Running Job 1 of 1 cbutadiene_square_sf_adc2_nopurecart.inp qchem cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s cbutadiene_square_sf_adc2_nopurecart.inp_41265.0 /mnt/beegfs/tmpdir/qchem41265/ 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 Wed Jan 6 12:11:47 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem41265// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-ADC2 $end $molecule 0 3 C C 1 cc C 2 cc 1 ccc C 3 cc 2 ccc 1 dihc H 1 hc 2 hcc 3 dihh H 2 hc 3 hcc 4 dihh H 3 hc 4 hcc 1 dihh H 4 hc 1 hcc 2 dihh cc 1.439000 ccc 90.000 ccc 90.000 dihc 0.000 hc 1.073000 hcc 135.000 dihh 180.000 $end $rem JOBTYPE = sp METHOD = ADC(2) BASIS = CC-PVTZ MEM_TOTAL = 4000 MEM_STATIC = 100 EE_TRIPLETS = 3 EE_SINGLETS = 3 N_FROZEN_CORE = 0 SF_STATES = 2 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0175266581 -0.0000000000 -0.0000000000 2 C -0.0000000000 1.0175266581 0.0000000000 3 C -1.0175266581 0.0000000000 0.0000000000 4 C -0.0000000000 -1.0175266581 -0.0000000000 5 H 2.0905266581 -0.0000000000 -0.0000000000 6 H -0.0000000000 2.0905266581 -0.0000000000 7 H -2.0905266581 -0.0000000000 0.0000000000 8 H 0.0000000000 -2.0905266581 -0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.49319151 hartrees There are 15 alpha and 13 beta electrons Requested basis set is cc-pVTZ There are 64 shells and 176 basis functions Total memory of 4000 MB is distributed as follows: MEM_STATIC is set to 100 MB QALLOC/CCMAN JOB total memory use is 3900 MB Warning: actual memory use might exceed 4000 MB Total QAlloc Memory Limit 4000 MB Mega-Array Size 98 MB MEM_STATIC part 100 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439000 C ( 3) 2.035053 1.439000 C ( 4) 1.439000 2.035053 1.439000 H ( 5) 1.073000 2.325008 3.108053 2.325008 H ( 6) 2.325008 1.073000 2.325008 3.108053 2.956451 H ( 7) 3.108053 2.325008 1.073000 2.325008 4.181053 2.956451 H ( 8) 2.325008 3.108053 2.325008 1.073000 2.956451 4.181053 H ( 7) H ( 8) 2.956451 A cutoff of 1.0D-11 yielded 2048 shell pairs There are 15640 function pairs ( 20278 Cartesian) Smallest overlap matrix eigenvalue = 6.63E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 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 An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.1905259408 4.01E-02 2 -153.6583569286 2.57E-03 3 -153.7007867928 6.51E-04 4 -153.7043757216 2.09E-04 5 -153.7046348638 2.68E-05 6 -153.7046717039 5.20E-06 7 -153.7046822611 1.88E-06 8 -153.7046867087 7.56E-07 9 -153.7046877462 1.24E-07 10 -153.7046877840 2.69E-08 11 -153.7046877865 7.09E-09 Convergence criterion met --------------------------------------- = 2.0173 SCF time: CPU 16.70 s wall 17.29 s SCF energy in the final basis set = -153.70468779 Total energy in the final basis set = -153.70468779 ================================================================================ | | | A D C M A N | | | ------------------------------------------------------------------------------ | | | Components: | | | | - libvmm - 1.3-trunk | | Authors: | | Evgeny Epifanovsky, Ilya Kaliman | | | | - libtensor - 2.5-trunk | | Authors: | | Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | | Ilya Kaliman | | | | - libwfa - 1.1-beta | | Authors: | | Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | | | | - libadc - 1.1-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | | | | - adcman - 