Running Job 1 of 1 AVDZ/CBD_eom_sf_ccsd_avdz.inp qchem AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_ccsd_avdz.inp_32997.0 /mnt/beegfs/tmpdir/qchem32997/ 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 8 11:30:41 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem32997// 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 -0.78248546 -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 = 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 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-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) 1.564971 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-14 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-05 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 ----------------------------------------------------------------------- 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 -155.1272444610 2.75e-02 2 -153.5858978649 1.86e-03 3 -153.6286839895 4.87e-04 4 -153.6322968740 1.29e-04 5 -153.6324879919 4.28e-05 6 -153.6325264875 1.94e-05 7 -153.6325378061 6.36e-06 8 -153.6325391742 1.13e-06 9 -153.6325392120 2.55e-07 10 -153.6325392146 6.10e-08 11 -153.6325392181 1.46e-08 12 -153.6325392170 2.62e-09 13 -153.6325392180 4.72e-10 Convergence criterion met --------------------------------------- SCF time: CPU 6.02s wall 6.00s = 2.017753801 SCF energy in the final basis set = -153.6325392180 Total energy in the final basis set = -153.6325392180 ------------------------------------------------------------------------------ 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 -- -11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.434 23 B1g Beta MOs, Unrestricted -- Occupied -- -11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.693 -0.556 -0.534 -0.453 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 3.601 3.663 4.444 23 B3u 23 B2u 23 B1g 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 23 23 9 9 9 9 23 23 128 - Beta 23 23 9 9 9 9 23 23 128 ------------------------------------------------------------------------ Alpha orbitals: - Frozen occupied 1 1 0 0 0 0 1 1 4 - Active occupied 3 1 1 1 0 1 2 2 11 - Active virtual 19 21 8 8 9 8 20 20 113 - Frozen virtual 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------ Beta orbitals: - Frozen occupied 1 1 0 0 0 0 1 1 4 - Active occupied 3 1 0 0 0 1 2 2 9 - Active virtual 19 21 9 9 9 8 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 19.80 s wall 29.19 s MP2 amplitudes: CPU 1.39 s wall 2.29 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 ------------------------------------------------------------------------------ -154.15301304 1 -154.16567505 1.27e-02 7.54e-01 2 -154.18070123 1.50e-02 9.35e-02 3 -154.18255010 1.85e-03 3.20e-02 4 -154.18446879 1.92e-03 1.36e-02 Switched to DIIS steps. 5 -154.18499424 5.25e-04 8.08e-03 6 -154.18500988 1.56e-05 2.40e-03 7 -154.18500658 3.30e-06 5.73e-04 8 -154.18500803 1.45e-06 2.54e-04 9 -154.18500846 4.39e-07 6.51e-05 ------------------------------------------------------------------------------ -154.18500846 CCSD T converged. End of double precision SCF energy = -153.63253922 MP2 energy = -154.15301304 CCSD correlation energy = -0.55246925 CCSD total energy = -154.18500846 CCSD T1^2 = 0.0050 T2^2 = 0.2403 Leading amplitudes: Amplitude Orbitals with energies 0.0353 1 (B1u) B -> 6 (B1u) B -0.3824 0.8751 -0.0251 1 (B1u) B -> 2 (B1u) B -0.3824 0.1243 -0.0139 1 (B3g) A -> 6 (B3g) A -0.2403 1.0450 -0.0123 1 (B3g) A -> 4 (B3g) A -0.2403 0.6235 Amplitude Orbitals with energies -0.0759 1 (B3g) A 1 (B1u) B -> 2 (Au) A 1 (B2g) B -0.2403 -0.3824 0.2125 0.0466 0.0759 1 (B3g) A 1 (B1u) B -> 1 (B2g) B 2 (Au) A -0.2403 -0.3824 0.0466 0.2125 0.0759 1 (B1u) B 1 (B3g) A -> 2 (Au) A 1 (B2g) B -0.3824 -0.2403 0.2125 0.0466 -0.0759 1 (B1u) B 1 (B3g) A -> 1 (B2g) B 2 (Au) A -0.3824 -0.2403 0.0466 0.2125 Computing CCSD intermediates for later calculations in double precision Finished. CCSD