Running Job 1 of 1 AVTZ/CBD_sf_td_wB97X_V_avtz.inp qchem AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_sf_td_wB97X_V_avtz.inp_19368.0 /mnt/beegfs/tmpdir/qchem19368/ 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 Feb 1 13:01:27 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem19368// 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-wB97X-V $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 = wB97X-V 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 = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE 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-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) 1.564971 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 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.19E-06 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 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: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF Correlation: 1.0000 wB97X-V Using SG-2 standard quadrature grid Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 Grid used for NLC: SG-1 standard quadrature ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- ------------------------------------------------------- OpenMP BLAS3 based DFT computing Module Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh ------------------------------------------------------- A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.7979522161 1.19e-02 2 -154.6076764014 7.85e-04 3 -154.6261358789 4.70e-04 4 -154.6342353418 7.13e-05 5 -154.6345071136 8.25e-06 6 -154.6345130962 2.67e-06 7 -154.6345139132 7.53e-07 8 -154.6345139955 1.51e-07 9 -154.6345139503 2.92e-08 10 -154.6345139479 6.62e-09 11 -154.6345139789 4.53e-09 12 -154.6345139727 1.35e-09 13 -154.6345139675 1.21e-09 14 -154.6345139325 1.03e-08 15 -154.6345139734 2.10e-09 16 -154.6345140042 8.57e-09 17 -154.6345139655 1.33e-09 18 -154.6345139597 1.31e-09 19 -154.6345139575 3.64e-09 20 -154.6345139743 1.11e-09 21 -154.6345139873 2.36e-09 22 -154.6345139575 3.85e-09 23 -154.6345139563 4.51e-09 24 -154.6345139837 2.53e-09 25 -154.6345139802 1.69e-09 26 -154.6345139401 4.02e-09 27 -154.6345139377 6.76e-09 28 -154.6345139694 1.43e-09 29 -154.6345139838 4.66e-09 30 -154.6345139817 3.35e-09 31 -154.6345139792 9.62e-10 Convergence criterion met --------------------------------------- SCF time: CPU 492.55s wall 493.00s = 2.005282382 SCF energy in the final basis set = -154.6345139792 Total energy in the final basis set = -154.6345139792 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 0.008264 0.000656 2 0 20 0.003519 0.000578 3 0 20 0.001132 0.000273 4 3 17 0.000754 0.000249 5 6 14 0.001601 0.000658 6 8 12 0.001774 0.001167 7 11 9 0.000797 0.000389 8 14 6 0.000180 0.000083 9 17 3 0.000071 0.000046 10 18 2 0.000031 0.000022 11 19 1 0.000011 0.000004 12 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.0390 Total energy for state 1: -154.67269733 au : 0.0146 S( 2) --> S( 1) amplitude = 0.9883 alpha Excited state 2: excitation energy (eV) = 0.7578 Total energy for state 2: -154.60666404 au : 1.9864 S( 1) --> S( 1) amplitude = 0.6243 alpha S( 2) --> V( 1) amplitude = 0.7526 alpha S( 2) --> V( 12) amplitude = 0.1827 alpha Excited state 3: excitation energy (eV) = 1.3121 Total energy for state 3: -154.58629502 au : 0.0346 S( 1) --> S( 1) amplitude = 0.7708 alpha S( 2) --> V( 1) amplitude = -0.6142 alpha Excited state 4: excitation energy (eV) = 3.1738 Total energy for state 4: -154.51787730 au : 0.0239 S( 1) --> V( 1) amplitude = 0.9624 alpha S( 1) --> V( 12) amplitude = 0.2324 alpha Excited state 5: excitation energy (eV) = 3.8676 Total energy for state 5: -154.49238353 au : 1.0084 S( 2) --> S( 2) amplitude = 0.9205 alpha S( 2) --> V( 14) amplitude = 0.3645 alpha Excited state 6: excitation energy (eV) = 4.0405 Total energy for state 6: -154.48602941 au : 1.0126 D( 13) --> S( 1) amplitude = -0.9777 Excited state 7: excitation energy (eV) = 4.2149 Total energy for state 7: -154.47961922 au : 1.0074 S( 2) --> V( 2) amplitude = 0.8217 alpha S( 2) --> V( 7) amplitude = 0.4704 alpha S( 2) --> V( 18) amplitude = 0.1908 alpha S( 2) --> V( 19) amplitude = -0.1587 alpha Excited state 8: excitation energy (eV) = 4.3336 Total energy for state 8: -154.47525764 au : 1.0103 S( 2) --> V( 3) amplitude = 0.8807 alpha S( 2) --> V( 8) amplitude = 0.4212 alpha Excited state 9: excitation energy (eV) = 4.8279 Total energy for state 9: -154.45709240 au : 1.0079 S( 2) --> V( 5) amplitude = 0.9925 alpha Excited state 10: excitation energy (eV) = 4.9932 Total energy for state 10: -154.45101589 au : 1.0059 D( 10) --> S( 1) amplitude = -0.5294 S( 2) --> V( 13) amplitude = 0.5285 alpha S( 2) --> V( 20) amplitude = 0.6472 alpha Excited state 11: excitation energy (eV) = 5.0631 Total energy for state 11: -154.44845029 au : 1.0088 S( 2) --> V( 4) amplitude = 0.8858 alpha S( 2) --> V( 11) amplitude = -0.4259 alpha Excited state 12: excitation energy (eV) = 5.0841 Total energy for state 12: -154.44767811 au : 1.0078 S( 2) --> S( 2) amplitude = -0.1703 alpha S( 2) --> V( 9) amplitude = 0.9190 alpha S( 2) --> V( 14) amplitude = 0.1718 alpha S( 2) --> V( 22) amplitude = -0.2463 alpha Excited state 13: excitation energy (eV) = 5.4750 Total energy for state 13: -154.43331299 au : 1.0078 S( 2) --> V( 2) amplitude = -0.4950 alpha S( 2) --> V( 7) amplitude = 0.6059 alpha S( 2) --> V( 15) amplitude = 0.1709 alpha S( 2) --> V( 18) amplitude = 0.2798 alpha S( 2) --> V( 19) amplitude = -0.5049 alpha Excited state 14: excitation energy (eV) = 5.4879 Total energy for state 14: -154.43283831 au : 1.0096 S( 2) --> V( 6) amplitude = 0.9751 alpha S( 2) --> V( 26) amplitude = -0.1703 alpha Excited state 15: excitation energy (eV) = 5.9191 Total energy for state 15: -154.41699286 au : 1.0181 D( 12) --> S( 1) amplitude = -0.9845 Excited state 16: excitation energy (eV) = 5.9608 Total energy for state 16: -154.41546018 au : 1.0150 D( 11) --> S( 1) amplitude = -0.4106 D( 13) --> V( 1) amplitude = -0.8781 D( 13) --> V( 12) amplitude = -0.2118 Excited state 17: excitation energy (eV) = 6.0167 Total energy for state 17: -154.41340548 au : 1.0056 S( 2) --> V( 10) amplitude = 0.9840 alpha Excited state 18: excitation energy (eV) = 6.1102 Total energy for state 18: -154.40996741 au : 1.0089 S( 2) --> V( 3) amplitude = -0.4360 alpha S( 2) --> V( 8) amplitude = 0.8453 alpha S( 2) --> V( 21) amplitude = 0.1591 alpha S( 2) --> V( 24) amplitude = 0.2240 alpha Excited state 19: excitation energy (eV) = 6.1351 Total energy for state 19: -154.40905290 au : 1.0128 S( 1) --> S( 2) amplitude = 0.8977 alpha S( 1) --> V( 14) amplitude = 0.3665 alpha S( 2) --> V( 4) amplitude = 0.1563 alpha Excited state 20: excitation energy (eV) = 6.1515 Total energy for state 20: -154.40845158 au : 1.0084 S( 2) --> V( 1) amplitude = -0.2319 alpha S( 2) --> V( 12) amplitude = 0.9593 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1410.55s System time 0.00s Wall time 1417.64s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.294 -10.294 -10.293 -10.293 -1.021 -0.819 -0.746 -0.641 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.639 -0.510 -0.509 -0.506 -0.426 -0.323 -0.238 2 B1g 1 B1u 3 B3u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.031 0.037 0.038 0.050 0.091 0.100 0.106 0.108 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au 0.108 0.111 0.113 0.116 0.127 0.134 0.138 0.140 5 B2u 7 Ag 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.159 0.167 0.201 0.206 0.215 0.235 0.254 0.260 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.268 0.284 0.296 0.304 0.317 0.319 0.323 0.325 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 3 B3g 0.329 0.339 