Running Job 1 of 1 AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp qchem AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_td_cam_b3lyp_avqz.inp_17729.0 /mnt/beegfs/tmpdir/qchem17729/ 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 Sun Feb 28 16:02:28 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem17729// 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-CAM-B3LYP $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = CAM-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 = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE SCF_GUESS = CORE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 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) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-12 yielded 9126 shell pairs There are 126486 function pairs ( 204852 Cartesian) Smallest overlap matrix eigenvalue = 6.08E-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 = 1.349E-10 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess MOs from core Hamiltonian diagonalization ----------------------------------------------------------------------- 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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 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 -121.4123266813 1.90e-02 2 -121.9504347621 8.10e-03 3 -147.9405726258 6.92e-03 4 -153.4147455286 2.77e-03 5 -154.4434383964 1.04e-03 6 -154.5993068159 1.93e-04 7 -154.6062574277 2.29e-05 8 -154.6063716853 7.54e-06 9 -154.6063824336 1.79e-06 10 -154.6063834078 2.79e-07 11 -154.6063834308 5.41e-08 12 -154.6063834342 1.35e-08 13 -154.6063834318 2.32e-09 14 -154.6063834326 8.36e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1654.06s wall 1655.00s = 2.005870943 SCF energy in the final basis set = -154.6063834326 Total energy in the final basis set = -154.6063834326 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 10 0.002473 0.000362 2 0 10 0.000597 0.000094 3 0 10 0.001274 0.001132 4 3 7 0.000179 0.000146 5 7 3 0.000039 0.000020 6 6 4 0.000421 0.000393 7 8 2 0.000178 0.000159 8 8 2 0.000026 0.000020 9 9 1 0.000008 0.000003 10 10 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.8452 Total energy for state 1: -154.63744365 au : 0.0146 S( 2) --> S( 1) amplitude = 0.9908 alpha Excited state 2: excitation energy (eV) = 0.8974 Total energy for state 2: -154.57340395 au : 1.9899 S( 1) --> S( 1) amplitude = 0.6327 alpha S( 2) --> S( 2) amplitude = 0.7533 alpha S( 2) --> V( 11) amplitude = -0.1509 alpha Excited state 3: excitation energy (eV) = 1.4733 Total energy for state 3: -154.55223919 au : 0.0327 S( 1) --> S( 1) amplitude = 0.7672 alpha S( 2) --> S( 2) amplitude = -0.6266 alpha Excited state 4: excitation energy (eV) = 3.2931 Total energy for state 4: -154.48536550 au : 0.0236 S( 1) --> S( 2) amplitude = 0.9716 alpha S( 1) --> V( 11) amplitude = -0.1903 alpha Excited state 5: excitation energy (eV) = 3.5916 Total energy for state 5: -154.47439432 au : 1.0076 S( 2) --> V( 1) amplitude = 0.9519 alpha S( 2) --> V( 12) amplitude = 0.2737 alpha Excited state 6: excitation