Running Job 1 of 1 AVDZ/CBD_eom_sf_cc2_3_avdz.inp qchem AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_eom_sf_cc2_3_avdz.inp_21675.0 /mnt/beegfs/tmpdir/qchem21675/ 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 Fri Mar 26 07:46:55 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem21675// 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-CC(2,3) $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-cc(2,3) 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 8.02s wall 8.00s = 2.017345498 SCF energy in the final basis set = -153.6710004055 Total energy in the final basis set = -153.6710004055 ****************************************************** * C C M A N * * * * Anna I. Krylov * * C. David Sherrill * * Steven R. Gwaltney * * Edward F. C. Byrd * * June 2000 * * * * AND * * * * Sergey V. Levchenko * * Lyudmila V. Slipchenko * * Tao Wang * * Ana-Maria C. Cristian * * * * November 2003 * * * * AND * * * * Piotr A. Pieniazek * * C. Melania Oana * * E. Epifanovsky * * * * October 2007 * * * * * ****************************************************** Testing symmetry... Orbitals in the original order: 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 Setting symmetry... Orbitals will be reordered. No MO reordering is requested The orbitals are ordered and numbered as follows: Alpha orbitals: Number Energy Type Symmetry ANLMAN number Total number: NA -11.255 FCORE Ag 1Ag 1 NA -11.255 FCORE B3u 1B3u 2 NA -11.255 FCORE B2u 1B2u 3 NA -11.254 FCORE Ag 2Ag 4 0 -1.195 AOCC Ag 3Ag 5 1 -0.718 AOCC Ag 4Ag 6 2 -0.708 AOCC Ag 5Ag 7 3 -0.554 AOCC B1g 1B1g 8 4 -0.289 AOCC B2g 1B2g 9 5 -0.289 AOCC B3g 1B3g 10 6 -0.565 AOCC B1u 1B1u 11 7 -0.899 AOCC B2u 2B2u 12 8 -0.518 AOCC B2u 3B2u 13 9 -0.899 AOCC B3u 2B3u 14 10 -0.518 AOCC B3u 3B3u 15 0 0.038 AVIRT Ag 6Ag 16 1 0.058 AVIRT Ag 7Ag 17 2 0.142 AVIRT Ag 8Ag 18 3 0.160 AVIRT Ag 9Ag 19 4 0.176 AVIRT Ag 10Ag 20 5 0.319 AVIRT Ag 11Ag 21 6 0.333 AVIRT Ag 12Ag 22 7 0.370 AVIRT Ag 13Ag 23 8 0.468 AVIRT Ag 14Ag 24 9 0.528 AVIRT Ag 15Ag 25 10 0.638 AVIRT Ag 16Ag 26 11 0.663 AVIRT Ag 17Ag 27 12 0.704 AVIRT Ag 18Ag 28 13 0.846 AVIRT Ag 19Ag 29 14 1.108 AVIRT Ag 20Ag 30 15 1.193 AVIRT Ag 21Ag 31 16 1.290 AVIRT Ag 22Ag 32 17 1.303 AVIRT Ag 23Ag 33 18 1.571 AVIRT Ag 24Ag 34 19 1.719 AVIRT Ag 25Ag 35 20 1.730 AVIRT Ag 26Ag 36 21 2.225 AVIRT Ag 27Ag 37 22 2.297 AVIRT Ag 28Ag 38 23 2.636 AVIRT Ag 29Ag 39 24 2.775 AVIRT Ag 30Ag 40 25 3.452 AVIRT Ag 31Ag 41 26 4.440 AVIRT Ag 32Ag 42 27 0.124 AVIRT B1g 2B1g 43 28 0.192 AVIRT B1g 3B1g 44 29 0.423 AVIRT B1g 4B1g 45 30 0.433 AVIRT B1g 5B1g 46 31 0.642 AVIRT B1g 6B1g 47 32 0.724 AVIRT B1g 7B1g 48 33 1.034 AVIRT B1g 8B1g 49 34 1.352 AVIRT B1g 9B1g 50 35 1.640 AVIRT B1g 10B1g 51 36 1.722 AVIRT B1g 11B1g 52 