0.360 0.372 0.375 0.381 0.384 0.414 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 3 Au 4 B2g 10 B2u 0.417 0.426 0.441 0.448 0.462 0.467 0.474 0.475 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 12 B2u 14 Ag 0.480 0.489 0.491 0.493 0.520 0.542 0.552 0.554 4 Au 10 B1g 13 B2u 13 B3u 6 B1u 5 Au 11 B1g 5 B2g 0.569 0.579 0.611 0.622 0.657 0.678 0.692 0.703 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u 0.706 0.710 0.711 0.725 0.751 0.782 0.799 0.820 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.841 0.841 0.847 0.887 0.887 0.891 0.891 0.905 15 B1g 8 B1u 16 B2u 18 Ag 7 B3g 7 B2g 17 B3u 17 B2u 0.910 0.917 0.960 0.965 0.966 0.981 0.992 1.001 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u 1.010 1.051 1.053 1.054 1.065 1.080 1.097 1.117 17 B1g 21 Ag 19 B2u 19 B3u 10 B1u 7 Au 22 Ag 20 B2u 1.118 1.137 1.138 1.150 1.158 1.187 1.197 1.198 18 B1g 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 10 B3g 10 B2g 1.211 1.233 1.278 1.278 1.307 1.333 1.334 1.350 21 B3u 21 B2u 11 B1u 20 B1g 23 Ag 22 B3u 21 B1g 24 Ag 1.361 1.382 1.407 1.449 1.466 1.467 1.470 1.499 9 Au 22 B2u 23 B2u 25 Ag 23 B3u 10 Au 12 B1u 11 B3g 1.507 1.582 1.604 1.609 1.629 1.642 1.693 1.702 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u 1.709 1.722 1.743 1.770 1.781 1.781 1.818 1.835 25 B3u 12 B2g 27 Ag 23 B1g 14 B1u 12 B3g 24 B1g 26 B3u 1.850 1.863 1.878 1.887 1.916 1.950 1.976 1.982 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 26 B1g 1.997 2.043 2.051 2.117 2.126 2.146 2.212 2.236 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 13 Au 29 B2u 2.242 2.276 2.299 2.313 2.460 2.558 2.581 2.701 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.783 2.805 2.843 2.866 2.921 2.941 2.971 2.986 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.003 3.010 3.039 3.096 3.112 3.118 3.136 3.228 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.252 3.286 3.294 3.310 3.326 3.331 3.358 3.359 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.389 3.402 3.434 3.483 3.526 3.544 3.569 3.576 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 34 B2u 3.577 3.634 3.650 3.663 3.686 3.719 3.751 3.761 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u 3.807 3.827 3.839 3.843 3.868 3.879 3.944 3.945 36 B3u 19 B3g 39 Ag 36 B2u 34 B1g 20 B2g 40 Ag 37 B3u 3.964 3.985 4.001 4.044 4.099 4.103 4.133 4.150 35 B1g 20 B3g 38 B3u 37 B2u 18 Au 21 B1u 19 Au 38 B2u 4.234 4.270 4.346 4.359 4.374 4.388 4.401 4.405 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 20 Au 21 B2g 40 B2u 4.442 4.564 4.628 4.659 4.695 4.807 4.821 4.831 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.840 4.847 4.921 4.936 4.954 5.020 5.135 5.229 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.250 5.300 5.428 5.442 5.473 5.491 5.574 5.770 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.831 5.838 5.933 6.123 6.151 6.477 6.677 6.692 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.383 14.173 16.362 16.782 16.815 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -10.289 -10.288 -10.288 -10.288 -0.998 -0.790 -0.721 -0.632 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.624 -0.501 -0.494 -0.420 -0.417 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.027 0.034 0.037 0.039 0.040 0.051 0.096 0.102 1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.108 0.110 0.114 0.122 0.129 0.131 0.133 0.136 5 B3u 5 B2u 7 Ag 2 B2g 4 B1g 2 B3g 1 Au 8 Ag 0.140 0.141 0.169 0.205 0.215 0.216 0.219 0.239 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag 0.260 0.264 0.272 0.285 0.301 0.308 0.321 0.323 6 B1g 8 B2u 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 0.324 0.331 0.335 0.342 0.368 0.374 0.382 0.388 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g 0.398 0.416 0.418 0.428 0.451 0.452 0.469 0.475 3 Au 10 B2u 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 