Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_4989.0 /mnt/beegfs/tmpdir/qchem4989/ 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 29 14:00:32 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem4989// 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 Core orbitals will be frozen Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment EOM-SF-CCSD $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 = eom-ccsd BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 SF_STATES = [2,2,0,0,0,0,0,0] UNRESTRICTED = 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 D2h NOp = 8 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-pVDZ There are 56 shells and 128 basis functions Total memory of 5000 MB is distributed as follows: MEM_STATIC is set to 192 MB QALLOC/CCMAN JOB total memory use is 4808 MB Warning: actual memory use might exceed 5000 MB 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-14 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.01E-05 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1837102405 2.76e-02 2 -153.6253389530 1.86e-03 3 -153.6672710111 4.83e-04 4 -153.6707407376 1.39e-04 5 -153.6709495457 4.22e-05 6 -153.6709880131 1.91e-05 7 -153.6709992271 5.81e-06 8 -153.6710003745 9.87e-07 9 -153.6710004049 1.90e-07 10 -153.6710004049 3.37e-08 11 -153.6710004055 7.08e-09 12 -153.6710004052 1.31e-09 13 -153.6710004055 2.06e-10 Convergence criterion met --------------------------------------- SCF time: CPU 8.16s wall 8.00s = 2.017345498 SCF energy in the final basis set = -153.6710004055 Total energy in the final basis set = -153.6710004055 ------------------------------------------------------------------------------ CCMAN2: suite of methods based on coupled cluster and equation of motion theories. Components: * libvmm-1.3-trunk by Evgeny Epifanovsky, Ilya Kaliman. * libtensor-2.5-trunk by Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, Ilya Kaliman. * libcc-2.5-trunk by Evgeny Epifanovsky, Arik Landau, Tomasz Kus, Kirill Khistyaev, Dmitry Zuev, Prashant Manohar, Xintian Feng, Anna Krylov, Matthew Goldey, Alec White, Thomas Jagau, Kaushik Nanda, Anastasia Gunina, Alexander Kunitsa, Joonho Lee. CCMAN original authors: Anna I. Krylov, C. David Sherrill, Steven R. Gwaltney, Edward F. C. Byrd (2000) Sergey V. Levchenko, Lyudmila V. Slipchenko, Tao Wang, Ana-Maria C. Cristian (2003) Piotr A. Pieniazek, C. Melania Oana, Evgeny Epifanovsky (2007) Prashant Manohar (2009) ------------------------------------------------------------------------------ Allocating and initializing 4808MB of RAM... Calculation will run on 1 core. Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u 4.440 32 Ag Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.690 -0.536 -0.507 -0.507 -0.385 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 3.681 3.681 4.449 23 B3u 23 B2u 32 Ag Occupation and symmetry of molecular orbitals Point group: D2h (8 irreducible representations). Ag B1g B2g B3g Au B1u B2u B3u All ------------------------------------------------------------------------ All molecular orbitals: - Alpha 32 14 9 9 4 14 23 23 128 - Beta 32 14 9 9 4 14 23 23 128 ------------------------------------------------------------------------ Alpha orbitals: - Frozen occupied 2 0 0 0 0 0 1 1 4 - Active occupied 3 1 1 1 0 1 2 2 11 - Active virtual 27 13 8 8 4 13 20 20 113 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Beta orbitals: - Frozen occupied 2 0 0 0 0 0 1 1 4 - Active occupied 3 1 0 0 0 1 2 2 9 - Active virtual 27 13 9 9 4 