37 2.134 AVIRT B1g 12B1g 53 38 2.386 AVIRT B1g 13B1g 54 39 3.031 AVIRT B1g 14B1g 55 40 0.144 AVIRT B2g 2B2g 56 41 0.453 AVIRT B2g 3B2g 57 42 0.623 AVIRT B2g 4B2g 58 43 0.848 AVIRT B2g 5B2g 59 44 1.052 AVIRT B2g 6B2g 60 45 1.725 AVIRT B2g 7B2g 61 46 1.875 AVIRT B2g 8B2g 62 47 2.323 AVIRT B2g 9B2g 63 48 0.144 AVIRT B3g 2B3g 64 49 0.453 AVIRT B3g 3B3g 65 50 0.623 AVIRT B3g 4B3g 66 51 0.848 AVIRT B3g 5B3g 67 52 1.052 AVIRT B3g 6B3g 68 53 1.725 AVIRT B3g 7B3g 69 54 1.875 AVIRT B3g 8B3g 70 55 2.323 AVIRT B3g 9B3g 71 56 0.473 AVIRT Au 1Au 72 57 0.841 AVIRT Au 2Au 73 58 1.416 AVIRT Au 3Au 74 59 2.259 AVIRT Au 4Au 75 60 0.116 AVIRT B1u 2B1u 76 61 0.134 AVIRT B1u 3B1u 77 62 0.214 AVIRT B1u 4B1u 78 63 0.385 AVIRT B1u 5B1u 79 64 0.518 AVIRT B1u 6B1u 80 65 0.690 AVIRT B1u 7B1u 81 66 0.828 AVIRT B1u 8B1u 82 67 0.886 AVIRT B1u 9B1u 83 68 1.379 AVIRT B1u 10B1u 84 69 1.466 AVIRT B1u 11B1u 85 70 1.921 AVIRT B1u 12B1u 86 71 2.029 AVIRT B1u 13B1u 87 72 2.712 AVIRT B1u 14B1u 88 73 0.043 AVIRT B2u 4B2u 89 74 0.132 AVIRT B2u 5B2u 90 75 0.168 AVIRT B2u 6B2u 91 76 0.255 AVIRT B2u 7B2u 92 77 0.332 AVIRT B2u 8B2u 93 78 0.420 AVIRT B2u 9B2u 94 79 0.556 AVIRT B2u 10B2u 95 80 0.583 AVIRT B2u 11B2u 96 81 0.661 AVIRT B2u 12B2u 97 82 0.768 AVIRT B2u 13B2u 98 83 1.033 AVIRT B2u 14B2u 99 84 1.104 AVIRT B2u 15B2u 100 85 1.507 AVIRT B2u 16B2u 101 86 1.631 AVIRT B2u 17B2u 102 87 1.851 AVIRT B2u 18B2u 103 88 2.046 AVIRT B2u 19B2u 104 89 2.282 AVIRT B2u 20B2u 105 90 2.749 AVIRT B2u 21B2u 106 91 2.823 AVIRT B2u 22B2u 107 92 3.669 AVIRT B2u 23B2u 108 93 0.043 AVIRT B3u 4B3u 109 94 0.132 AVIRT B3u 5B3u 110 95 0.168 AVIRT B3u 6B3u 111 96 0.255 AVIRT B3u 7B3u 112 97 0.332 AVIRT B3u 8B3u 113 98 0.420 AVIRT B3u 9B3u 114 99 0.556 AVIRT B3u 10B3u 115 100 0.583 AVIRT B3u 11B3u 116 101 0.661 AVIRT B3u 12B3u 117 102 0.768 AVIRT B3u 13B3u 118 103 1.033 AVIRT B3u 14B3u 119 104 1.104 AVIRT B3u 15B3u 120 105 1.507 AVIRT B3u 16B3u 121 106 1.631 AVIRT B3u 17B3u 122 107 1.851 AVIRT B3u 18B3u 123 108 2.046 AVIRT B3u 19B3u 124 109 2.282 AVIRT B3u 20B3u 125 110 2.749 AVIRT B3u 21B3u 126 111 2.823 AVIRT B3u 22B3u 127 112 3.669 AVIRT B3u 23B3u 128 Beta orbitals: Number Energy Type Symmetry ANLMAN number Total number: NA -11.244 FCORE Ag 1Ag 1 NA -11.243 FCORE B3u 1B3u 2 NA -11.243 FCORE B2u 1B2u 3 NA -11.243 FCORE Ag 2Ag 4 0 -1.148 AOCC Ag 3Ag 5 1 -0.695 AOCC Ag 4Ag 6 2 -0.690 AOCC Ag 5Ag 7 3 -0.536 AOCC B1g 1B1g 8 4 -0.385 AOCC B1u 1B1u 9 5 -0.845 AOCC B2u 2B2u 10 6 -0.507 AOCC B2u 3B2u 11 7 -0.845 AOCC B3u 2B3u 12 8 -0.507 AOCC B3u 3B3u 13 0 0.038 AVIRT Ag 6Ag 14 1 0.058 AVIRT Ag 7Ag 15 2 0.145 AVIRT Ag 8Ag 16 3 0.162 AVIRT Ag 9Ag 17 4 0.180 AVIRT Ag 10Ag 18 5 0.325 AVIRT Ag 11Ag 19 6 0.336 AVIRT Ag 12Ag 20 7 0.383 AVIRT Ag 13Ag 21 8 0.481 AVIRT Ag 