energy (eV) = 3.9279 Total energy for state 6: -154.46203495 au : 1.0072 S( 2) --> V( 2) amplitude = 0.8851 alpha S( 2) --> V( 8) amplitude = -0.3950 alpha S( 2) --> V( 18) amplitude = 0.1822 alpha Excited state 7: excitation energy (eV) = 4.0253 Total energy for state 7: -154.45845498 au : 1.0085 S( 2) --> V( 3) amplitude = 0.9230 alpha S( 2) --> V( 9) amplitude = -0.3533 alpha Excited state 8: excitation energy (eV) = 4.0963 Total energy for state 8: -154.45584745 au : 1.0125 D( 13) --> S( 1) amplitude = -0.9832 Excited state 9: excitation energy (eV) = 4.4724 Total energy for state 9: -154.44202400 au : 1.0068 S( 2) --> V( 5) amplitude = 0.9920 alpha Excited state 10: excitation energy (eV) = 4.7140 Total energy for state 10: -154.43314687 au : 1.0077 S( 2) --> V( 4) amplitude = 0.9204 alpha S( 2) --> V( 14) amplitude = 0.3632 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 12331.12s System time 0.00s Wall time 12334.50s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.269 -10.268 -10.268 -10.268 -0.969 -0.771 -0.698 -0.598 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.596 -0.472 -0.468 -0.467 -0.389 -0.289 -0.207 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.012 0.020 0.021 0.036 0.056 0.068 0.072 0.075 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 1 Au 5 B3u 0.076 0.078 0.078 0.079 0.094 0.096 0.102 0.103 7 Ag 5 B2u 2 B2g 2 B3g 8 Ag 4 B1g 6 B3u 6 B2u 0.116 0.132 0.153 0.165 0.177 0.179 0.194 0.195 2 Au 5 B1g 7 B3u 8 B3u 9 Ag 7 B2u 8 B2u 3 B1u 0.203 0.203 0.230 0.231 0.233 0.234 0.239 0.240 6 B1g 10 Ag 9 B3u 11 Ag 4 B1u 3 B2g 9 B2u 3 B3g 0.241 0.271 0.271 0.275 0.278 0.283 0.286 0.304 7 B1g 8 B1g 4 B3g 4 B2g 10 B3u 12 Ag 3 Au 5 B1u 0.323 0.328 0.330 0.344 0.355 0.359 0.365 0.367 13 Ag 10 B2u 11 B3u 14 Ag 9 B1g 12 B3u 11 B2u 4 Au 0.371 0.381 0.382 0.385 0.385 0.397 0.405 0.429 12 B2u 13 B3u 5 B3g 5 B2g 5 Au 13 B2u 10 B1g 6 B1u 0.432 0.436 0.459 0.462 0.464 0.468 0.488 0.501 11 B1g 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 16 Ag 15 B3u 0.513 0.522 0.524 0.540 0.562 0.577 0.587 0.593 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 6 Au 8 B1u 0.603 0.604 0.611 0.629 0.635 0.647 0.664 0.675 14 B1g 7 B3g 7 B2g 18 Ag 15 B1g 16 B2u 19 Ag 17 B3u 0.676 0.677 0.694 0.709 0.722 0.723 0.729 0.748 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 9 B1u 21 Ag 0.748 0.774 0.776 0.777 0.784 0.784 0.787 0.823 18 B2u 10 B1u 19 B3u 19 B2u 17 B1g 22 Ag 7 Au 8 Au 0.845 0.854 0.868 0.875 0.895 0.905 0.906 0.906 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 10 B3g 21 B2u 11 B1u 0.908 0.927 0.941 0.957 0.979 0.984 0.998 1.026 10 B2g 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 22 B2u 24 Ag 1.033 1.042 1.049 1.064 1.066 1.071 1.075 1.081 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 11 B2g 11 B3g 10 Au 1.092 1.117 1.121 1.151 1.162 1.169 1.169 1.191 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 11 Au 22 B1g 12 B2g 1.195 1.206 1.212 1.245 1.249 1.270 1.273 1.293 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 28 Ag 13 B3g 1.306 1.307 1.344 1.359 1.396 