13 20 20 115 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Import integrals: CPU 0.00 s wall 0.00 s Import integrals: CPU 19.97 s wall 36.19 s MP2 amplitudes: CPU 1.10 s wall 2.14 s Running a double precision version CCSD T amplitudes will be solved using DIIS. Start Size MaxIter EConv TConv 3 7 100 1.00e-06 1.00e-04 ------------------------------------------------------------------------------ Energy (a.u.) Ediff Tdiff Comment ------------------------------------------------------------------------------ -154.18700934 1 -154.20180107 1.48e-02 7.47e-01 2 -154.21582989 1.40e-02 9.01e-02 3 -154.21784507 2.02e-03 3.01e-02 4 -154.21967008 1.83e-03 1.38e-02 Switched to DIIS steps. 5 -154.22008431 4.14e-04 6.79e-03 6 -154.22009515 1.08e-05 2.04e-03 7 -154.22009140 3.74e-06 4.69e-04 8 -154.22009210 6.91e-07 1.77e-04 9 -154.22009237 2.70e-07 4.02e-05 ------------------------------------------------------------------------------ -154.22009237 CCSD T converged. End of double precision SCF energy = -153.67100041 MP2 energy = -154.18700934 CCSD correlation energy = -0.54909196 CCSD total energy = -154.22009237 CCSD T1^2 = 0.0045 T2^2 = 0.2341 Leading amplitudes: Amplitude Orbitals with energies -0.0343 1 (B1u) B -> 8 (B1u) B -0.3848 0.8823 -0.0237 1 (B1u) B -> 2 (B1u) B -0.3848 0.1240 0.0109 1 (B2g) A -> 6 (B2g) A -0.2893 1.0521 -0.0109 1 (B3g) A -> 6 (B3g) A -0.2893 1.0521 Amplitude Orbitals with energies -0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B -0.2893 -0.3848 0.2144 0.0749 0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A -0.2893 -0.3848 0.0749 0.2144 0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B -0.3848 -0.2893 0.2144 0.0749 -0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A -0.3848 -0.2893 0.0749 0.2144 -0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B -0.2893 -0.3848 0.2144 0.0749 0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A -0.2893 -0.3848 0.0749 0.2144 0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B -0.3848 -0.2893 0.2144 0.0749 -0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A -0.3848 -0.2893 0.0749 0.2144 Computing CCSD intermediates for later calculations in double precision Finished. CCSD calculation: CPU 50.07 s wall 53.36 s Solving for EOMSF-CCSD Ag transitions. Running a double precision version EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson. Amplitudes will be solved using standard algorithm. Hard-coded thresholds: LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02 Roots MaxVec MaxIter Precond Conv Shift 2 120 60 1 1.00e-05 0.00e+00 ------------------------------------------------------------------------------ Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) ------------------------------------------------------------------------------ 0 0 4 1.91e-01 2.9424 3.0534 1 0 6 4.28e-02 0.4923 0.7515 2 0 8 3.94e-03 -0.2731 0.1083 3 0 10 5.17e-04 -0.3491 0.0300 4 0 12 4.85e-05 -0.3534 0.0223 5 2 14 4.32e-06 -0.3547* 0.0200* Davidson procedure converged EOMSF transition 1/Ag Total energy = -154.23312679 a.u. Excitation energy = -0.3547 eV. R1^2 = 0.9589 R2^2 = 0.0411 Res^2 = 3.21e-06 Conv-d = yes Amplitude Transitions between orbitals -0.5853 1 (B3g) A -> 1 (B3g) B -0.5853 1 (B2g) A -> 1 (B2g) B -0.3386 1 (B3g) A -> 2 (B3g) B 0.3386 1 (B2g) A -> 2 (B2g) B 0.1127 1 (B1u) A -> 4 (B1u) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.2893 15 Occ Alpha 1 (B3g) -0.2893 10 Occ Alpha 1 (B1u) -0.5648 18 Vir Beta 1 (B2g) 0.0749 30 Vir Beta 2 (B2g) 0.1799 19 Vir Beta 1 (B3g) 