14Ag 22 9 0.533 AVIRT Ag 15Ag 23 10 0.640 AVIRT Ag 16Ag 24 11 0.694 AVIRT Ag 17Ag 25 12 0.709 AVIRT Ag 18Ag 26 13 0.854 AVIRT Ag 19Ag 27 14 1.131 AVIRT Ag 20Ag 28 15 1.205 AVIRT Ag 21Ag 29 16 1.294 AVIRT Ag 22Ag 30 17 1.308 AVIRT Ag 23Ag 31 18 1.584 AVIRT Ag 24Ag 32 19 1.731 AVIRT Ag 25Ag 33 20 1.740 AVIRT Ag 26Ag 34 21 2.252 AVIRT Ag 27Ag 35 22 2.317 AVIRT Ag 28Ag 36 23 2.639 AVIRT Ag 29Ag 37 24 2.777 AVIRT Ag 30Ag 38 25 3.463 AVIRT Ag 31Ag 39 26 4.449 AVIRT Ag 32Ag 40 27 0.125 AVIRT B1g 2B1g 41 28 0.192 AVIRT B1g 3B1g 42 29 0.424 AVIRT B1g 4B1g 43 30 0.436 AVIRT B1g 5B1g 44 31 0.650 AVIRT B1g 6B1g 45 32 0.727 AVIRT B1g 7B1g 46 33 1.039 AVIRT B1g 8B1g 47 34 1.368 AVIRT B1g 9B1g 48 35 1.643 AVIRT B1g 10B1g 49 36 1.731 AVIRT B1g 11B1g 50 37 2.134 AVIRT B1g 12B1g 51 38 2.391 AVIRT B1g 13B1g 52 39 3.036 AVIRT B1g 14B1g 53 40 0.075 AVIRT B2g 1B2g 54 41 0.180 AVIRT B2g 2B2g 55 42 0.465 AVIRT B2g 3B2g 56 43 0.651 AVIRT B2g 4B2g 57 44 0.875 AVIRT B2g 5B2g 58 45 1.094 AVIRT B2g 6B2g 59 46 1.755 AVIRT B2g 7B2g 60 47 1.907 AVIRT B2g 8B2g 61 48 2.343 AVIRT B2g 9B2g 62 49 0.075 AVIRT B3g 1B3g 63 50 0.180 AVIRT B3g 2B3g 64 51 0.465 AVIRT B3g 3B3g 65 52 0.651 AVIRT B3g 4B3g 66 53 0.875 AVIRT B3g 5B3g 67 54 1.094 AVIRT B3g 6B3g 68 55 1.755 AVIRT B3g 7B3g 69 56 1.907 AVIRT B3g 8B3g 70 57 2.343 AVIRT B3g 9B3g 71 58 0.509 AVIRT Au 1Au 72 59 0.848 AVIRT Au 2Au 73 60 1.467 AVIRT Au 3Au 74 61 2.296 AVIRT Au 4Au 75 62 0.124 AVIRT B1u 2B1u 76 63 0.159 AVIRT B1u 3B1u 77 64 0.333 AVIRT B1u 4B1u 78 65 0.397 AVIRT B1u 5B1u 79 66 0.553 AVIRT B1u 6B1u 80 67 0.707 AVIRT B1u 7B1u 81 68 0.882 AVIRT B1u 8B1u 82 69 0.927 AVIRT B1u 9B1u 83 70 1.404 AVIRT B1u 10B1u 84 71 1.493 AVIRT B1u 11B1u 85 72 1.942 AVIRT B1u 12B1u 86 73 2.041 AVIRT B1u 13B1u 87 74 2.734 AVIRT B1u 14B1u 88 75 0.044 AVIRT B2u 4B2u 89 76 0.134 AVIRT B2u 5B2u 90 77 0.169 AVIRT B2u 6B2u 91 78 0.261 AVIRT B2u 7B2u 92 79 0.346 AVIRT B2u 8B2u 93 80 0.424 AVIRT B2u 9B2u 94 81 0.566 AVIRT B2u 10B2u 95 82 0.598 AVIRT B2u 11B2u 96 83 0.675 AVIRT B2u 12B2u 97 84 0.775 AVIRT B2u 13B2u 98 85 1.039 AVIRT B2u 14B2u 99 86 1.111 AVIRT B2u 15B2u 100 87 1.512 AVIRT B2u 16B2u 101 88 1.647 AVIRT B2u 17B2u 102 89 1.876 AVIRT B2u 18B2u 103 90 2.051 AVIRT B2u 19B2u 104 91 2.287 AVIRT B2u 20B2u 105 92 2.754 AVIRT B2u 21B2u 106 93 2.836 AVIRT B2u 22B2u 107 94 3.681 AVIRT B2u 23B2u 108 95 0.044 AVIRT B3u 4B3u 109 96 0.134 AVIRT B3u 5B3u 110 97 0.169 AVIRT B3u 6B3u 111 98 0.261 AVIRT B3u 7B3u 112 99 0.346 AVIRT B3u 8B3u 113 100 0.424 AVIRT B3u 9B3u 114 101 0.566 AVIRT B3u 10B3u 115 102 0.598 AVIRT B3u 11B3u 116 103 0.675 AVIRT B3u 12B3u 117 104 0.775 AVIRT B3u 13B3u 118 105 1.039 AVIRT B3u 14B3u 119 106 1.111 AVIRT B3u 15B3u 120 107 1.512 AVIRT B3u 16B3u 121 108 1.647 AVIRT B3u 17B3u 