From f030e6a68f172940a31cd168255280442f74346a Mon Sep 17 00:00:00 2001 From: EnzoMonino Date: Wed, 31 Mar 2021 07:18:11 +0200 Subject: [PATCH] D4h outputs --- .../6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log | 636 +++++++++++++ .../EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log | 832 ++++++++++++++++++ .../AVDZ/CBD_eom_sf_cc2_3_avdz.log | 6 +- 3 files changed, 1473 insertions(+), 1 deletion(-) create mode 100644 D4h/spin-flip/EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log create mode 100644 D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log diff --git a/D4h/spin-flip/EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log b/D4h/spin-flip/EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log new file mode 100644 index 0000000..ccc6270 --- /dev/null +++ b/D4h/spin-flip/EOM-SF-CCSD/6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.log @@ -0,0 +1,636 @@ + +Running Job 1 of 1 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp +qchem 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_2608.0 /mnt/beegfs/tmpdir/qchem2608/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_eom_sf_ccsd_6_31G_d.inp_2608.0 /mnt/beegfs/tmpdir/qchem2608/ + 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 07:21:15 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem2608// + 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 = 6-31+G* +SCF_CONVERGENCE = 9 +SF_STATES = [2,2,0,0,0,0,0,0] +PURECART = 1111 +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 + + Q-Chem warning in module forms1/BasisType.C, line 1983: + + You are not using the predefined 5D/6D in this basis set. + + Requested basis set is 6-31+G(d) + There are 28 shells and 80 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 406 shell pairs + There are 3352 function pairs ( 3702 Cartesian) + Smallest overlap matrix eigenvalue = 2.37E-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 -155.1157473766 4.26e-02 + 2 -153.6116685752 2.93e-03 + 3 -153.6528956902 7.51e-04 + 4 -153.6562312230 1.18e-04 + 5 -153.6563409599 5.80e-05 + 6 -153.6563678974 2.82e-05 + 7 -153.6563766073 8.92e-06 + 8 -153.6563776254 1.68e-06 + 9 -153.6563776618 2.84e-07 + 10 -153.6563776628 6.39e-08 + 11 -153.6563776628 9.98e-09 + 12 -153.6563776629 1.51e-09 + 13 -153.6563776629 2.65e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.26s wall 1.00s + = 2.015622841 + SCF energy in the final basis set = -153.6563776629 + Total energy in the final basis set = -153.6563776629 + + + ------------------------------------------------------------------------------ + + 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 -- +-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 + 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g + 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 + 2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u + 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 + 9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g + 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 + 5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u + 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 + 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u + 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 + 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g + 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 + 18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g + 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 + 2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g + 3.415 + 22 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.692 -0.536 -0.509 -0.509 -0.380 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 + 1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g + 