2.6-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | | Matthias Schneider, Jan Wenzel, Andreas Dreuw | | | | Authors of earlier versions of ADCMAN: | | Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | | | ================================================================================ Alpha MOs, Unrestricted -- Occupied -- -11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u 14.230 40 Ag Beta MOs, Unrestricted -- Occupied -- -11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.688 -0.533 -0.505 -0.505 -0.382 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 12.447 12.447 14.241 30 B3u 30 B2u 40 Ag -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.7046877865 a.u. Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.566609, 91.566609, 20.344141] Total [a.u.]: 203.477359 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.6687938394 a.u. Total energy: -154.3734816259 a.u. Dip. moment [a.u.]: [ 0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.507751, 91.507751, 20.038253] Total [a.u.]: 203.053755 -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.878e-01 5.550e-01 0.1282 n n Guess. 1 4 0 8.324e-02 1.392e-01 0.0066 n n 2 6 0 2.415e-02 4.014e-02 -0.0008 n n 3 8 0 5.068e-03 9.055e-03 -0.0016 n n 4 10 0 8.439e-04 1.418e-03 -0.0016 n n 5 4 0 3.918e-04 7.050e-04 -0.0016 n n Subspace collapsed. 6 6 0 1.090e-04 1.975e-04 -0.0016 n n 7 8 0 3.595e-05 6.524e-05 -0.0016 n n 8 10 0 1.418e-05 2.620e-05 -0.0016 n n 9 4 0 5.983e-06 1.146e-05 -0.0016 n n Subspace collapsed. 10 6 0 2.422e-06 4.647e-06 -0.0016 n n 11 8 1 7.925e-07 1.532e-06 -0.0016 n y 12 10 2 2.031e-07 3.867e-07 -0.0016 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0016 a.u. (converged) State 1: excitation energy = 0.0081 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.228e-01 6.080e-01 0.2032 n n Guess. 1 4 0 5.293e-02 7.555e-02 0.0652 n n 2 6 0 2.759e-02 4.109e-02 0.0601 n n 3 8 0 3.933e-03 5.615e-03 0.0595 n n 4 10 0 7.847e-04 1.156e-03 0.0595 n n 5 4 0 1.723e-04 2.456e-04 0.0595 n n Subspace collapsed. 6 6 0 4.923e-05 7.242e-05 0.0595 n n 7 8 0 1.240e-05 2.019e-05 0.0595 n n 8 10 0 3.818e-06 6.455e-06 0.0595 n n 9 4 0 2.078e-06 3.554e-06 0.0595 n n Subspace collapsed. 10 6 1 8.424e-07 1.415e-06 0.0595 n y 11 8 2 1.820e-07 3.167e-07 0.0595 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0595 a.u. (converged) State 1: excitation energy = 0.0686 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. 1 4 0 6.428e-02 9.788e-02 0.2409 n n 2 6 0 2.484e-02 3.730e-02 0.2364 n n 3 8 0 1.212e-02 1.813e-02 0.2353 n n 4 10 0 4.276e-03 6.785e-03 0.2352 n n 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. 6 6 0 3.719e-03 7.235e-03 0.2351 n n 7 8 0 8.783e-03 1.751e-02 0.2351 n n 8 10 0 2.936e-02 5.872e-02 0.2351 n n 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. 10 6 0 1.119e-02 2.237e-02 0.2351 n n 11 8 0 4.946e-03 9.891e-03 0.2351 n n 12 10 0 3.064e-03 6.129e-03 0.2351 n n 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. 14 6 0 4.779e-03 9.558e-03 0.2351 n n 15 8 0 4.529e-03 9.058e-03 0.2351 n n 16 10 0 2.323e-03 4.646e-03 0.2351 n n 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. 18 6 0 8.376e-04 1.675e-03 0.2351 n n 19 8 1 3.264e-04 6.528e-04 0.2351 y n 20 10 1 2.547e-04 5.095e-04 0.2351 y n 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. 