122 109 1.876 AVIRT B3u 18B3u 123 110 2.051 AVIRT B3u 19B3u 124 111 2.287 AVIRT B3u 20B3u 125 112 2.754 AVIRT B3u 21B3u 126 113 2.836 AVIRT B3u 22B3u 127 114 3.681 AVIRT B3u 23B3u 128 EOM_SF_STATES = 2 2 0 0 0 0 0 0 blck_tnsr_buffsz = 4608 ccjobtype = sp ccman2 = 0 ccsd.dOV_threshold = 0 ccsd.diis_freq = 1 ccsd.diis_max_overlap = 1 ccsd.diis_min_overlap = 1e-11 ccsd.diis_size = 7 ccsd.diis_start = 3 ccsd.energy_convergence = 1e-08 ccsd.maxiter = 100 ccsd.restart = 0 ccsd.saveampl = 0 ccsd.scale_amp = 1 ccsd.solver = diis ccsd.t_convergence = 1e-08 ccsd.z_convergence = 1e-08 do_efp = 0 do_ri = 0 eom.convergence = 1e-06 eom.do_fake_ipea = 0 eom.dthreshold = 1e-06 eom.filter_ipea = 0 eom.maxiter = 30 eom.maxvectors = 60 eom.nguess_doubles = 0 eom.nguess_singles = 0 eom.preconv_doubles = 0 eom.preconv_sd = 0 eom.preconv_singles = 0 eom.use_exdiag = 0 eomcorr = sdt mgc.amodel = 0 mgc.canonize = 0 mgc.canonize_final = 0 mgc.canonize_freq = 50 mgc.dOV_threshold = 0 mgc.diis = 0 mgc.diis12_switch = 1e-05 mgc.diis_freq = 2 mgc.diis_max_overlap = 1 mgc.diis_min_overlap = 1e-11 mgc.diis_size = 7 mgc.diis_start = 2 mgc.do_ed_ccd = 0 mgc.do_qccd = 0 mgc.energy_convergence = 1e-08 mgc.hess_threshold = 0.01 mgc.iterate_ov = 0 mgc.maxiter = 100 mgc.maxtrank = 0 mgc.mgc_ampread = 0 mgc.mgc_amps = 2 mgc.mgc_ampscale = 0 mgc.mgc_cc_gvb_guess = 0 mgc.mgc_create_dm = 0 mgc.mgc_eom = 0 mgc.mgc_frzn_core = 0 mgc.mgc_gvb_n_pairs = 0 mgc.mgc_ip = 0 mgc.mgc_localinter = 0 mgc.mgc_localints = 1 mgc.mgc_oo_type = 0 mgc.mgc_ph = 0 mgc.mgc_renorm = 0 mgc.mgc_skip_ae = 0 mgc.mgc_write_ints = 0 mgc.nlpairs = 2 mgc.preconv_frozen = 0 mgc.preconv_t2z = 0 mgc.preconv_t2z_each = 0 mgc.reset_theta = 15 mgc.restart = 0 mgc.saveampl = 0 mgc.scale_amp = 1 mgc.solver = diis mgc.t_convergence = 1e-08 mgc.theta_convergence = 0.0001 mgc.theta_grad_convergence = 0.0001 mgc.theta_grad_threshold = 0.01 mgc.theta_stepsize = 1 mgc.turn_on_qccd = 0.01 mgc.z_convergence = 1e-08 ooccd.canonize_final = 0 ooccd.canonize_freq = 50 ooccd.dOV_threshold = 0 ooccd.diis = 0 ooccd.diis12_switch = 1e-05 ooccd.diis_freq = 2 ooccd.diis_max_overlap = 1 ooccd.diis_min_overlap = 1e-11 ooccd.diis_size = 7 ooccd.diis_start = 2 ooccd.do_ed_ccd = 0 ooccd.do_qccd = 0 ooccd.energy_convergence = 1e-08 ooccd.hess_threshold = 0.01 ooccd.iterate_ov = 0 ooccd.maxiter = 100 ooccd.preconv_frozen = 0 ooccd.preconv_t2z = 0 ooccd.preconv_t2z_each = 0 ooccd.reset_theta = 15 ooccd.restart = 0 ooccd.saveampl = 0 ooccd.scale_amp = 1 ooccd.solver = diis ooccd.t_convergence = 1e-08 ooccd.theta_convergence = 0.0001 ooccd.theta_grad_convergence = 0.0001 ooccd.theta_grad_threshold = 0.01 ooccd.theta_stepsize = 1 ooccd.turn_on_qccd = 0.01 ooccd.z_convergence = 1e-08 orbitals.canonize = 1 orbitals.do_fno = 0 orbitals.mp2_grad = 0 orbitals.mp2no_guess = 0 orbitals.reorthogonalize_mo = 0 orbitals.restart_no_scf = 0 orbitals.restricted_amplitudes = 1 orbitals.restricted_triples = 0 print_lvl = 1 pt_corr.incl_core_corr = 1 pt_corr.incl_virt_corr = 1 pt_corr.sd_corr_only = 0 refcorr = ccsd solvent_model.cc_solvent = 0 svd.analyze_t2 = 0 svd.d1_d2_diag = 0 svd.energy_decomp = 0 svd.svd_algorithm = 1 svd.svd_decompose_geminals = 0 svd.svd_first_geminal = 0 svd.svd_incl_singles = 1 svd.svd_n_values = 1 svd.svd_plot_geminals = 0 svd.t2_lowrank = 0 test_mode = 0 threads = 1 tmp_maxbuffsz = 200 unrestricted = 1 MOLECULAR PARAMETERS: ORB SYMM INFO: POINT GROUP=D2h NIRREPS = 8 MOL ORB=128 IRREPS = Ag B1g B2g B3g Au B1u B2u B3u ORBSPI = 32 14 9 9 4 14 23 23 DOCC = 3 1 0 0 0 1 2 2 SOCC = 0 0 1 1 0 0 0 0 FDOCC = 2 0 0 0 0 0 1 1 RDOCC = 0 0 0 0 0 0 0 0 AAOCC = 3 1 1 1 0 1 2 2 BAOCC = 3 1 0 0 0 1 2 2 AAVIRT = 27 13 8 8 4 13 20 20 BAVIRT = 27 13 9 9 4 13 20 20 RUOCC = 0 0 0 0 0 0 0 0 FUOCC = 0 0 0 0 0 0 0 0 IRREP MULT TABLE: 0 1 2 3 4 5 6 7 1 0 3 2 5 4 7 6 2 3 0 1 6 7 4 5 3 2 1 0 7 6 5 4 4 5 6 7 0 1 2 3 5 4 7 6 1 0 3 2 6 7 4 5 2 3 0 1 7 6 5 4 3 2 1 0 ORBSYM ALPHA= Ag B3u B2u Ag Ag Ag Ag B1g B2g B3g B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g Au Au Au Au B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u ORBSYM BETA = Ag B3u B2u Ag Ag Ag Ag B1g B1u B2u B2u B3u B3u Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag Ag B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B1g B2g B2g B2g B2g B2g B2g B2g B2g B2g B3g B3g B3g B3g B3g B3g B3g B3g B3g Au Au Au Au B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B1u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B2u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u B3u BASIS ORBS = 128 MOL ORBS = 128 NAUXBASIS = 0 FROZEN OCC = 4 FROZEN VIR = 0 CORR ORBS = 124 CORR SP ORBS = 248 NUM ALP ELEC = 15 NUM BET ELEC = 13 NUM ALP EXPL = 11 NUM BET EXPL = 9 NUM SO OCC = 20 NUM SO VIR = 228 NUM RESTR DOCC= 0 NUM RESTR DVIRT= 0 ORBS PER BLCK = 16 RESTRICTED_REF = 0 BLOCKING PARAMETERS: NUM ROCC BLOCKS = 0 NUM AOCC BLOCKS= 7 NUM AVIRT BLOCKS= 11 NUM RVIRT BLOCKS= 0 ORBITALS/BLOCK = 3 1 1 1 1 2 2 3 1 1 2 2 0 0 14 13 13 8 8 4 13 10 10 10 10 14 13 13 9 9 4 13 10 10 10 10 BIRREP = Ag B1g B2g B3g B1u B2u B3u Ag B1g B1u B2u B3u Ag Ag Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u Ag Ag B1g B2g B3g Au B1u B2u B2u B3u B3u EHF = -153.671000403 EMP2 = -154.187009334 Beginning CC iterations Itr|Var|D|Energy |Delta_E|Delta_t|Comments 1| CC|-| -154.201801064|1.5E-02|1.4E-01| 2| CC|-| -154.215829891|1.4E-02|5.3E-02| 3| CC|-| -154.217845065|2.0E-03|2.3E-02| 4| CC|+| -154.219670082|1.8E-03|9.5E-03| 5| CC|+| -154.220084306|4.1E-04|2.7E-03| 