1.409 1.424 1.426 13 B2g 24 B1g 12 Au 26 B3u 26 B2u 27 B3u 27 B2u 14 B2g 1.428 1.479 1.503 1.514 1.514 1.526 1.537 1.551 14 B3g 25 B1g 29 Ag 15 B1u 13 Au 28 B3u 28 B2u 30 Ag 1.580 1.587 1.612 1.628 1.639 1.679 1.686 1.695 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 30 B2u 27 B1g 16 B1u 1.697 1.705 1.730 1.734 1.749 1.758 1.767 1.782 30 B3u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 31 B2u 15 B3g 1.784 1.844 1.872 1.896 1.916 1.916 1.923 1.945 31 B3u 33 Ag 16 B2g 32 B2u 34 Ag 16 B3g 32 B3u 18 B1u 1.950 1.952 1.967 1.974 1.977 1.978 1.990 2.000 17 B3g 17 B2g 33 B3u 15 Au 35 Ag 30 B1g 19 B1u 36 Ag 2.003 2.005 2.008 2.018 2.053 2.060 2.070 2.092 33 B2u 31 B1g 16 Au 37 Ag 32 B1g 18 B3g 20 B1u 38 Ag 2.106 2.106 2.129 2.146 2.148 2.175 2.181 2.185 19 B3g 18 B2g 17 Au 39 Ag 34 B3u 35 B3u 19 B2g 34 B2u 2.198 2.208 2.247 2.257 2.261 2.263 2.286 2.296 21 B1u 35 B2u 36 B3u 22 B1u 20 B2g 36 B2u 33 B1g 40 Ag 2.297 2.300 2.303 2.315 2.315 2.325 2.328 2.346 37 B2u 21 B2g 20 B3g 23 B1u 37 B3u 21 B3g 18 Au 38 B3u 2.393 2.404 2.419 2.425 2.433 2.447 2.460 2.494 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 22 B3g 35 B1g 2.511 2.535 2.536 2.575 2.590 2.593 2.606 2.635 39 B3u 40 B2u 24 B1u 20 Au 23 B2g 40 B3u 36 B1g 21 Au 2.646 2.662 2.666 2.690 2.695 2.707 2.712 2.718 23 B3g 41 B3u 42 Ag 37 B1g 43 Ag 25 B1u 41 B2u 22 Au 2.774 2.783 2.842 2.887 2.901 2.917 2.938 2.952 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 46 Ag 23 Au 2.957 2.978 2.988 3.010 3.021 3.059 3.070 3.093 43 B2u 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 24 B3g 44 B3u 3.107 3.139 3.222 3.246 3.298 3.318 3.348 3.360 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 25 B3g 42 B1g 3.377 3.407 3.424 3.433 3.452 3.455 3.457 3.493 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 26 B3g 47 B3u 3.539 3.594 3.600 3.626 3.629 3.690 3.691 3.722 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 44 B1g 48 B2u 28 B1u 3.724 3.773 3.776 3.809 3.810 3.820 3.855 3.866 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u 45 B1g 50 B2u 3.888 3.925 3.952 4.039 4.041 4.041 4.076 4.134 26 Au 50 B3u 46 B1g 28 B3g 47 B1g 28 B2g 29 B2g 27 Au 4.150 4.151 4.159 4.189 4.203 4.270 4.299 4.304 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 53 Ag 28 Au 4.367 4.402 4.433 4.437 4.444 4.471 4.485 4.596 30 B3g 54 Ag 29 Au 30 B2g 49 B1g 52 B2u 52 B3u 53 B2u 4.686 4.697 4.784 4.813 4.816 4.818 4.987 5.032 55 Ag 53 B3u 30 Au 50 B1g 54 B2u 54 B3u 51 B1g 52 B1g 5.045 5.156 5.188 5.342 5.407 5.416 5.498 5.527 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 57 Ag 32 B1u 5.579 5.607 5.660 5.722 5.731 5.753 5.859 5.874 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 59 Ag 32 B3g 5.886 5.905 5.919 5.928 5.979 6.043 6.050 6.051 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 58 B3u 36 B1u 60 Ag 6.068 6.080 6.105 6.172 6.188 6.192 6.226 6.250 33 B2g 33 B3g 34 B2g 32 Au 57 B2u 61 Ag 58 B2u 34 B3g 6.269 6.293 6.301 6.304 6.310 6.350 6.392 6.396 55 B1g 37 B1u 59 B3u 62 Ag 33 Au 35 B2g 56 B1g 59 B2u 6.421 6.424 6.455 6.460 6.468 6.500 6.542 