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 + 5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u + 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 + 6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u + 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 + 8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u + 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 + 3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag + 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au + 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 + 4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag + 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 + 5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u + 3.018 3.295 3.423 + 21 Ag 8 B1g 22 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 22 8 5 5 2 8 15 15 80 + - Beta 22 8 5 5 2 8 15 15 80 + ------------------------------------------------------------------------ + 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 17 7 4 4 2 7 12 12 65 + - 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 17 7 5 5 2 7 12 12 67 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + + Import integrals: CPU 0.00 s wall 0.00 s + + Import integrals: CPU 3.25 s wall 10.99 s + + MP2 amplitudes: CPU 0.74 s wall 2.60 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 + ------------------------------------------------------------------------------ + -154.13602911 + 1 -154.15059068 1.46e-02 7.06e-01 + 2 -154.16436926 1.38e-02 8.44e-02 + 3 -154.16657914 2.21e-03 3.03e-02 + 4 -154.16862162 2.04e-03 1.56e-02 Switched to DIIS steps. + 5 -154.16902115 4.00e-04 6.83e-03 + 6 -154.16902439 3.24e-06 2.12e-03 + 7 -154.16902275 1.64e-06 4.07e-04 + 8 -154.16902396 1.21e-06 1.71e-04 + 9 -154.16902419 2.26e-07 4.00e-05 + ------------------------------------------------------------------------------ + -154.16902419 CCSD T converged. + +End of double precision + SCF energy = -153.65637766 + MP2 energy = -154.13602911 + CCSD correlation energy = -0.51264652 + CCSD total energy = -154.16902419 + + CCSD T1^2 = 0.0051 T2^2 = 0.2176 Leading amplitudes: + + Amplitude Orbitals with energies + 0.0361 1 (B1u) B -> 5 (B1u) B + -0.3805 0.9541 + 0.0284 1 (B1u) B -> 2 (B1u) B + -0.3805 0.1383 + 0.0184 1 (B2g) A -> 3 (B2g) A + -0.2896 0.9104 + 0.0184 1 (B3g) A -> 3 (B3g) A + -0.2896 0.9104 + + Amplitude Orbitals with energies + 0.0650 1 (B3g) A 1 (B1u) B -> 3 (B1u) A 1 (B3g) B + -0.2896 -0.3805 0.1391 0.0759 + -0.0650 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 3 (B1u) A + -0.2896 -0.3805 0.0759 0.1391 + -0.0650 1 (B1u) B 1 (B3g) A -> 3 (B1u) A 1 (B3g) B + -0.3805 -0.2896 0.1391 0.0759 + 0.0650 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 3 (B1u) A + -0.3805 -0.2896 0.0759 0.1391 + 0.0650 1 (B2g) A 1 (B1u) B -> 3 (B1u) A 1 (B2g) B + -0.2896 -0.3805 0.1391 0.0759 + -0.0650 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 3 (B1u) A + -0.2896 -0.3805 0.0759 0.1391 + -0.0650 1 (B1u) B 1 (B2g) A -> 3 (B1u) A 1 (B2g) B + -0.3805 -0.2896 0.1391 0.0759 + 0.0650 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 3 (B1u) A + -0.3805 -0.2896 0.0759 0.1391 + + Computing CCSD intermediates for later calculations in double precision + Finished. + + CCSD calculation: CPU 23.72 s wall 27.90 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 1.90e-01 2.6093 2.8005 + 1 0 6 4.46e-02 0.4043 0.7440 + 2 0 8 3.68e-03 -0.3556 0.1014 + 3 0 10 4.48e-04 -0.4210 0.0271 + 4 0 12 4.32e-05 -0.4260 0.0206 + 5 2 14 3.65e-06 -0.4275* 0.0183* + + Davidson procedure converged + + EOMSF transition 1/Ag + Total energy = -154.18473357 a.u. Excitation energy = -0.4275 eV. + R1^2 = 0.9628 R2^2 = 0.0372 Res^2 = 3.13e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.5959 1 (B2g) A -> 1 (B2g) B + -0.5959 1 (B3g) A -> 1 (B3g) B + -0.3291 1 (B3g) A -> 2 (B3g) B + 0.3291 1 (B2g) A -> 2 (B2g) B + 0.1271 1 (B1u) A -> 4 (B1u) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2896 + 15 Occ Alpha 1 (B3g) -0.2896 + 10 Occ Alpha 1 (B1u) -0.5661 + 14 Vir Beta 1 (B2g) 0.0759 + 26 Vir Beta 2 (B2g) 0.2049 + 15 Vir Beta 1 (B3g) 0.0759 + 27 Vir Beta 2 (B3g) 0.2049 + 33 Vir Beta 4 (B1u) 0.3796 + + + EOMSF transition 2/Ag + Total energy = -154.16835329 a.u. Excitation energy = 0.0183 eV. + R1^2 = 0.9428 R2^2 = 0.0572 Res^2 = 4.17e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + 0.6009 1 (B2g) A -> 1 (B2g) B + -0.6009 1 (B3g) A -> 1 (B3g) B + -0.3228 1 (B3g) A -> 2 (B3g) B + -0.3228 1 (B2g) A -> 2 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2896 + 15 Occ Alpha 1 (B3g) -0.2896 + 14 Vir Beta 1 (B2g) 0.0759 + 26 Vir Beta 2 (B2g) 0.2049 + 15 Vir Beta 1 (B3g) 0.0759 + 27 Vir Beta 2 (B3g) 0.2049 + + + 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 2.11e-01 5.0078 5.3182 + 1 0 6 5.50e-02 2.6320 2.6323 + 2 0 8 3.86e-03 1.6007 1.9441 + 3 0 10 5.53e-04 1.4653 1.8993 + 4 0 12 7.33e-05 1.4530 1.8994 + 5 2 14 6.69e-06 1.4474* 1.8984* + + Davidson procedure converged + + EOMSF transition 1/B1g + Total energy = -154.11583218 a.u. Excitation energy = 1.4474 eV. + R1^2 = 0.9039 R2^2 = 0.0961 Res^2 = 9.48e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.6069 1 (B2g) A -> 1 (B3g) B + -0.6069 1 (B3g) A -> 1 (B2g) B + -0.2842 1 (B2g) A -> 2 (B3g) B + 0.2842 1 (B3g) A -> 2 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2896 + 15 Occ Alpha 1 (B3g) -0.2896 + 14 Vir Beta 1 (B2g) 0.0759 + 26 Vir Beta 2 (B2g) 0.2049 + 15 Vir Beta 1 (B3g) 0.0759 + 27 Vir Beta 2 (B3g) 0.2049 + + + EOMSF transition 2/B1g + Total energy = -154.09925886 a.u. Excitation energy = 1.8984 eV. + R1^2 = 0.9407 R2^2 = 0.0593 Res^2 = 3.91e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + 0.6255 1 (B3g) A -> 1 (B2g) B + -0.6255 1 (B2g) A -> 1 (B3g) B + -0.2767 1 (B3g) A -> 2 (B2g) B + -0.2767 1 (B2g) A -> 2 (B3g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2896 + 15 Occ Alpha 1 (B3g) -0.2896 + 14 Vir Beta 1 (B2g) 0.0759 + 26 Vir Beta 2 (B2g) 0.2049 + 15 Vir Beta 1 (B3g) 0.0759 + 27 Vir Beta 2 (B3g) 0.2049 + + + EOMSF-CCSD calculation: CPU 31.24 s wall 34.39 s + + Total ccman2 time: CPU 59.94 s wall 77.42 s + + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 + 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g + 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 + 2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u + 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 + 9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g + 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 + 5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u + 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 + 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u + 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 + 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g + 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 + 18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g + 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 + 2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g + 3.415 + 22 Ag + + Beta MOs, Unrestricted + -- Occupied -- +-11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.692 -0.536 -0.509 -0.509 -0.380 + 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u + -- Virtual -- + 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 + 1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g + 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 + 5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u + 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 + 