22 6 1 3.579e-04 7.158e-04 0.2351 y n 23 8 1 3.045e-04 6.090e-04 0.2351 y n 24 10 1 2.727e-04 5.454e-04 0.2351 y n 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. 26 6 1 9.380e-05 1.876e-04 0.2351 y n 27 8 1 3.270e-05 6.540e-05 0.2351 y n 28 10 1 3.546e-05 7.092e-05 0.2351 y n 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. 30 6 1 5.623e-05 1.125e-04 0.2351 y n 31 8 1 3.313e-05 6.626e-05 0.2351 y n 32 10 1 3.900e-05 7.801e-05 0.2351 y n 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. 34 6 1 1.398e-05 2.797e-05 0.2351 y n 35 8 1 4.449e-06 8.897e-06 0.2351 y n 36 10 1 5.539e-06 1.108e-05 0.2351 y n 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. 38 6 1 7.616e-06 1.523e-05 0.2351 y n 39 8 1 6.290e-06 1.258e-05 0.2351 y n 40 10 1 4.905e-06 9.810e-06 0.2351 y n 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. 42 6 1 1.358e-06 2.716e-06 0.2351 y n 43 8 1 6.338e-07 1.268e-06 0.2351 y n 44 10 1 5.368e-07 1.074e-06 0.2351 y n 45 3 2 2.858e-07 5.717e-07 0.2351 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2351 a.u. (converged) State 1: excitation energy = 0.2641 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.126e-01 4.427e-01 0.3492 n n Guess. 1 4 0 6.428e-02 9.788e-02 0.2409 n n 2 6 0 2.484e-02 3.730e-02 0.2364 n n 3 8 0 1.212e-02 1.813e-02 0.2353 n n 4 10 0 4.276e-03 6.785e-03 0.2352 n n 5 4 0 4.359e-03 7.324e-03 0.2351 n n Subspace collapsed. 6 6 0 3.719e-03 7.235e-03 0.2351 n n 7 8 0 8.783e-03 1.751e-02 0.2351 n n 8 10 0 2.936e-02 5.872e-02 0.2351 n n 9 4 0 1.628e-02 3.256e-02 0.2351 n n Subspace collapsed. 10 6 0 1.119e-02 2.237e-02 0.2351 n n 11 8 0 4.946e-03 9.891e-03 0.2351 n n 12 10 0 3.064e-03 6.129e-03 0.2351 n n 13 4 0 2.662e-03 5.325e-03 0.2351 n n Subspace collapsed. 14 6 0 4.779e-03 9.558e-03 0.2351 n n 15 8 0 4.529e-03 9.058e-03 0.2351 n n 16 10 0 2.323e-03 4.646e-03 0.2351 n n 17 4 0 1.413e-03 2.825e-03 0.2351 n n Subspace collapsed. 18 6 0 8.376e-04 1.675e-03 0.2351 n n 19 8 1 3.264e-04 6.528e-04 0.2351 y n 20 10 1 2.547e-04 5.095e-04 0.2351 y n 21 4 1 1.980e-04 3.959e-04 0.2351 y n Subspace collapsed. 22 6 1 3.579e-04 7.158e-04 0.2351 y n 23 8 1 3.045e-04 6.090e-04 0.2351 y n 24 10 1 2.727e-04 5.454e-04 0.2351 y n 25 4 1 1.162e-04 2.325e-04 0.2351 y n Subspace collapsed. 26 6 1 9.380e-05 1.876e-04 0.2351 y n 27 8 1 3.270e-05 6.540e-05 0.2351 y n 28 10 1 3.546e-05 7.092e-05 0.2351 y n 29 4 1 2.418e-05 4.837e-05 0.2351 y n Subspace collapsed. 30 6 1 5.623e-05 1.125e-04 0.2351 y n 31 8 1 3.313e-05 6.626e-05 0.2351 y n 32 10 1 3.900e-05 7.801e-05 0.2351 y n 33 4 1 1.426e-05 2.852e-05 0.2351 y n Subspace collapsed. 34 6 1 1.398e-05 2.797e-05 0.2351 y n 35 8 1 4.449e-06 8.897e-06 0.2351 y n 36 10 1 5.539e-06 1.108e-05 0.2351 y n 37 4 1 3.743e-06 7.485e-06 0.2351 y n Subspace collapsed. 38 6 1 7.616e-06 1.523e-05 0.2351 y n 39 8 1 6.290e-06 1.258e-05 0.2351 y n 40 10 1 4.905e-06 9.809e-06 0.2351 y n 41 4 1 2.002e-06 4.004e-06 0.2351 y n Subspace collapsed. 42 6 1 1.358e-06 2.716e-06 0.2351 y n 43 8 1 6.338e-07 1.268e-06 0.2351 y n 44 10 1 5.367e-07 1.073e-06 0.2351 y n 45 3 2 2.860e-07 5.720e-07 0.2351 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2351 a.u. (converged) State 1: excitation energy = 0.2641 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.186e-01 4.506e-01 0.3801 n n Guess. 1 4 0 1.207e-01 1.733e-01 0.2682 n n 2 6 0 3.089e-02 4.630e-02 0.2559 n n 3 8 0 2.236e-02 3.459e-02 0.2535 n n 4 10 0 1.183e-02 1.913e-02 0.2527 n n 5 4 0 1.192e-02 2.207e-02 0.2523 n n Subspace collapsed. 