988 8.167 8.198 8.236 8.275 8.314 8.314 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 42 Eg 42 Eg 8.362 8.362 8.420 8.420 8.499 8.524 8.524 8.578 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 43 Eg 45 A1g 8.579 8.612 8.678 8.678 8.819 8.819 8.886 8.913 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 16 B1u 43 B1g 9.035 9.060 9.128 9.128 9.143 9.143 9.146 9.156 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 27 A2g 15 A1u 9.263 9.271 9.271 9.348 9.422 9.422 9.566 9.612 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 47 A1g 44 B1g 9.736 9.753 9.762 9.782 9.782 9.808 9.819 10.082 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 28 A2g 75 Eu 10.082 10.223 10.223 10.325 10.325 10.401 10.476 10.629 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 29 A2g 30 B2g 10.750 10.902 10.902 11.149 11.230 11.366 11.366 12.229 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 78 Eu 30 A2g 12.324 12.913 12.913 13.789 24.989 25.150 25.178 25.178 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 80 Eu 80 Eu Beta MOs, Unrestricted -- Occupied -- -10.186 -10.186 -10.186 -10.185 -0.870 -0.630 -0.630 -0.521 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.510 -0.392 -0.363 -0.363 -0.329 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- -0.079 -0.079 -0.005 0.007 0.007 0.025 0.036 0.051 1 Eg 1 Eg 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 0.053 0.062 0.062 0.067 0.067 0.075 0.076 0.079 5 A1g 5 Eu 5 Eu 2 Eg 2 Eg 1 B2u 6 A1g 4 B1g 0.086 0.086 0.121 0.122 0.148 0.154 0.154 0.157 6 Eu 6 Eu 1 A2g 2 B2u 7 A1g 7 Eu 7 Eu 8 Eu 0.157 0.171 0.178 0.183 0.206 0.206 0.206 0.207 8 Eu 3 A2u 3 B2g 5 B1g 8 A1g 9 Eu 9 Eu 1 B1u 0.217 0.217 0.223 0.242 0.250 0.250 0.258 0.270 3 Eg 3 Eg 6 B1g 2 A2g 4 Eg 4 Eg 9 A1g 3 B2u 0.272 0.292 0.293 0.293 0.314 0.314 0.321 0.341 4 A2u 10 A1g 10 Eu 10 Eu 11 Eu 11 Eu 4 B2g 12 Eu 0.341 0.344 0.349 0.356 0.356 0.361 0.363 0.363 12 Eu 7 B1g 4 B2u 5 Eg 5 Eg 1 A1u 3 A2g 13 Eu 0.363 0.401 0.411 0.418 0.418 0.432 0.440 0.442 13 Eu 5 A2u 8 B1g 14 Eu 14 Eu 11 A1g 9 B1g 4 A2g 0.457 0.476 0.476 0.486 0.509 0.509 0.548 0.558 5 B2g 15 Eu 15 Eu 12 A1g 6 Eg 6 Eg 6 A2u 2 B1u 0.561 0.561 0.561 0.572 0.572 0.580 0.594 0.598 16 Eu 16 Eu 5 B2u 7 Eg 7 Eg 10 B1g 13 A1g 5 A2g 0.634 0.640 0.640 0.652 0.652 0.673 0.680 0.694 14 A1g 17 Eu 17 Eu 8 Eg 8 Eg 11 B1g 6 B2g 7 A2u 0.709 0.709 0.711 0.738 0.738 0.743 0.744 0.747 18 Eu 18 Eu 15 A1g 19 Eu 19 Eu 7 B2g 3 B1u 12 B1g 0.760 0.781 0.809 0.809 0.837 0.837 0.862 0.870 6 B2u 2 A1u 20 Eu 20 Eu 9 Eg 9 Eg 8 A2u 10 Eg 0.870 0.871 0.871 0.885 0.905 0.928 0.934 0.952 10 Eg 21 Eu 21 Eu 16 A1g 13 B1g 6 A2g 14 B1g 22 Eu 0.952 0.991 0.999 1.005 1.018 1.024 1.043 1.043 22 Eu 8 B2g 7 A2g 17 A1g 7 B2u 3 A1u 23 Eu 23 Eu 1.045 1.045 1.045 1.045 1.098 1.104 