6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u + 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 + 8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u + 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 + 3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag + 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au + 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 + 4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag + 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 + 5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u + 3.018 3.295 3.423 + 21 Ag 8 B1g 22 Ag + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.242093 0.550633 + 2 C -0.242093 0.550633 + 3 C -0.242093 0.550633 + 4 C -0.242093 0.550633 + 5 H 0.242093 -0.050633 + 6 H 0.242093 -0.050633 + 7 H 0.242093 -0.050633 + 8 H 0.242093 -0.050633 + -------------------------------------------------------- + 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 -21.8160 XY 0.0000 YY -21.8160 + XZ 0.0000 YZ 0.0000 ZZ -28.0295 + 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 -109.5969 XXXY 0.0000 XXYY -45.6336 + XYYY 0.0000 YYYY -109.5969 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -31.5652 XYZZ 0.0000 YYZZ -31.5652 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\MonMar2907:22:372021MonMar2907:22:372021\0\\#,ProcedureUnspecified,6-31+G*,\\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=-153.656378\\@ + + Total job time: 82.10s(wall), 62.57s(cpu) + Mon Mar 29 07:22:37 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log b/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log new file mode 100644 index 0000000..7842966 --- /dev/null +++ b/D4h/spin-flip/EOM-SF-CCSD/AVTZ/CBD_eom_sf_ccsd_avtz.log @@ -0,0 +1,832 @@ + +Running Job 1 of 1 AVTZ/CBD_eom_sf_ccsd_avtz.inp +qchem AVTZ/CBD_eom_sf_ccsd_avtz.inp_6171.0 /mnt/beegfs/tmpdir/qchem6171/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVTZ/CBD_eom_sf_ccsd_avtz.inp_6171.0 /mnt/beegfs/tmpdir/qchem6171/ + 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 16:19:52 2021 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem6171// + 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-pVTZ +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-pVTZ + There are 92 shells and 276 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 4262 shell pairs + There are 38566 function pairs ( 51976 Cartesian) + Smallest overlap matrix eigenvalue = 3.12E-06 + + 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 -155.1839420079 1.29e-02 + 2 -153.6595137961 8.93e-04 + 3 -153.7023335417 2.39e-04 + 4 -153.7060405833 7.83e-05 + 5 -153.7063173128 2.06e-05 + 6 -153.7063580121 9.30e-06 + 7 -153.7063697447 3.28e-06 + 8 -153.7063713936 6.24e-07 + 9 -153.7063714646 1.23e-07 + 10 -153.7063714558 2.30e-08 + 11 -153.7063714618 5.33e-09 + 12 -153.7063714618 1.66e-09 + 13 -153.7063714430 1.81e-09 + 14 -153.7063714602 1.13e-09 + 15 -153.7063714813 2.10e-09 + 16 -153.7063714598 1.41e-09 + 17 -153.7063714539 1.20e-09 + 18 -153.7063714586 1.18e-09 + 19 -153.7063714690 1.25e-09 + 20 -153.7063714523 9.27e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 204.92s wall 205.00s + = 2.018787150 + SCF energy in the final basis set = -153.7063714523 + Total energy in the final basis set = -153.7063714523 + + + ------------------------------------------------------------------------------ + + 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 -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B3u 9 B2u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B2u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B3u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -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 -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B3u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B2u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B3u 16 B2u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B2u 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B3u 32 B2u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B2u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + + 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 60 32 23 23 14 32 46 46 276 + - Beta 60 32 23 23 14 32 46 46 276 + ------------------------------------------------------------------------ + 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 55 31 22 22 14 31 43 43 261 + - 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 55 31 23 23 14 31 43 43 263 + - Frozen virtual 0 0 0 0 0 0 0 0 0 + ------------------------------------------------------------------------ + + Import integrals: CPU 0.00 s wall 0.00 s + + Import integrals: CPU 654.13 s wall 4379.13 s + + MP2 amplitudes: CPU 4.81 s wall 153.45 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 + ------------------------------------------------------------------------------ + -154.32342194 + 1 -154.32755805 4.14e-03 7.77e-01 Step took 29.58. + 2 -154.34409516 1.65e-02 9.22e-02 + 3 -154.34501292 9.18e-04 3.23e-02 + 4 -154.34674733 1.73e-03 1.11e-02 Switched to DIIS steps. + 5 -154.34718890 4.42e-04 7.89e-03 + 6 -154.34719368 4.78e-06 1.80e-03 + 7 -154.34719114 2.55e-06 4.79e-04 + 8 -154.34719138 2.39e-07 1.55e-04 + 9 -154.34719163 2.49e-07 4.15e-05 + ------------------------------------------------------------------------------ + -154.34719163 CCSD T converged. + +End of double precision + SCF energy = -153.70637145 + MP2 energy = -154.32342194 + CCSD correlation energy = -0.64082017 + CCSD total energy = -154.34719163 + + CCSD T1^2 = 0.0048 T2^2 = 0.2398 Leading amplitudes: + + Amplitude Orbitals with energies + -0.0256 1 (B1u) B -> 8 (B1u) B + -0.3848 0.5242 + -0.0232 1 (B1u) B -> 2 (B1u) B + -0.3848 0.1004 + 0.0200 1 (B1u) B -> 9 (B1u) B + -0.3848 0.5810 + 0.0154 1 (B1u) B -> 12 (B1u) B + -0.3848 1.0551 + + Amplitude Orbitals with energies + -0.0591 1 (B3g) A 1 (B1u) B -> 4 (B1u) A 1 (B3g) B + -0.2900 -0.3848 0.1844 0.0722 + 0.0591 1 (B3g) A 1 (B1u) B -> 1 (B3g) B 4 (B1u) A + -0.2900 -0.3848 0.0722 0.1844 + 0.0591 1 (B1u) B 1 (B3g) A -> 4 (B1u) A 1 (B3g) B + -0.3848 -0.2900 0.1844 0.0722 + -0.0591 1 (B1u) B 1 (B3g) A -> 1 (B3g) B 4 (B1u) A + -0.3848 -0.2900 0.0722 0.1844 + -0.0591 1 (B2g) A 1 (B1u) B -> 4 (B1u) A 1 (B2g) B + -0.2900 -0.3848 0.1844 0.0722 + 0.0591 1 (B2g) A 1 (B1u) B -> 1 (B2g) B 4 (B1u) A + -0.2900 -0.3848 0.0722 0.1844 + 0.0591 1 (B1u) B 1 (B2g) A -> 4 (B1u) A 1 (B2g) B + -0.3848 -0.2900 0.1844 0.0722 + -0.0591 1 (B1u) B 1 (B2g) A -> 1 (B2g) B 4 (B1u) A + -0.3848 -0.2900 0.0722 0.1844 + + Computing CCSD intermediates for later calculations in double precision + Finished. + + CCSD calculation: CPU 1383.29 s wall 33304.12 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 2.43e-01 3.3792 3.4445 + 1 0 6 1.30e-01 1.2678 1.4411 + 2 0 8 8.43e-03 -0.1777 0.1744 + 3 0 10 1.15e-03 -0.3195 0.0394 + 4 0 12 1.10e-04 -0.3287 0.0277 + 5 1 14 1.01e-05 -0.3300* 0.0248 + 6 2 15 3.99e-06 -0.3300* 0.0243* + + Davidson procedure converged + + EOMSF transition 1/Ag + Total energy = -154.35931742 a.u. Excitation energy = -0.3300 eV. + R1^2 = 0.9587 R2^2 = 0.0413 Res^2 = 6.38e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.5443 1 (B3g) A -> 1 (B3g) B + -0.5443 1 (B2g) A -> 1 (B2g) B + -0.3854 1 (B3g) A -> 2 (B3g) B + 0.3854 1 (B2g) A -> 2 (B2g) B + -0.1073 1 (B3g) A -> 4 (B3g) B + -0.1073 1 (B2g) A -> 4 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2900 + 15 Occ Alpha 1 (B3g) -0.2900 + 18 Vir Beta 1 (B2g) 0.0722 + 30 Vir Beta 2 (B2g) 0.1453 + 51 Vir Beta 4 (B2g) 0.4117 + 