6 6 0 9.685e-03 1.885e-02 0.2518 n n 7 8 0 1.653e-02 3.251e-02 0.2510 n n 8 10 0 1.415e-02 2.800e-02 0.2485 n n 9 4 0 1.250e-02 2.438e-02 0.2478 n n Subspace collapsed. 10 6 0 7.233e-03 1.296e-02 0.2473 n n 11 8 0 6.922e-03 1.037e-02 0.2472 n n 12 10 0 9.986e-03 1.891e-02 0.2471 n n 13 4 0 7.168e-03 1.277e-02 0.2471 n n Subspace collapsed. 14 6 0 6.134e-03 8.986e-03 0.2470 n n 15 8 0 5.439e-03 8.015e-03 0.2469 n n 16 10 0 4.119e-03 6.028e-03 0.2468 n n 17 4 0 4.539e-03 8.019e-03 0.2468 n n Subspace collapsed. 18 6 0 5.152e-03 1.002e-02 0.2468 n n 19 8 0 6.921e-03 1.376e-02 0.2468 n n 20 10 0 1.026e-02 2.049e-02 0.2468 n n 21 4 0 7.134e-03 1.422e-02 0.2468 n n Subspace collapsed. 22 6 0 4.994e-03 9.891e-03 0.2468 n n 23 8 0 3.989e-03 7.894e-03 0.2468 n n 24 10 0 3.085e-03 6.051e-03 0.2468 n n 25 4 0 3.998e-03 7.971e-03 0.2468 n n Subspace collapsed. 26 6 0 4.893e-03 9.777e-03 0.2468 n n 27 8 0 5.970e-03 1.194e-02 0.2468 n n 28 10 0 7.674e-03 1.534e-02 0.2468 n n 29 4 0 5.284e-03 1.057e-02 0.2468 n n Subspace collapsed. 30 6 0 3.706e-03 7.408e-03 0.2468 n n 31 8 0 2.714e-03 5.425e-03 0.2468 n n 32 10 0 2.064e-03 4.119e-03 0.2468 n n 33 4 0 2.691e-03 5.380e-03 0.2468 n n Subspace collapsed. 34 6 0 3.308e-03 6.615e-03 0.2468 n n 35 8 0 3.696e-03 7.393e-03 0.2468 n n 36 10 0 4.430e-03 8.859e-03 0.2468 n n 37 4 0 3.048e-03 6.095e-03 0.2468 n n Subspace collapsed. 38 6 0 2.159e-03 4.318e-03 0.2468 n n 39 8 0 1.506e-03 3.012e-03 0.2468 n n 40 10 0 1.125e-03 2.250e-03 0.2468 n n 41 4 0 1.474e-03 2.949e-03 0.2468 n n Subspace collapsed. 42 6 0 1.828e-03 3.655e-03 0.2468 n n 43 8 0 1.965e-03 3.930e-03 0.2468 n n 44 10 0 2.295e-03 4.590e-03 0.2468 n n 45 4 0 1.580e-03 3.161e-03 0.2468 n n Subspace collapsed. 46 6 0 1.127e-03 2.254e-03 0.2468 n n 47 8 0 7.726e-04 1.545e-03 0.2468 n n 48 10 0 5.668e-04 1.134e-03 0.2468 n n 49 4 0 7.501e-04 1.500e-03 0.2468 n n Subspace collapsed. 50 6 0 9.344e-04 1.869e-03 0.2468 n n 51 8 0 9.915e-04 1.983e-03 0.2468 n n 52 10 0 1.148e-03 2.295e-03 0.2468 n n 53 4 0 7.906e-04 1.581e-03 0.2468 n n Subspace collapsed. 54 6 0 5.657e-04 1.131e-03 0.2468 n n 55 8 0 3.868e-04 7.737e-04 0.2468 n n 56 10 0 2.787e-04 5.574e-04 0.2468 n n 57 4 0 3.732e-04 7.464e-04 0.2468 n n Subspace collapsed. 58 6 1 4.654e-04 9.307e-04 0.2468 y n 59 8 1 4.919e-04 9.838e-04 0.2468 y n -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2468 a.u. (converged) State 1: excitation energy = 0.2492 a.u. (not converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.093e-01 4.379e-01 0.3584 n n Guess. 1 4 0 8.348e-02 1.237e-01 0.2525 n n 2 6 0 2.674e-02 3.957e-02 0.2463 n n 3 8 0 2.225e-02 3.289e-02 0.2443 n n 4 10 0 9.544e-03 1.368e-02 0.2438 n n 5 4 0 6.659e-03 1.028e-02 0.2437 n n Subspace collapsed. 6 6 0 5.246e-03 8.879e-03 0.2436 n n 7 8 0 3.949e-03 7.188e-03 0.2435 n n 8 10 0 7.398e-03 1.438e-02 0.2432 n n 9 4 0 7.209e-03 1.387e-02 0.2430 n n Subspace collapsed. 10 6 0 1.178e-02 1.902e-02 0.2427 n n 11 8 0 3.316e-02 6.353e-02 0.2399 n n 12 10 0 4.098e-02 6.426e-02 0.2353 n n 13 4 0 2.059e-02 2.975e-02 0.2335 n n Subspace collapsed. 14 6 0 2.068e-02 3.480e-02 0.2325 n n 15 8 0 1.381e-02 2.547e-02 0.2321 n n 16 10 0 1.305e-02 2.600e-02 0.2321 n n 17 4 0 1.144e-02 2.287e-02 0.2321 n n Subspace collapsed. 