calculation: CPU 72.18 s wall 74.97 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 1.86e-01 3.3817 5.4213 1 0 6 4.67e-02 1.0862 2.7918 2 0 8 6.65e-03 0.1989 1.8678 3 0 10 9.80e-04 0.0357 1.7319 4 0 12 9.08e-05 0.0236 1.7253 5 1 14 9.29e-06 0.0205 1.7242* 6 2 15 4.67e-06 0.0201* 1.7242* Davidson procedure converged EOMSF transition 1/Ag Total energy = -154.18427083 a.u. Excitation energy = 0.0201 eV. R1^2 = 0.9393 R2^2 = 0.0607 Res^2 = 1.26e-06 Conv-d = yes Amplitude Transitions between orbitals -0.6324 1 (B2g) A -> 1 (B2g) B 0.5451 1 (B3g) A -> 1 (B3g) B 0.4025 1 (B3g) A -> 2 (B3g) B -0.2448 1 (B2g) A -> 2 (B2g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.3427 15 Occ Alpha 1 (B3g) -0.2403 17 Vir Beta 1 (B2g) 0.0466 27 Vir Beta 2 (B2g) 0.1643 19 Vir Beta 1 (B3g) 0.0923 32 Vir Beta 2 (B3g) 0.1989 EOMSF transition 2/Ag Total energy = -154.12164493 a.u. Excitation energy = 1.7242 eV. R1^2 = 0.9343 R2^2 = 0.0657 Res^2 = 8.08e-06 Conv-d = yes Amplitude Transitions between orbitals -0.6405 1 (B2g) A -> 1 (B2g) B -0.5857 1 (B3g) A -> 1 (B3g) B -0.3511 1 (B3g) A -> 2 (B3g) B -0.2172 1 (B2g) A -> 2 (B2g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.3427 15 Occ Alpha 1 (B3g) -0.2403 17 Vir Beta 1 (B2g) 0.0466 27 Vir Beta 2 (B2g) 0.1643 19 Vir Beta 1 (B3g) 0.0923 32 Vir Beta 2 (B3g) 0.1989 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 1.81e-01 1.9286 7.7655 1 0 6 5.12e-02 -0.6430 5.1313 2 0 8 1.49e-02 -1.4873 3.3806 3 0 10 2.57e-03 -1.5841 2.6992 4 0 12 2.80e-04 -1.5888 2.6389 5 1 14 2.92e-05 -1.5905* 2.6275 6 2 15 4.81e-06 -1.5905* 2.6254* Davidson procedure converged EOMSF transition 1/B1g Total energy = -154.24345808 a.u. Excitation energy = -1.5905 eV. R1^2 = 0.9494 R2^2 = 0.0506 Res^2 = 3.64e-06 Conv-d = yes Amplitude Transitions between orbitals 0.8781 1 (B3g) A -> 1 (B2g) B 0.3276 1 (B3g) A -> 2 (B2g) B -0.1526 1 (B2g) A -> 1 (B3g) B -0.1361 1 (B2g) A -> 2 (B3g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.3427 15 Occ Alpha 1 (B3g) -0.2403 17 Vir Beta 1 (B2g) 0.0466 27 Vir Beta 2 (B2g) 0.1643 19 Vir Beta 1 (B3g) 0.0923 32 Vir Beta 2 (B3g) 0.1989 EOMSF transition 2/B1g Total energy = -154.08852648 a.u. Excitation energy = 2.6254 eV. R1^2 = 0.9084 R2^2 = 0.0916 Res^2 = 5.99e-06 Conv-d = yes Amplitude Transitions between orbitals 0.7478 1 (B2g) A -> 1 (B3g) B 0.5280 1 (B2g) A -> 2 (B3g) B 0.2041 1 (B3g) A -> 1 (B2g) B -0.0846 1 (B2g) A -> 4 (B3g) B Summary of significant orbitals: Number Type Irrep Energy 14 Occ Alpha 1 (B2g) -0.3427 15 Occ Alpha 1 (B3g) -0.2403 17 Vir Beta 1 (B2g) 0.0466 19 Vir Beta 1 (B3g) 0.0923 32 Vir Beta 2 (B3g) 0.1989 60 Vir Beta 4 (B3g) 0.6553 EOMSF-CCSD calculation: CPU 87.31 s wall 90.14 s Total ccman2 time: CPU 183.13 s wall 199.15 s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.434 23 B1g Beta MOs, Unrestricted -- Occupied -- -11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.693 -0.556 -0.534 -0.453 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 3.601 3.663 4.444 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.205349 0.579517 2 C 0.205349 0.579517 3 C 0.205349 0.579517 4 C 0.205349 0.579517 5 H -0.205349 -0.079517 6 H -0.205349 -0.079517 7 H -0.205349 -0.079517 8 H -0.205349 -0.079517 -------------------------------------------------------- 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 -20.7234 XY -0.0000 YY -22.7866 XZ 0.0000 YZ 0.0000 ZZ -28.1376 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 -134.1328 XXXY 0.0000 XXYY -32.2292 XYYY -0.0000 YYYY -117.2622 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.1365 XYZZ -0.0000 YYZZ -30.7357 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\MonFeb811:34:082021MonFeb811:34:082021\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\\HF=-153.632539\\@ Total job time: 206.87s(wall), 190.57s(cpu) Mon Feb 8 11:34:08 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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