19 Vir Beta 1 (B3g) 0.0722 + 31 Vir Beta 2 (B3g) 0.1453 + 52 Vir Beta 4 (B3g) 0.4117 + + + EOMSF transition 2/Ag + Total energy = -154.34629950 a.u. Excitation energy = 0.0243 eV. + R1^2 = 0.9428 R2^2 = 0.0572 Res^2 = 1.61e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.5498 1 (B2g) A -> 1 (B2g) B + 0.5498 1 (B3g) A -> 1 (B3g) B + 0.3838 1 (B2g) A -> 2 (B2g) B + 0.3838 1 (B3g) A -> 2 (B3g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2900 + 15 Occ Alpha 1 (B3g) -0.2900 + 18 Vir Beta 1 (B2g) 0.0722 + 30 Vir Beta 2 (B2g) 0.1453 + 19 Vir Beta 1 (B3g) 0.0722 + 31 Vir Beta 2 (B3g) 0.1453 + + + 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 2.72e-01 5.4217 5.7699 + 1 0 6 1.54e-01 3.1812 3.3311 + 2 0 8 8.44e-03 1.6709 1.8453 + 3 0 10 1.26e-03 1.4655 1.7363 + 4 0 12 1.95e-04 1.4459 1.7314 + 5 0 14 2.24e-05 1.4390 1.7303 + 6 2 16 2.23e-06 1.4382* 1.7304* + + Davidson procedure converged + + EOMSF transition 1/B1g + Total energy = -154.29433702 a.u. Excitation energy = 1.4382 eV. + R1^2 = 0.9060 R2^2 = 0.0940 Res^2 = 3.23e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + 0.5585 1 (B2g) A -> 1 (B3g) B + 0.5585 1 (B3g) A -> 1 (B2g) B + 0.3577 1 (B2g) A -> 2 (B3g) B + -0.3577 1 (B3g) A -> 2 (B2g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2900 + 15 Occ Alpha 1 (B3g) -0.2900 + 18 Vir Beta 1 (B2g) 0.0722 + 30 Vir Beta 2 (B2g) 0.1453 + 19 Vir Beta 1 (B3g) 0.0722 + 31 Vir Beta 2 (B3g) 0.1453 + + + EOMSF transition 2/B1g + Total energy = -154.28360077 a.u. Excitation energy = 1.7304 eV. + R1^2 = 0.9370 R2^2 = 0.0630 Res^2 = 1.23e-06 + Conv-d = yes + + Amplitude Transitions between orbitals + -0.5729 1 (B3g) A -> 1 (B2g) B + 0.5729 1 (B2g) A -> 1 (B3g) B + 0.3575 1 (B3g) A -> 2 (B2g) B + 0.3575 1 (B2g) A -> 2 (B3g) B + + Summary of significant orbitals: + + Number Type Irrep Energy + 14 Occ Alpha 1 (B2g) -0.2900 + 15 Occ Alpha 1 (B3g) -0.2900 + 18 Vir Beta 1 (B2g) 0.0722 + 30 Vir Beta 2 (B2g) 0.1453 + 19 Vir Beta 1 (B3g) 0.0722 + 31 Vir Beta 2 (B3g) 0.1453 + + + EOMSF-CCSD calculation: CPU 1995.55 s wall 48909.45 s + + Total ccman2 time: CPU 4050.07 s wall 86773.11 s + + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-11.250 -11.249 -11.249 -11.248 -1.192 -0.897 -0.897 -0.717 + 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag + -0.707 -0.566 -0.553 -0.517 -0.517 -0.290 -0.290 + 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g + -- Virtual -- + 0.031 0.036 0.036 0.048 0.095 0.101 0.111 0.111 + 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B2u 5 B3u + 0.115 0.115 0.117 0.121 0.131 0.140 0.140 0.141 + 2 B2g 2 B3g 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag + 0.164 0.184 0.214 0.214 0.263 0.269 0.269 0.273 + 3 B1g 4 B1u 7 B2u 7 B3u 11 Ag 8 B3u 8 B2u 12 Ag + 0.280 0.300 0.308 0.332 0.332 0.337 0.337 0.339 + 5 B1u 4 B1g 13 Ag 3 B2g 3 B3g 9 B3u 9 B2u 14 Ag + 0.348 0.374 0.393 0.393 0.393 0.403 0.420 0.420 + 1 Au 5 B1g 4 B2g 4 B3g 15 Ag 6 B1u 10 B3u 10 B2u + 0.456 0.475 0.475 0.477 0.477 0.483 0.491 0.495 + 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 6 B1g 7 B1u 17 Ag + 0.510 0.516 0.516 0.545 0.551 0.557 0.571 0.587 + 8 B1u 13 B2u 13 B3u 7 B1g 2 Au 9 B1u 18 Ag 5 B2g + 0.587 0.598 0.656 0.690 0.690 0.701 0.723 0.725 + 5 B3g 19 Ag 8 B1g 14 B2u 14 B3u 20 Ag 9 B1g 21 Ag + 0.745 0.745 0.762 0.762 0.804 0.854 0.882 0.882 + 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u 16 B3u 16 B2u + 0.893 0.896 0.933 0.933 0.941 0.949 0.949 0.958 + 11 B1u 3 Au 7 B2g 7 B3g 23 Ag 17 B3u 17 B2u 10 B1g + 0.962 0.999 1.010 1.031 1.031 1.034 1.053 1.053 + 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u 18 B2u 18 B3u + 1.056 1.112 1.112 1.119 1.123 1.136 1.142 1.183 + 26 Ag 19 B3u 19 B2u 4 Au 12 B1g 27 Ag 13 B1u 20 B3u + 1.183 1.188 1.192 1.230 1.230 1.258 1.258 