6.550 60 B2u 38 B1u 60 B3u 35 B3g 36 B2g 63 Ag 57 B1g 36 B3g 6.558 6.585 6.605 6.618 6.649 6.685 6.706 6.731 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 37 B3g 62 B3u 6.751 6.782 6.791 6.809 6.832 6.856 6.873 6.916 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 63 B2u 64 B3u 6.938 6.966 6.983 7.014 7.054 7.116 7.158 7.175 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 61 B1g 36 Au 7.177 7.236 7.270 7.284 7.298 7.335 7.401 7.434 67 Ag 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 37 Au 40 B3g 7.486 7.531 7.546 7.568 7.572 7.629 7.646 7.685 66 B3u 65 B2u 62 B1g 38 Au 68 Ag 63 B1g 66 B2u 67 B2u 7.740 7.784 7.814 7.832 7.907 7.963 8.007 8.010 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 64 B1g 68 B3u 8.025 8.153 8.187 8.194 8.258 8.270 8.300 8.372 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 71 Ag 42 B3g 8.390 8.455 8.463 8.468 8.483 8.564 8.591 8.670 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 67 B1g 72 Ag 8.723 8.734 8.795 8.816 8.843 8.954 8.960 8.984 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 71 B2u 69 B1g 8.991 9.164 9.176 9.186 9.193 9.237 9.268 9.283 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 70 B1g 44 B3g 9.343 9.363 9.374 9.432 9.478 9.520 9.560 9.609 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 74 B3u 71 B1g 9.635 9.748 9.809 9.845 9.865 9.900 9.921 10.059 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 73 B1g 75 B3u 10.243 10.303 10.316 10.362 10.377 10.476 10.498 10.665 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 74 B1g 78 Ag 10.817 10.884 11.053 11.162 11.321 11.360 11.409 12.264 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 78 B2u 77 B1g 12.412 12.910 13.039 13.792 25.108 25.268 25.374 25.597 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 79 B1g 80 B3u Beta MOs, Unrestricted -- Occupied -- -10.261 -10.261 -10.260 -10.260 -0.946 -0.742 -0.674 -0.590 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.580 -0.464 -0.456 -0.381 -0.381 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.064 0.001 0.011 0.019 0.020 0.035 0.055 0.066 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.075 0.075 0.078 0.080 0.085 0.094 0.095 0.096 7 Ag 5 B3u 5 B2u 2 B2g 2 B3g 8 Ag 1 Au 4 B1g 0.100 0.102 0.131 0.161 0.164 0.164 0.179 0.180 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag 0.196 0.196 0.202 0.207 0.230 0.231 0.234 0.239 3 B1u 8 B2u 10 Ag 6 B1g 11 Ag 9 B3u 4 B1u 7 B1g 0.239 0.239 0.249 0.269 0.271 0.273 0.283 0.285 3 B2g 9 B2u 3 B3g 4 B3g 8 B1g 4 B2g 12 Ag 10 B3u 0.302 0.307 0.323 0.328 0.329 0.342 0.360 0.363 3 Au 5 B1u 13 Ag 10 B2u 11 B3u 14 Ag 12 B3u 11 B2u 0.364 0.365 0.377 0.381 0.381 0.382 0.385 0.402 4 Au 9 B1g 12 B2u 5 B3g 13 B3u 5 Au 5 B2g 13 B2u 0.410 0.433 0.435 0.435 0.456 0.460 0.463 0.468 10 B1g 11 B1g 6 B1u 14 B3u 12 B1g 13 B1g 14 B2u 15 Ag 0.488 0.501 0.514 0.522 0.532 0.551 0.563 0.585 16 Ag 15 B3u 15 B2u 17 Ag 6 B2g 6 B3g 16 B3u 7 B1u 0.600 0.607 0.609 0.610 0.614 0.630 0.638 0.654 6 Au 8 B1u 7 B3g 14 B1g 7 B2g 18 Ag 15 B1g 16 B2u 0.665 0.676 0.676 0.680 0.695 0.714 0.725 