1.119 1.125 24 Eu 24 Eu 11 Eg 11 Eg 18 A1g 4 B1u 9 A2u 15 B1g 1.136 1.152 1.162 1.162 1.181 1.181 1.213 1.221 8 B2u 10 A2u 25 Eu 25 Eu 12 Eg 12 Eg 9 B2g 19 A1g 1.241 1.257 1.257 1.261 1.308 1.341 1.341 1.373 8 A2g 13 Eg 13 Eg 16 B1g 9 B2u 26 Eu 26 Eu 27 Eu 1.373 1.386 1.386 1.440 1.459 1.472 1.491 1.491 27 Eu 14 Eg 14 Eg 17 B1g 10 B2g 11 A2u 28 Eu 28 Eu 1.495 1.509 1.521 1.557 1.561 1.561 1.596 1.639 4 A1u 20 A1g 10 B2u 21 A1g 29 Eu 29 Eu 9 A2g 18 B1g 1.661 1.667 1.678 1.678 1.678 1.682 1.688 1.688 5 B1u 12 A2u 19 B1g 30 Eu 30 Eu 10 A2g 31 Eu 31 Eu 1.730 1.730 1.741 1.756 1.863 1.863 1.865 1.865 15 Eg 15 Eg 11 B2g 22 A1g 32 Eu 32 Eu 16 Eg 16 Eg 1.878 1.891 1.891 1.914 1.920 1.921 1.923 1.927 23 A1g 17 Eg 17 Eg 12 B2g 11 B2u 6 B1u 13 A2u 33 Eu 1.927 1.946 1.949 1.964 1.965 1.968 1.990 2.025 33 Eu 20 B1g 24 A1g 11 A2g 25 A1g 5 A1u 21 B1g 14 A2u 2.034 2.049 2.049 2.093 2.104 2.104 2.108 2.129 13 B2g 18 Eg 18 Eg 12 B2u 19 Eg 19 Eg 14 B2g 34 Eu 2.129 2.149 2.149 2.171 2.205 2.206 2.206 2.237 34 Eu 35 Eu 35 Eu 7 B1u 15 A2u 36 Eu 36 Eu 22 B1g 2.249 2.252 2.252 2.260 2.260 2.268 2.268 2.272 26 A1g 20 Eg 20 Eg 21 Eg 21 Eg 37 Eu 37 Eu 16 A2u 2.303 2.330 2.330 2.372 2.372 2.378 2.428 2.438 13 B2u 38 Eu 38 Eu 22 Eg 22 Eg 12 A2g 14 B2u 27 A1g 2.451 2.453 2.453 2.480 2.522 2.522 2.562 2.564 23 B1g 39 Eu 39 Eu 8 B1u 40 Eu 40 Eu 6 A1u 13 A2g 2.573 2.573 2.581 2.595 2.633 2.633 2.646 2.655 23 Eg 23 Eg 15 B2g 15 B2u 41 Eu 41 Eu 7 A1u 17 A2u 2.676 2.677 2.682 2.725 2.853 2.854 2.861 2.862 24 B1g 28 A1g 14 A2g 16 B2g 25 B1g 29 A1g 15 A2g 17 B2g 2.893 2.893 2.905 2.905 2.913 2.967 2.985 3.027 42 Eu 42 Eu 43 Eu 43 Eu 16 B2u 30 A1g 18 A2u 24 Eg 3.027 3.046 3.083 3.083 3.248 3.248 3.256 3.263 24 Eg 26 B1g 44 Eu 44 Eu 25 Eg 25 Eg 9 B1u 45 Eu 3.263 3.266 3.343 3.366 3.392 3.392 3.432 3.451 45 Eu 31 A1g 27 B1g 18 B2g 46 Eu 46 Eu 8 A1u 26 Eg 3.451 3.497 3.497 3.537 3.537 3.561 3.568 3.578 26 Eg 47 Eu 47 Eu 27 Eg 27 Eg 28 B1g 17 B2u 16 A2g 3.670 3.682 3.696 3.696 3.722 3.740 3.790 3.790 10 B1u 19 A2u 48 Eu 48 Eu 32 A1g 19 B2g 49 Eu 49 Eu 3.791 3.791 3.808 3.866 3.906 3.996 4.010 4.010 50 Eu 50 Eu 29 B1g 18 B2u 30 B1g 17 A2g 28 Eg 28 Eg 4.054 4.054 4.065 4.114 4.131 4.149 4.149 4.205 29 Eg 29 Eg 33 A1g 31 B1g 9 A1u 51 Eu 51 Eu 20 A2u 4.257 4.263 4.354 4.354 4.370 4.398 4.407 4.445 34 A1g 10 A1u 30 Eg 30 Eg 35 A1g 18 A2g 19 B2u 52 Eu 4.445 4.575 4.575 4.595 4.743 4.775 4.775 4.797 52 Eu 53 Eu 53 Eu 20 B2g 20 B2u 54 Eu 54 Eu 32 B1g 4.931 4.949 5.067 5.067 5.167 5.255 5.328 5.343 19 A2g 33 B1g 55 Eu 55 Eu 34 B1g 20 A2g 36 A1g 11 B1u 5.423 5.441 5.544 5.573 5.610 5.733 5.733 5.752 21 A2u 37 A1g 21 B2g 12 B1u 22 A2u 31 Eg 31 Eg 56 Eu 5.752 5.787 5.787 5.830 5.894 5.977 5.987 6.005 56 Eu 32 Eg 32 Eg 22 B2g 23 A2u 11 A1u 24 A2u 38 A1g 6.029 6.029 6.050 6.050 