14 Ag 0.477 0.480 0.485 0.495 0.495 0.495 0.528 0.543 5 B1u 12 B2u 4 Au 13 B3u 10 B1g 13 B2u 6 B1u 5 Au 0.555 0.559 0.574 0.583 0.613 0.625 0.656 0.682 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.693 0.705 0.711 0.713 0.718 0.735 0.755 0.785 16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 0.813 0.837 0.849 0.852 0.856 0.890 0.891 0.891 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 18 Ag 0.894 0.905 0.919 0.920 0.963 0.974 0.975 0.987 7 B2g 17 B2u 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 1.001 1.005 1.014 1.053 1.057 1.058 1.067 1.083 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 1.099 1.118 1.120 1.140 1.142 1.163 1.171 1.192 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 19 B1g 1.199 1.202 1.212 1.233 1.278 1.284 1.311 1.333 10 B3g 10 B2g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 1.334 1.356 1.368 1.387 1.409 1.453 1.471 1.471 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 1.479 1.519 1.526 1.583 1.609 1.618 1.636 1.648 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.704 1.708 1.716 1.729 1.746 1.775 1.789 1.797 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 1.826 1.839 1.864 1.875 1.884 1.894 1.923 1.958 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.984 1.989 1.999 2.050 2.061 2.122 2.133 2.151 27 B2u 26 B1g 12 Au 29 Ag 14 B2g 28 B3u 14 B3g 28 B2u 2.225 2.242 2.263 2.276 2.303 2.320 2.479 2.582 13 Au 29 B2u 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 2.592 2.704 2.791 2.817 2.850 2.894 2.932 2.959 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 2.999 3.005 3.010 3.022 3.066 3.113 3.117 3.132 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 3.149 3.247 3.263 3.299 3.309 3.329 3.331 3.348 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 16 B3g 31 B1g 17 B3g 3.366 3.375 3.411 3.421 3.452 3.499 3.537 3.554 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.582 3.586 3.594 3.649 3.669 3.680 3.707 3.728 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.759 3.770 3.819 3.846 3.848 3.859 3.882 3.905 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g 3.949 3.951 3.983 4.001 4.004 4.049 4.113 4.124 37 B3u 40 Ag 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 4.152 4.159 4.247 4.276 4.357 4.368 4.381 4.409 19 Au 38 B2u 36 B1g 39 B3u 39 B2u 40 B3u 37 B1g 40 B2u 4.413 4.414 4.449 4.571 4.631 4.676 4.699 4.809 20 Au 21 B2g 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.825 4.840 4.843 4.859 4.922 4.937 4.972 5.025 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.140 5.234 5.263 5.312 5.438 5.447 5.477 5.496 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.579 5.774 5.838 5.843 5.948 6.129 6.154 6.482 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.680 6.699 7.388 14.182 16.370 16.791 16.825 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.541963 0.519372 2 C -0.541963 0.519372 3 C -0.541963 0.519372 4 C -0.541963 0.519372 5 H 0.541963 -0.019372 6 H 0.541963 -0.019372 7 H 0.541963 -0.019372 8 H 0.541963 -0.019372 -------------------------------------------------------- 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 -20.8447 XY -0.0000 YY -22.7317 XZ 0.0000 YZ 0.0000 ZZ -27.4020 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -0.0000 XYZ -0.0000 YYZ -0.0000 XZZ -0.0000 YZZ -0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -135.2908 XXXY 0.0000 XXYY -32.9286 XYYY 0.0000 YYYY -117.6210 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -32.8147 XYZZ -0.0000 YYZZ -30.1045 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2243 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb113:33:182021MonFeb113:33:182021\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: 1911.40s(wall), 1903.62s(cpu) Mon Feb 1 13:33:18 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************