0.0749 31 Vir Beta 2 (B3g) 0.1799 36 Vir Beta 4 (B1u) 0.3329 EOMSF transition 2/Ag Total energy = -154.21935649 a.u. Excitation energy = 0.0200 eV. R1^2 = 0.9417 R2^2 = 0.0583 Res^2 = 5.42e-06 Conv-d = yes Amplitude Transitions between orbitals 0.5907 1 (B2g) A -> 1 (B2g) B -0.5907 1 (B3g) A -> 1 (B3g) B -0.3342 1 (B2g) A -> 2 (B2g) B -0.3342 1 (B3g) A -> 2 (B3g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.2893 15 Occ Alpha 1 (B3g) -0.2893 18 Vir Beta 1 (B2g) 0.0749 30 Vir Beta 2 (B2g) 0.1799 19 Vir Beta 1 (B3g) 0.0749 31 Vir Beta 2 (B3g) 0.1799 Solving for EOMSF-CCSD B1g transitions. Running a double precision version EOMSF-CCSD/MP2 right amplitudes will be solved using Davidson. Amplitudes will be solved using standard algorithm. Hard-coded thresholds: LinDepThresh=1.00e-15 NormThresh=1.00e-06 ReorthogonThresh=1.00e-02 Roots MaxVec MaxIter Precond Conv Shift 2 120 60 1 1.00e-05 0.00e+00 ------------------------------------------------------------------------------ Iter ConvRoots NVecs ResNorm Current eigenvalues (eV) ------------------------------------------------------------------------------ 0 0 4 2.14e-01 5.1492 5.4955 1 0 6 5.14e-02 2.4757 2.5303 2 0 8 4.00e-03 1.5769 1.8046 3 0 10 6.26e-04 1.4409 1.7489 4 0 12 8.16e-05 1.4271 1.7475 5 1 14 7.57e-06 1.4220 1.7470* 6 2 15 2.41e-06 1.4216* 1.7470* Davidson procedure converged EOMSF transition 1/B1g Total energy = -154.16784892 a.u. Excitation energy = 1.4216 eV. R1^2 = 0.9034 R2^2 = 0.0966 Res^2 = 8.86e-07 Conv-d = yes Amplitude Transitions between orbitals 0.5971 1 (B2g) A -> 1 (B3g) B 0.5971 1 (B3g) A -> 1 (B2g) B 0.2998 1 (B2g) A -> 2 (B3g) B -0.2998 1 (B3g) A -> 2 (B2g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.2893 15 Occ Alpha 1 (B3g) -0.2893 18 Vir Beta 1 (B2g) 0.0749 30 Vir Beta 2 (B2g) 0.1799 19 Vir Beta 1 (B3g) 0.0749 31 Vir Beta 2 (B3g) 0.1799 EOMSF transition 2/B1g Total energy = -154.15589239 a.u. Excitation energy = 1.7470 eV. R1^2 = 0.9364 R2^2 = 0.0636 Res^2 = 3.94e-06 Conv-d = yes Amplitude Transitions between orbitals -0.6130 1 (B3g) A -> 1 (B2g) B 0.6130 1 (B2g) A -> 1 (B3g) B 0.2951 1 (B3g) A -> 2 (B2g) B 0.2951 1 (B2g) A -> 2 (B3g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.2893 15 Occ Alpha 1 (B3g) -0.2893 18 Vir Beta 1 (B2g) 0.0749 30 Vir Beta 2 (B2g) 0.1799 19 Vir Beta 1 (B3g) 0.0749 31 Vir Beta 2 (B3g) 0.1799 EOMSF-CCSD calculation: CPU 59.82 s wall 70.95 s Total ccman2 time: CPU 133.11 s wall 165.34 s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u 4.440 32 Ag Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.690 -0.536 -0.507 -0.507 -0.385 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 3.681 3.681 4.449 23 B3u 23 B2u 32 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.206717 0.581046 2 C 0.206716 0.581046 3 C 0.206716 0.581046 4 C 0.206717 0.581046 5 H -0.206716 -0.081046 6 H -0.206716 -0.081046 7 H -0.206716 -0.081046 8 H -0.206716 -0.081046 -------------------------------------------------------- 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 -21.7353 XY -0.0000 YY -21.7353 XZ -0.0000 YZ -0.0000 ZZ -27.9234 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 -108.7160 XXXY -0.0000 XXYY -45.7452 XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonMar2914:03:282021MonMar2914:03:282021\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\\HF=-153.671\\@ Total job time: 175.59s(wall), 142.65s(cpu) Mon Mar 29 14:03:28 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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