0.728 19 Ag 17 B3u 17 B2u 8 B2g 8 B3g 16 B1g 20 Ag 18 B3u 0.736 0.747 0.751 0.775 0.776 0.779 0.784 0.788 9 B1u 21 Ag 18 B2u 10 B1u 19 B3u 19 B2u 22 Ag 7 Au 0.790 0.824 0.845 0.855 0.876 0.884 0.895 0.905 17 B1g 8 Au 20 B3u 20 B2u 9 B3g 9 B2g 21 B3u 21 B2u 0.907 0.910 0.914 0.930 0.949 0.955 0.978 0.985 10 B3g 10 B2g 11 B1u 23 Ag 18 B1g 19 B1g 20 B1g 22 B3u 0.999 1.029 1.036 1.044 1.052 1.067 1.067 1.086 22 B2u 24 Ag 9 Au 25 Ag 21 B1g 23 B2u 23 B3u 10 Au 1.087 1.093 1.097 1.120 1.132 1.154 1.166 1.169 11 B2g 11 B3g 24 B3u 24 B2u 12 B1u 26 Ag 13 B1u 22 B1g 1.177 1.196 1.201 1.212 1.225 1.249 1.254 1.272 11 Au 12 B2g 25 B3u 25 B2u 14 B1u 27 Ag 12 B3g 23 B1g 1.278 1.301 1.311 1.316 1.346 1.363 1.402 1.412 28 Ag 13 B3g 24 B1g 13 B2g 12 Au 26 B3u 26 B2u 27 B3u 1.425 1.433 1.433 1.488 1.507 1.523 1.527 1.528 27 B2u 14 B2g 14 B3g 25 B1g 29 Ag 13 Au 28 B3u 15 B1u 1.538 1.554 1.582 1.593 1.616 1.632 1.639 1.685 28 B2u 30 Ag 29 B3u 14 Au 31 Ag 29 B2u 26 B1g 27 B1g 1.686 1.698 1.703 1.707 1.738 1.740 1.751 1.766 30 B2u 30 B3u 16 B1u 28 B1g 17 B1u 32 Ag 29 B1g 15 B2g 1.770 1.783 1.792 1.851 1.881 1.896 1.921 1.921 31 B2u 15 B3g 31 B3u 33 Ag 16 B2g 32 B2u 16 B3g 34 Ag 1.924 1.949 1.955 1.960 1.969 1.979 1.982 1.984 32 B3u 18 B1u 17 B2g 17 B3g 33 B3u 35 Ag 30 B1g 15 Au 1.997 2.005 2.006 2.008 2.015 2.024 2.056 2.069 19 B1u 33 B2u 31 B1g 36 Ag 16 Au 37 Ag 32 B1g 18 B3g 2.086 2.094 2.117 2.124 2.133 2.151 2.161 2.182 20 B1u 38 Ag 18 B2g 19 B3g 17 Au 39 Ag 34 B3u 35 B3u 2.195 2.201 2.211 2.215 2.250 2.267 2.270 2.279 34 B2u 19 B2g 21 B1u 35 B2u 36 B3u 36 B2u 22 B1u 20 B2g 2.291 2.303 2.306 2.314 2.321 2.322 2.325 2.340 33 B1g 37 B2u 40 Ag 21 B2g 20 B3g 37 B3u 23 B1u 21 B3g 2.351 2.352 2.400 2.410 2.426 2.438 2.445 2.459 18 Au 38 B3u 22 B2g 38 B2u 34 B1g 41 Ag 39 B2u 19 Au 2.472 2.510 2.518 2.546 2.546 2.585 2.600 2.604 22 B3g 35 B1g 39 B3u 24 B1u 40 B2u 20 Au 23 B2g 40 B3u 2.612 2.654 2.656 2.671 2.674 2.694 2.706 2.717 36 B1g 21 Au 23 B3g 42 Ag 41 B3u 37 B1g 43 Ag 41 B2u 2.718 2.730 2.782 2.792 2.846 2.892 2.913 2.924 25 B1u 22 Au 38 B1g 44 Ag 39 B1g 45 Ag 42 B3u 42 B2u 2.943 2.961 2.963 2.983 2.994 3.024 3.026 3.067 46 Ag 43 B2u 23 Au 40 B1g 43 B3u 26 B1u 47 Ag 24 B2g 3.078 3.103 3.112 3.150 3.234 3.251 3.316 3.324 24 B3g 44 B3u 41 B1g 44 B2u 25 B2g 45 B3u 27 B1u 48 Ag 3.361 3.377 3.386 3.412 3.429 3.455 3.458 3.464 25 B3g 42 B1g 45 B2u 46 B3u 49 Ag 26 B2g 46 B2u 24 Au 3.474 3.503 3.548 3.614 3.618 3.637 3.649 3.695 26 B3g 47 B3u 43 B1g 27 B2g 47 B2u 25 Au 27 B3g 48 B2u 3.699 3.731 3.734 3.779 3.780 3.814 3.814 3.828 44 B1g 28 B1u 29 B1u 48 B3u 50 Ag 49 B2u 51 Ag 49 B3u 3.868 3.876 3.915 3.933 3.959 4.051 4.052 4.057 45 B1g 50 B2u 26 Au 50 B3u 46 B1g 28 B2g 47 B1g 28 B3g 4.090 4.154 4.160 4.162 4.168 4.194 4.207 4.283 29 B2g 27 Au 52 Ag 29 B3g 48 B1g 51 B3u 51 B2u 30 B1u 4.306 4.316 4.381 4.410 4.450 4.450 4.452 4.474 53 Ag 28 Au 30 B3g 54 Ag 49 B1g 30 B2g 29 Au 52 B2u 4.489 4.601 4.689 4.703 4.797 4.825 4.831 4.835 52 B3u 53 B2u 55 Ag 53 B3u 30 Au 54 B2u 50 B1g 54 B3u 4.990 5.040 5.052 5.163 5.192 5.348 5.429 5.432 51 B1g 52 B1g 55 B3u 