6.062 6.108 6.119 6.119 57 Eu 57 Eu 33 Eg 33 Eg 21 B2u 23 B2g 58 Eu 58 Eu 6.160 6.160 6.219 6.220 6.229 6.299 6.301 6.301 34 Eg 34 Eg 13 B1u 35 B1g 22 B2u 24 B2g 59 Eu 59 Eu 6.346 6.362 6.368 6.378 6.378 6.397 6.397 6.415 21 A2g 39 A1g 25 A2u 35 Eg 35 Eg 60 Eu 60 Eu 36 Eg 6.415 6.502 6.512 6.546 6.559 6.559 6.599 6.653 36 Eg 36 B1g 23 B2u 14 B1u 61 Eu 61 Eu 40 A1g 37 Eg 6.653 6.668 6.695 6.720 6.729 6.729 6.804 6.808 37 Eg 22 A2g 41 A1g 25 B2g 62 Eu 62 Eu 12 A1u 63 Eu 6.808 6.912 6.928 6.937 6.937 6.981 7.025 7.025 63 Eu 26 A2u 23 A2g 38 Eg 38 Eg 37 B1g 64 Eu 64 Eu 7.123 7.141 7.155 7.155 7.168 7.187 7.310 7.310 38 B1g 42 A1g 39 Eg 39 Eg 27 A2u 24 B2u 40 Eg 40 Eg 7.418 7.418 7.462 7.509 7.509 7.516 7.561 7.565 65 Eu 65 Eu 25 B2u 66 Eu 66 Eu 13 A1u 39 B1g 24 A2g 7.626 7.680 7.747 7.751 7.751 7.884 7.888 7.888 26 B2g 43 A1g 26 B2u 67 Eu 67 Eu 14 A1u 68 Eu 68 Eu 7.914 7.991 7.991 8.003 8.167 8.202 8.235 8.277 15 B1u 41 Eg 41 Eg 40 B1g 27 B2g 28 A2u 44 A1g 25 A2g 8.318 8.318 8.364 8.364 8.426 8.427 8.528 8.545 42 Eg 42 Eg 69 Eu 69 Eu 41 B1g 27 B2u 28 B2u 43 Eg 8.545 8.585 8.591 8.612 8.682 8.682 8.819 8.819 43 Eg 45 A1g 42 B1g 26 A2g 70 Eu 70 Eu 71 Eu 71 Eu 8.885 8.914 9.037 9.062 9.130 9.130 9.143 9.143 16 B1u 43 B1g 46 A1g 28 B2g 72 Eu 72 Eu 44 Eg 44 Eg 9.147 9.165 9.266 9.272 9.272 9.362 9.425 9.425 27 A2g 15 A1u 29 A2u 73 Eu 73 Eu 16 A1u 45 Eg 45 Eg 9.566 9.614 9.739 9.758 9.773 9.786 9.786 9.806 47 A1g 44 B1g 29 B2u 45 B1g 30 A2u 74 Eu 74 Eu 29 B2g 9.822 10.082 10.082 10.235 10.235 10.325 10.325 10.403 28 A2g 75 Eu 75 Eu 46 Eg 46 Eg 76 Eu 76 Eu 48 A1g 10.475 10.628 10.750 10.904 10.904 11.163 11.233 11.367 29 A2g 30 B2g 46 B1g 77 Eu 77 Eu 30 B2u 47 B1g 78 Eu 11.367 12.230 12.323 12.912 12.912 13.790 24.999 25.161 78 Eu 30 A2g 49 A1g 79 Eu 79 Eu 48 B1g 49 B1g 50 A1g 25.189 25.189 80 Eu 80 Eu -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.601963 0.501531 2 C -0.601963 0.501531 3 C -0.601963 0.501531 4 C -0.601963 0.501531 5 H 0.601963 -0.001531 6 H 0.601963 -0.001531 7 H 0.601963 -0.001531 8 H 0.601963 -0.001531 -------------------------------------------------------- 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 -22.0317 XY 0.0000 YY -22.0317 XZ -0.0000 YZ -0.0000 ZZ -27.1399 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 -113.0206 XXXY 0.0000 XXYY -46.0390 XYYY -0.0000 YYYY -113.0206 XXXZ -0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -30.9525 XYZZ -0.0000 YYZZ -30.9525 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -34.6394 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\FriMar1915:55:032021FriMar1915:55:032021\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: 3637.61s(wall), 3628.00s(cpu) Fri Mar 19 15:55:03 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************