18 6 0 1.497e-02 2.994e-02 0.2321 n n 19 8 0 1.024e-02 2.048e-02 0.2321 n n 20 10 0 1.410e-02 2.820e-02 0.2321 n n 21 4 0 8.429e-03 1.686e-02 0.2321 n n Subspace collapsed. 22 6 0 8.298e-03 1.659e-02 0.2321 n n 23 8 0 5.311e-03 1.062e-02 0.2321 n n 24 10 0 4.056e-03 8.110e-03 0.2321 n n 25 4 0 4.461e-03 8.922e-03 0.2321 n n Subspace collapsed. 26 6 0 4.607e-03 9.213e-03 0.2321 n n 27 8 0 3.315e-03 6.629e-03 0.2321 n n 28 10 0 3.681e-03 7.360e-03 0.2321 n n 29 4 0 2.388e-03 4.775e-03 0.2320 n n Subspace collapsed. 30 6 0 2.120e-03 4.239e-03 0.2320 n n 31 8 0 1.404e-03 2.808e-03 0.2320 n n 32 10 0 1.005e-03 2.009e-03 0.2320 n n 33 4 0 1.158e-03 2.316e-03 0.2320 n n Subspace collapsed. 34 6 0 1.140e-03 2.279e-03 0.2320 n n 35 8 0 8.482e-04 1.696e-03 0.2320 n n 36 10 0 9.103e-04 1.820e-03 0.2320 n n 37 4 0 5.967e-04 1.193e-03 0.2320 n n Subspace collapsed. 38 6 0 5.199e-04 1.040e-03 0.2320 n n 39 8 0 3.493e-04 6.986e-04 0.2320 n n 40 10 0 2.470e-04 4.939e-04 0.2320 n n 41 4 0 2.871e-04 5.741e-04 0.2320 n n Subspace collapsed. 42 6 0 2.803e-04 5.605e-04 0.2320 n n 43 8 0 2.106e-04 4.212e-04 0.2320 n n 44 10 0 2.244e-04 4.487e-04 0.2320 n n 45 4 0 1.471e-04 2.942e-04 0.2320 n n Subspace collapsed. 46 6 0 1.280e-04 2.559e-04 0.2320 n n 47 8 0 8.620e-05 1.724e-04 0.2320 n n 48 10 0 6.085e-05 1.217e-04 0.2320 n n 49 4 0 7.073e-05 1.415e-04 0.2320 n n Subspace collapsed. 50 6 0 6.909e-05 1.382e-04 0.2320 n n 51 8 0 5.200e-05 1.040e-04 0.2320 n n 52 10 0 5.530e-05 1.106e-04 0.2320 n n 53 4 1 3.620e-05 7.240e-05 0.2320 n y Subspace collapsed. 54 6 1 3.156e-05 6.312e-05 0.2320 n y 55 8 1 2.123e-05 4.247e-05 0.2320 n y 56 10 1 1.501e-05 3.000e-05 0.2320 n y 57 4 1 1.741e-05 3.481e-05 0.2320 n y Subspace collapsed. 58 6 1 1.706e-05 3.411e-05 0.2320 n y 59 8 1 1.282e-05 2.563e-05 0.2320 n y -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2320 a.u. (not converged) State 1: excitation energy = 0.2321 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. 1 4 0 8.313e-02 1.321e-01 0.2153 n n 2 6 0 3.377e-02 5.215e-02 0.2070 n n 3 8 0 8.543e-03 1.427e-02 0.2059 n n 4 10 0 2.327e-03 3.928e-03 0.2059 n n 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. 6 6 0 4.516e-04 7.673e-04 0.2059 n n 7 8 0 2.147e-04 3.816e-04 0.2059 n n 8 10 0 9.646e-05 1.807e-04 0.2059 n n 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. 10 6 0 2.696e-05 5.165e-05 0.2059 n n 11 8 0 1.030e-05 2.015e-05 0.2059 n n 12 10 0 8.033e-06 1.594e-05 0.2059 n n 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. 14 6 1 1.652e-06 3.288e-06 0.2059 y n 15 8 1 8.887e-07 1.772e-06 0.2059 y n 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2059 a.u. (converged) State 1: excitation energy = 0.2872 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 4.045e-01 6.138e-01 0.3461 n n Guess. 1 4 0 8.313e-02 1.321e-01 0.2153 n n 2 6 0 3.377e-02 5.215e-02 0.2070 n n 3 8 0 8.543e-03 1.427e-02 0.2059 n n 4 10 0 2.327e-03 3.928e-03 0.2059 n n 5 4 0 8.361e-04 1.367e-03 0.2059 n n Subspace collapsed. 6 6 0 4.516e-04 7.673e-04 0.2059 n n 7 8 0 2.147e-04 3.816e-04 0.2059 n n 8 10 0 9.646e-05 1.807e-04 0.2059 n n 9 4 0 4.494e-05 8.666e-05 0.2059 n n Subspace collapsed. 10 6 0 2.696e-05 5.165e-05 0.2059 n n 11 8 0 1.030e-05 2.015e-05 0.2059 n n 12 10 0 8.033e-06 1.594e-05 0.2059 n n 13 4 1 2.255e-06 4.449e-06 0.2059 y n Subspace collapsed. 