6| CC|+| -154.220095144|1.1E-05|7.1E-04| 7| CC|+| -154.220091402|3.7E-06|2.4E-04| 8| CC|+| -154.220092093|6.9E-07|6.5E-05| 9| CC|+| -154.220092363|2.7E-07|2.5E-05| 10| CC|+| -154.220092508|1.5E-07|9.5E-06| 11| CC|+| -154.220092564|5.6E-08|2.3E-06| 12| CC|+| -154.220092573|9.2E-09|8.5E-07| 13| CC|+| -154.220092567|6.2E-09|3.4E-07| 14| CC|+| -154.220092562|4.6E-09|1.3E-07| 15| CC|+| -154.220092560|2.6E-09|5.3E-08| 16| CC|+| -154.220092559|1.2E-09|2.0E-08| 17| CC|+| -154.220092558|3.6E-10|6.6E-09| CC calculation converged, 17 iterations Largest T amplitudes Largest singles amplitudes: Value i -> a 0.0343 4( B1u ) B -> 68( B1u ) B -0.0237 4( B1u ) B -> 62( B1u ) B 0.0109 5( B3g ) A -> 52( B3g ) A 0.0109 4( B2g ) A -> 44( B2g ) A 0.0093 2( Ag ) B -> 11( Ag ) B Largest doubles amplitudes: Value i j -> a b -0.0591 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 49( B3g ) B 0.0591 4( B2g ) A, 4( B1u ) B -> 62( B1u ) A, 40( B2g ) B 0.0541 5( B3g ) A, 4( B1u ) B -> 61( B1u ) A, 49( B3g ) B -0.0541 4( B2g ) A, 4( B1u ) B -> 61( B1u ) A, 40( B2g ) B 0.0439 5( B3g ) A, 4( B1u ) B -> 62( B1u ) A, 50( B3g ) B EHF = -153.671000403 EMP2 = -154.187009334 Correlation Energy = -0.549092155 CCSD Total Energy = -154.220092558 CCSD or (V)OO-CCD job: CPU 97.48 s wall 286.61 s DOING EOM-SF-CC(2,3) CALCULATIONS Doubles diagonal is not filtered. Singles guess formation using Slater determinants: State 1: 5 ->162 ( 0.4466) State 2: 4 ->153 ( 0.4466) 2 singly-excited guess vectors generated SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF Ag IRREP PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 Itr|ConvR|ResNormR|NVecs|Comments 0| 0 |1.7E-01 | 2 | 1| 0 |3.9E-02 | 4 | 2| 0 |9.5E-03 | 6 | 3| 0 |1.9E-03 | 8 | 4| 0 |3.4E-04 | 10 | 5| 0 |9.7E-05 | 12 | 6| 0 |2.4E-05 | 14 | 7| 0 |4.8E-06 | 16 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 4.26E-07; ||Res||=3.59E-06 8| 1 |8.9E-07 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 1.44E-07; ||Res||=1.16E-06 9| 2 |4.3E-07 | 19 |Collapse current subspace DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS Excitation energies, hartree 0 0 -0.015716 1 -0.010394 2 lowest LOWSPIN roots of symmetry Ag : Root 1 Conv-d yes Tot Ene= -154.235808062 hartree (Ex Ene -0.4276 eV), U0^2=0.000000, U1^2=0.938815, U2^2=0.056496 ||Res||=2.3E-07 Right U1: Value i -> a -0.5807 5( B3g ) A -> 49( B3g ) B 0.5807 4( B2g ) A -> 40( B2g ) B 0.3354 5( B3g ) A -> 50( B3g ) B 0.3354 4( B2g ) A -> 41( B2g ) B Root 2 Conv-d yes Tot Ene= -154.230486901 hartree (Ex Ene -0.2828 eV), U0^2=0.000000, U1^2=0.921664, U2^2=0.074389 ||Res||=6.3E-07 Right U1: Value i -> a -0.5832 5( B3g ) A -> 49( B3g ) B -0.5832 4( B2g ) A -> 40( B2g ) B 0.3325 5( B3g ) A -> 50( B3g ) B -0.3325 4( B2g ) A -> 41( B2g ) B Singles guess formation using Slater determinants: State 1: 5 ->153 ( 0.4466) State 2: 4 ->162 ( 0.4466) 2 singly-excited guess vectors generated SOLVE EOM-CC(2,3) EQUATIONS FOR RIGHT VECTORS of LOWSPIN STATES OF B1g IRREP PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 SKIP PRECONDITIONING FIRST 0 ITERATIONS INCORE_AMPL=0 PARAMETERS FOR NS-DAVIDSON DIAGONALIZATION PROCEDURE: NROOTS = 2 MAX VECTORS = 60 MAXITER = 30 CONVERGENCE =1.0E-06 THRESHOLD =1.0E-06 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 | 3| 0 |3.0E-03 | 8 | 4| 0 |5.4E-04 | 10 | 5| 0 |1.5E-04 | 12 | 6| 0 |3.7E-05 | 14 | 7| 0 |9.5E-06 | 16 | 8| 0 |2.2E-06 | 18 |NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 0 is too small: 2.42E-07; ||Res||=1.99E-06 NSDavidsonRight::CalcCorrectionVec(): Warning! Scaled norm for root 1 is too small: 3.23E-07; ||Res||=2.46E-06 9| 2 |5.1E-07 | 20 |Collapse current subspace DAVIDSON ITERATIONS CONVERGED, 9 ITERATIONS Excitation energies, hartree 0 0 0.036816 1 0.052748 2 lowest LOWSPIN roots of symmetry B1g : Root 1 Conv-d yes Tot Ene= -154.183276769 hartree (Ex Ene 1.0018 eV), U0^2=0.000000, U1^2=0.853833, U2^2=0.136488 ||Res||=3.9E-07 Right U1: Value i -> a 0.5775 5( B3g ) A -> 40( B2g ) B -0.5775 4( B2g ) A -> 49( B3g ) B 0.2966 5( B3g ) A -> 41( B2g ) B 0.2966 4( B2g ) A -> 50( B3g ) B Root 2 Conv-d yes Tot Ene= -154.167345000 hartree (Ex Ene 1.4353 eV), U0^2=0.000000, U1^2=0.913217, U2^2=0.081196 ||Res||=6.3E-07 Right U1: Value i -> a 0.6030 5( B3g ) A -> 40( B2g ) B 0.6030 4( B2g ) A -> 49( B3g ) B 0.2958 5( B3g ) A -> 41( B2g ) B -0.2958 4( B2g ) A -> 50( B3g ) B EOM(2,3) CPU 68982.20 s wall 466848.22 s CCMAN JOB: ALL CPU 69080.33 s wall 467135.51 s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.718 -0.708 -0.554 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g -0.289 -0.289 -0.565 -0.899 -0.518 -0.899 -0.518 1 B2g 1 B3g 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u -- Virtual -- 0.038 0.058 0.142 0.160 0.176 0.319 0.333 0.370 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag 0.468 0.528 0.638 0.663 0.704 0.846 1.108 1.193 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag 1.290 1.303 1.571 1.719 1.730 2.225 2.297 2.636 22 Ag 23 Ag 24 Ag 25 Ag 26 Ag 27 Ag 28 Ag 29 Ag 2.775 3.452 4.440 0.124 0.192 0.423 0.433 0.642 30 Ag 31 Ag 32 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 0.724 1.034 1.352 1.640 1.722 2.134 2.386 3.031 7 B1g 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 0.144 0.453 0.623 0.848 1.052 1.725 1.875 2.323 2 B2g 3 B2g 4 B2g 5 B2g 6 B2g 7 B2g 8 B2g 9 B2g 0.144 0.453 0.623 0.848 1.052 1.725 1.875 2.323 2 B3g 3 B3g 4 B3g 5 B3g 6 B3g 7 B3g 8 B3g 9 B3g 0.473 0.841 1.416 2.259 0.116 