1.272 + 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g 10 B2g 21 B2u + 1.272 1.308 1.321 1.350 1.385 1.416 1.439 1.448 + 21 B3u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag 32 Ag 22 B2u + 1.448 1.449 1.522 1.522 1.523 1.541 1.588 1.620 + 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g 16 B1u 11 B2g + 1.620 1.671 1.702 1.727 1.727 1.729 1.786 1.810 + 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag 17 B1u 25 B2u + 1.810 1.842 1.848 1.848 1.857 1.896 1.947 1.976 + 25 B3u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u 34 Ag 13 B2g + 1.976 1.984 1.985 1.985 2.059 2.059 2.073 2.091 + 13 B3g 35 Ag 26 B3u 26 B2u 27 B2u 27 B3u 19 B1u 36 Ag + 2.108 2.199 2.199 2.215 2.273 2.273 2.352 2.380 + 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u 20 B1u 19 B1g + 2.400 2.409 2.409 2.607 2.619 2.620 2.762 2.870 + 8 Au 29 B2u 29 B3u 38 Ag 20 B1g 39 Ag 21 B1u 30 B2u + 2.870 2.902 2.968 3.131 3.133 3.138 3.138 3.201 + 30 B3u 40 Ag 41 Ag 22 B1u 42 Ag 15 B2g 15 B3g 21 B1g + 3.218 3.241 3.243 3.284 3.284 3.381 3.397 3.397 + 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g 32 B3u 32 B2u + 3.474 3.474 3.524 3.546 3.563 3.577 3.591 3.591 + 16 B2g 16 B3g 43 Ag 23 B1g 25 B1u 44 Ag 17 B2g 17 B3g + 3.598 3.621 3.621 3.723 3.753 3.753 3.815 3.815 + 10 Au 33 B2u 33 B3u 24 B1g 18 B3g 18 B2g 34 B3u 34 B2u + 3.836 3.869 3.915 3.927 3.935 3.935 3.935 3.960 + 45 Ag 46 Ag 47 Ag 26 B1u 11 Au 19 B2g 19 B3g 35 B3u + 3.960 4.030 4.030 4.058 4.107 4.142 4.191 4.192 + 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g 26 B1g 20 B3g + 4.192 4.257 4.257 4.293 4.293 4.311 4.368 4.377 + 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au 13 Au 27 B1u + 4.472 4.560 4.560 4.599 4.599 4.612 4.674 4.687 + 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag 28 B1u 27 B1g + 4.765 4.765 4.814 4.845 4.970 4.970 4.982 5.047 + 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g 28 B1g 30 B1u + 5.072 5.079 5.130 5.130 5.139 5.389 5.397 5.460 + 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag 55 Ag 29 B1g + 5.525 5.525 5.687 5.687 5.799 5.918 5.925 5.925 + 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g 43 B3u 43 B2u + 6.015 6.223 6.293 6.293 6.445 6.921 6.921 7.157 + 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u 45 B2u 32 B1g + 7.718 14.913 15.774 17.200 17.200 + 58 Ag 59 Ag 60 Ag 46 B2u 46 B3u + + Beta MOs, Unrestricted + -- Occupied -- +-11.239 -11.238 -11.238 -11.237 -1.145 -0.844 -0.844 -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 -- + 0.031 0.037 0.037 0.048 0.072 0.072 0.100 0.102 + 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g + 0.112 0.112 0.118 0.132 0.133 0.141 0.141 0.143 + 5 B3u 5 B2u 8 Ag 9 Ag 3 B1u 6 B3u 6 B2u 10 Ag + 0.145 0.145 0.165 0.217 0.217 0.268 0.276 0.276 + 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u + 0.277 0.286 0.290 0.301 0.312 0.339 0.339 0.341 + 12 Ag 4 B1u 5 B1u 4 B1g 13 Ag 9 B3u 9 B2u 3 B2g + 0.341 0.345 0.367 0.375 0.397 0.412 0.412 0.423 + 3 B3g 14 Ag 1 Au 5 B1g 15 Ag 4 B2g 4 B3g 10 B3u + 0.423 0.444 0.457 0.482 0.482 0.485 0.495 0.495 + 10 B2u 6 B1u 16 Ag 11 B3u 11 B2u 6 B1g 12 B3u 12 B2u + 0.509 0.514 0.523 0.523 0.524 0.551 0.553 0.577 + 17 Ag 7 B1u 13 B3u 13 B2u 8 B1u 7 B1g 2 Au 18 Ag + 0.581 0.604 0.604 0.607 0.660 0.692 0.692 0.702 + 9 B1u 5 B2g 5 B3g 19 Ag 8 B1g 14 B3u 14 B2u 20 Ag + 0.726 0.734 0.751 0.751 0.786 0.786 0.814 0.884 + 9 B1g 21 Ag 15 B3u 15 B2u 6 B2g 6 B3g 22 Ag 10 B1u + 0.889 0.889 0.907 0.940 0.940 0.941 0.950 0.951 + 16 B3u 16 B2u 11 B1u 7 B2g 7 B3g 3 Au 23 Ag 17 B3u + 0.951 0.962 0.984 1.003 1.020 1.046 1.046 1.055 + 17 B2u 10 B1g 24 Ag 25 Ag 11 B1g 8 B3g 8 B2g 12 B1u + 1.064 1.066 1.066 1.123 1.123 1.127 1.127 1.143 + 26 Ag 18 B3u 18 B2u 19 B3u 19 B2u 4 Au 12 B1g 27 Ag + 1.156 1.187 1.187 