55 B2u 53 B1g 54 B1g 31 B1u 56 Ag 5.524 5.543 5.596 5.620 5.687 5.741 5.755 5.782 57 Ag 32 B1u 33 B1u 58 Ag 34 B1u 31 B3g 56 B3u 31 B2g 5.872 5.897 5.903 5.928 5.941 5.955 5.989 6.061 59 Ag 32 B3g 32 B2g 56 B2u 31 Au 35 B1u 57 B3u 60 Ag 6.063 6.077 6.087 6.119 6.148 6.201 6.207 6.213 58 B3u 36 B1u 33 B2g 33 B3g 34 B2g 57 B2u 32 Au 61 Ag 6.249 6.274 6.289 6.315 6.325 6.326 6.339 6.365 58 B2u 34 B3g 55 B1g 37 B1u 62 Ag 59 B3u 33 Au 35 B2g 6.411 6.415 6.438 6.439 6.473 6.478 6.483 6.514 56 B1g 59 B2u 38 B1u 60 B2u 60 B3u 35 B3g 36 B2g 63 Ag 6.561 6.564 6.583 6.589 6.615 6.630 6.666 6.706 57 B1g 36 B3g 39 B1u 34 Au 61 B3u 37 B2g 64 Ag 61 B2u 6.717 6.749 6.761 6.788 6.807 6.818 6.852 6.876 37 B3g 62 B3u 58 B1g 65 Ag 62 B2u 66 Ag 35 Au 63 B3u 6.884 6.929 6.959 6.991 7.000 7.035 7.071 7.138 63 B2u 64 B3u 59 B1g 38 B2g 40 B1u 39 B2g 60 B1g 38 B3g 7.182 7.183 7.202 7.264 7.291 7.309 7.323 7.340 61 B1g 67 Ag 36 Au 41 B1u 64 B2u 40 B2g 39 B3g 65 B3u 7.421 7.462 7.490 7.541 7.555 7.576 7.590 7.650 37 Au 40 B3g 66 B3u 65 B2u 62 B1g 68 Ag 38 Au 63 B1g 7.655 7.688 7.764 7.811 7.819 7.837 7.910 7.978 66 B2u 67 B2u 39 Au 41 B2g 69 Ag 67 B3u 68 B2u 42 B1u 8.011 8.013 8.046 8.168 8.189 8.203 8.262 8.274 68 B3u 64 B1g 40 Au 41 B3g 70 Ag 65 B1g 69 B3u 43 B1u 8.299 8.377 8.394 8.457 8.472 8.485 8.488 8.585 71 Ag 42 B3g 42 B2g 69 B2u 41 Au 43 B2g 66 B1g 42 Au 8.595 8.675 8.727 8.735 8.803 8.836 8.844 8.953 67 B1g 72 Ag 70 B2u 70 B3u 68 B1g 43 B3g 71 B3u 44 B1u 8.960 8.985 8.993 9.164 9.180 9.189 9.195 9.245 71 B2u 69 B1g 73 Ag 44 B2g 74 Ag 72 B3u 72 B2u 43 Au 9.268 9.289 9.346 9.367 9.376 9.446 9.481 9.523 70 B1g 44 B3g 45 B1u 73 B3u 73 B2u 44 Au 45 B2g 45 B3g 9.566 9.614 9.635 9.754 9.813 9.857 9.863 9.903 74 B3u 71 B1g 75 Ag 72 B1g 45 Au 46 B1u 76 Ag 74 B2u 9.924 10.057 10.255 10.305 10.327 10.363 10.378 10.478 73 B1g 75 B3u 46 B2g 75 B2u 46 B3g 76 B3u 76 B2u 77 Ag 10.497 10.665 10.819 10.884 11.056 11.176 11.324 11.361 74 B1g 78 Ag 77 B2u 75 B1g 77 B3u 46 Au 76 B1g 78 B3u 11.411 12.266 12.411 12.910 13.039 13.792 25.119 25.279 78 B2u 77 B1g 79 Ag 79 B2u 79 B3u 78 B1g 80 Ag 80 B2u 25.385 25.608 79 B1g 80 B3u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.558102 0.511228 2 C -0.558102 0.511228 3 C -0.558102 0.511228 4 C -0.558102 0.511228 5 H 0.558102 -0.011228 6 H 0.558102 -0.011228 7 H 0.558102 -0.011228 8 H 0.558102 -0.011228 -------------------------------------------------------- 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 -21.0338 XY 0.0000 YY -22.8608 XZ -0.0000 YZ -0.0000 ZZ -27.3894 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 -136.9261 XXXY 0.0000 XXYY -33.7027 XYYY 0.0000 YYYY -118.8734 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -33.1084 XYZZ 0.0000 YYZZ -30.3466 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -35.5348 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunFeb2819:55:422021SunFeb2819:55:422021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ Total job time: 13993.35s(wall), 13988.00s(cpu) Sun Feb 28 19:55:42 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************