0.134 0.214 0.385 1 Au 2 Au 3 Au 4 Au 2 B1u 3 B1u 4 B1u 5 B1u 0.518 0.690 0.828 0.886 1.379 1.466 1.921 2.029 6 B1u 7 B1u 8 B1u 9 B1u 10 B1u 11 B1u 12 B1u 13 B1u 2.712 0.043 0.132 0.168 0.255 0.332 0.420 0.556 14 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 9 B2u 10 B2u 0.583 0.661 0.768 1.033 1.104 1.507 1.631 1.851 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 16 B2u 17 B2u 18 B2u 2.046 2.282 2.749 2.823 3.669 0.043 0.132 0.168 19 B2u 20 B2u 21 B2u 22 B2u 23 B2u 4 B3u 5 B3u 6 B3u 0.255 0.332 0.420 0.556 0.583 0.661 0.768 1.033 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 13 B3u 14 B3u 1.104 1.507 1.631 1.851 2.046 2.282 2.749 2.823 15 B3u 16 B3u 17 B3u 18 B3u 19 B3u 20 B3u 21 B3u 22 B3u 3.669 23 B3u Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.695 -0.690 -0.536 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 4 Ag 5 Ag 1 B1g -0.385 -0.845 -0.507 -0.845 -0.507 1 B1u 2 B2u 3 B2u 2 B3u 3 B3u -- Virtual -- 0.038 0.058 0.145 0.162 0.180 0.325 0.336 0.383 6 Ag 7 Ag 8 Ag 9 Ag 10 Ag 11 Ag 12 Ag 13 Ag 0.481 0.533 0.640 0.694 0.709 0.854 1.131 1.205 14 Ag 15 Ag 16 Ag 17 Ag 18 Ag 19 Ag 20 Ag 21 Ag 1.294 1.308 1.584 1.731 1.740 2.252 2.317 2.639 22 Ag 23 Ag 24 Ag 25 Ag 26 Ag 27 Ag 28 Ag 29 Ag 2.777 3.463 4.449 0.125 0.192 0.424 0.436 0.650 30 Ag 31 Ag 32 Ag 2 B1g 3 B1g 4 B1g 5 B1g 6 B1g 0.727 1.039 1.368 1.643 1.731 2.134 2.391 3.036 7 B1g 8 B1g 9 B1g 10 B1g 11 B1g 12 B1g 13 B1g 14 B1g 0.075 0.180 0.465 0.651 0.875 1.094 1.755 1.907 1 B2g 2 B2g 3 B2g 4 B2g 5 B2g 6 B2g 7 B2g 8 B2g 2.343 0.075 0.180 0.465 0.651 0.875 1.094 1.755 9 B2g 1 B3g 2 B3g 3 B3g 4 B3g 5 B3g 6 B3g 7 B3g 1.907 2.343 0.509 0.848 1.467 2.296 0.124 0.159 8 B3g 9 B3g 1 Au 2 Au 3 Au 4 Au 2 B1u 3 B1u 0.333 0.397 0.553 0.707 0.882 0.927 1.404 1.493 4 B1u 5 B1u 6 B1u 7 B1u 8 B1u 9 B1u 10 B1u 11 B1u 1.942 2.041 2.734 0.044 0.134 0.169 0.261 0.346 12 B1u 13 B1u 14 B1u 4 B2u 5 B2u 6 B2u 7 B2u 8 B2u 0.424 0.566 0.598 0.675 0.775 1.039 1.111 1.512 9 B2u 10 B2u 11 B2u 12 B2u 13 B2u 14 B2u 15 B2u 16 B2u 1.647 1.876 2.051 2.287 2.754 2.836 3.681 0.044 17 B2u 18 B2u 19 B2u 20 B2u 21 B2u 22 B2u 23 B2u 4 B3u 0.134 0.169 0.261 0.346 0.424 0.566 0.598 0.675 5 B3u 6 B3u 7 B3u 8 B3u 9 B3u 10 B3u 11 B3u 12 B3u 0.775 1.039 1.111 1.512 1.647 1.876 2.051 2.287 13 B3u 14 B3u 15 B3u 16 B3u 17 B3u 18 B3u 19 B3u 20 B3u 2.754 2.836 3.681 21 B3u 22 B3u 23 B3u -------------------------------------------------------------- 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\WedMar3118:32:402021WedMar3118:32:402021\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: 467144.32s(wall), 69088.56s(cpu) Wed Mar 31 18:32:40 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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