14 6 1 1.652e-06 3.288e-06 0.2059 y n 15 8 1 8.887e-07 1.772e-06 0.2059 y n 16 10 2 4.430e-07 8.845e-07 0.2059 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.2059 a.u. (converged) State 1: excitation energy = 0.2872 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 3.86692e-07 Total energy: -154.3751157645 a.u. Excitation energy: -0.044467 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9642, V2^2 = 0.0358 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B 0.6713 1 (B2g) A 1 (B2g) B 0.6713 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 1.24645e-07 Total energy: -154.3653443211 a.u. Excitation energy: 0.221427 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9562, V2^2 = 0.0438 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.6770 1 (B3g) A 1 (B3g) B -0.6770 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 3.16738e-07 Total energy: -154.3139607340 a.u. Excitation energy: 1.619646 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9240, V2^2 = 0.0760 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B 0.6710 1 (B3g) A 1 (B2g) B 0.6710 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 1.79291e-07 Total energy: -154.3048974889 a.u. Excitation energy: 1.866269 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9443, V2^2 = 0.0557 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.6788 1 (B2g) A 1 (B3g) B -0.6788 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 5.05486e-08 Total energy: -154.1675830297 a.u. Excitation energy: 5.602786 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9474, V2^2 = 0.0526 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 2 (B1u) B 0.7064 1 (B1u) A 1 (B2g) B -0.5967 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 6 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 5.05486e-08 Total energy: -154.1675830297 a.u. Excitation energy: 5.602786 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9474, V2^2 = 0.0526 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 2 (B1u) B 0.7064 1 (B1u) A 1 (B3g) B -0.5967 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 7 (B1u) [not converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 2.56346e-05 Total energy: -154.1415297639 a.u. Excitation energy: 6.311731 eV V1^2 = 0.9352, V2^2 = 0.0648 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B2g) B -0.6618 3 (B2u) A 1 (B3g) B 0.6618 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 8 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 3.22333e-07 Total energy: -154.1414166839 a.u. Excitation energy: 6.314808 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9406, V2^2 = 0.0594 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B3g) B 0.6679 3 (B3u) A 1 (B2g) B 0.6679 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 9 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 4.65259e-13 Total energy: -154.1383544585 a.u. Excitation energy: 6.398136 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9400, V2^2 = 0.0600 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 6 (Ag ) B 0.9075 1 (B3g) A 7 (Ag ) B -0.2582 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 10 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 4.65344e-13 Total energy: -154.1383544585 a.u. Excitation energy: 6.398136 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9400, V2^2 = 0.0600 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 6 (Ag ) B 0.9075 1 (B2g) A 7 (Ag ) B 0.2582 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 