1.189 1.198 1.255 1.255 1.271 + 13 B1u 20 B3u 20 B2u 28 Ag 5 Au 9 B2g 9 B3g 10 B3g + 1.271 1.274 1.274 1.319 1.323 1.365 1.388 1.422 + 10 B2g 21 B3u 21 B2u 29 Ag 13 B1g 14 B1u 30 Ag 31 Ag + 1.448 1.455 1.455 1.463 1.529 1.529 1.533 1.548 + 32 Ag 22 B2u 22 B3u 15 B1u 23 B3u 23 B2u 6 Au 14 B1g + 1.602 1.653 1.653 1.673 1.721 1.738 1.738 1.739 + 16 B1u 11 B2g 11 B3g 15 B1g 7 Au 24 B3u 24 B2u 33 Ag + 1.806 1.819 1.819 1.846 1.860 1.860 1.865 1.920 + 17 B1u 25 B3u 25 B2u 16 B1g 12 B3g 12 B2g 17 B1g 18 B1u + 1.958 1.988 1.988 1.995 1.996 1.996 2.072 2.072 + 34 Ag 26 B3u 26 B2u 35 Ag 13 B2g 13 B3g 27 B3u 27 B2u + 2.081 2.099 2.117 2.212 2.212 2.225 2.278 2.278 + 19 B1u 36 Ag 37 Ag 14 B2g 14 B3g 18 B1g 28 B3u 28 B2u + 2.368 2.381 2.415 2.415 2.427 2.614 2.621 2.640 + 20 B1u 19 B1g 29 B2u 29 B3u 8 Au 38 Ag 20 B1g 39 Ag + 2.793 2.883 2.883 2.910 2.975 3.146 3.151 3.172 + 21 B1u 30 B2u 30 B3u 40 Ag 41 Ag 42 Ag 22 B1u 15 B2g + 3.172 3.217 3.236 3.266 3.274 3.289 3.289 3.390 + 15 B3g 21 B1g 23 B1u 9 Au 24 B1u 31 B3u 31 B2u 22 B1g + 3.413 3.413 3.494 3.494 3.530 3.549 3.583 3.585 + 32 B3u 32 B2u 16 B2g 16 B3g 43 Ag 23 B1g 44 Ag 25 B1u + 3.611 3.611 3.614 3.639 3.639 3.732 3.767 3.767 + 17 B2g 17 B3g 10 Au 33 B3u 33 B2u 24 B1g 18 B3g 18 B2g + 3.825 3.825 3.846 3.886 3.925 3.941 3.949 3.953 + 34 B3u 34 B2u 45 Ag 46 Ag 47 Ag 11 Au 26 B1u 19 B2g + 3.953 3.974 3.974 4.038 4.038 4.063 4.117 4.145 + 19 B3g 35 B3u 35 B2u 36 B3u 36 B2u 48 Ag 49 Ag 25 B1g + 4.208 4.211 4.211 4.259 4.259 4.296 4.296 4.320 + 26 B1g 20 B3g 20 B2g 37 B3u 37 B2u 38 B3u 38 B2u 12 Au + 4.390 4.394 4.484 4.563 4.563 4.608 4.608 4.618 + 13 Au 27 B1u 50 Ag 39 B3u 39 B2u 40 B3u 40 B2u 51 Ag + 4.689 4.695 4.779 4.779 4.820 4.847 4.972 4.972 + 27 B1g 28 B1u 21 B3g 21 B2g 52 Ag 29 B1u 22 B2g 22 B3g + 4.982 5.048 5.075 5.089 5.130 5.130 5.153 5.393 + 28 B1g 30 B1u 53 Ag 31 B1u 41 B2u 41 B3u 14 Au 54 Ag + 5.407 5.459 5.534 5.534 5.691 5.691 5.801 5.922 + 55 Ag 29 B1g 23 B2g 23 B3g 42 B3u 42 B2u 30 B1g 31 B1g + 5.927 5.927 6.017 6.233 6.298 6.298 6.448 6.923 + 43 B3u 43 B2u 56 Ag 32 B1u 44 B3u 44 B2u 57 Ag 45 B3u + 6.923 7.160 7.721 14.921 15.783 17.208 17.208 + 45 B2u 32 B1g 58 Ag 59 Ag 60 Ag 46 B3u 46 B2u + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 C -0.566984 0.558909 + 2 C -0.566976 0.558903 + 3 C -0.566976 0.558903 + 4 C -0.566984 0.558909 + 5 H 0.566982 -0.058907 + 6 H 0.566978 -0.058905 + 7 H 0.566982 -0.058907 + 8 H 0.566978 -0.058905 + -------------------------------------------------------- + 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 -21.7042 XY -0.0000 YY -21.7042 + XZ 0.0000 YZ 0.0000 ZZ -27.7380 + 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 -108.4122 XXXY 0.0000 XXYY -45.3815 + XYYY 0.0000 YYYY -108.4122 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -30.9184 XYZZ 0.0000 YYZZ -30.9184 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.9482 + ----------------------------------------------------------------- +Archival summary: +1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar3016:29:332021TueMar3016:29:332021\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=-153.706371\\@ + + Total job time: 86981.65s(wall), 4256.87s(cpu) + Tue Mar 30 16:29:33 2021 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log index c86feb5..442c1d5 100644 --- a/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log +++ b/D4h/spin-flip/EOM-SF-CC_2_3/AVDZ/CBD_eom_sf_cc2_3_avdz.log @@ -923,4 +923,8 @@ SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 Itr|ConvR|ResNormR|NVecs|Comments 0| 0 |1.8E-01 | 2 | 1| 0 |4.4E-02 | 4 | - 2| 0 |1.2E-02 | 6 | \ No newline at end of file + 2| 0 |1.2E-02 | 6 | + 3| 0 |3.0E-03 | 8 | + 4| 0 |5.4E-04 | 10 | + 5| 0 |1.5E-04 | 12 | + 6| 0 |3.7E-05 | 14 | \ No newline at end of file