11 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 4.78237e-07 Total energy: -154.1267079532 a.u. Excitation energy: 6.715053 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9311, V2^2 = 0.0689 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B3u) A 1 (B3g) B -0.5248 3 (B2u) A 1 (B2g) B 0.5248 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 12 (Au) [not converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 9.83807e-04 Total energy: -154.1242376050 a.u. Excitation energy: 6.782275 eV V1^2 = 0.9255, V2^2 = 0.0745 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 3 (B2u) A 1 (B2g) B 0.6297 3 (B3u) A 1 (B3g) B 0.6297 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 13 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 5.71684e-07 Total energy: -154.1093668361 a.u. Excitation energy: 7.186929 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9341, V2^2 = 0.0659 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B3g) B 0.9261 1 (B1g) A 2 (B3g) B -0.1694 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 14 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 5.72011e-07 Total energy: -154.1093668361 a.u. Excitation energy: 7.186929 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9341, V2^2 = 0.0659 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1g) A 1 (B2g) B -0.9261 1 (B1g) A 2 (B2g) B -0.1694 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 15 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 8.84518e-07 Total energy: -154.0863160418 a.u. Excitation energy: 7.814173 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8992, V2^2 = 0.1008 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1u) A 1 (B3g) B -0.7254 1 (B3g) A 2 (B1u) B -0.5802 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 16 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 8.84518e-07 Total energy: -154.0863160418 a.u. Excitation energy: 7.814173 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8992, V2^2 = 0.1008 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B1u) A 1 (B2g) B -0.7254 1 (B2g) A 2 (B1u) B -0.5802 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 4539.59 s wall 35575.59 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.246 -11.246 -11.246 -11.245 -1.189 -0.895 -0.895 -0.715 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.705 -0.564 -0.550 -0.515 -0.515 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.164 0.170 0.176 0.176 0.181 0.298 0.298 0.357 6 Ag 2 B1u 4 B3u 4 B2u 7 Ag 5 B3u 5 B2u 8 Ag 0.379 0.408 0.427 0.481 0.481 0.490 0.491 0.491 2 B1g 3 B1u 3 B1g 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 0.559 0.572 0.609 0.616 0.616 0.635 0.648 0.648 10 Ag 4 B1u 11 Ag 7 B3u 7 B2u 12 Ag 8 B3u 8 B2u 0.721 0.728 0.760 0.872 0.872 0.892 0.892 0.962 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 3 B3g 13 Ag 1.066 1.108 1.111 1.170 1.170 1.173 1.198 1.198 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 4 B2g 4 B3g 1.204 1.256 1.327 1.327 1.375 1.384 1.425 1.425 7 B1u 16 Ag 11 B2u 11 B3u 6 B1g 7 B1g 12 B3u 12 B2u 1.459 1.523 1.523 1.533 1.608 1.608 1.673 1.816 2 Au 5 B2g 5 B3g 17 Ag 13 B3u 13 B2u 8 B1u 8 B1g 1.820 1.825 1.957 2.021 2.021 2.241 2.309 2.427 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 9 B1u 6 B2g 2.427 2.441 2.490 2.663 2.672 2.705 2.705 2.752 6 B3g 9 B1g 22 Ag 3 Au 10 B1u 15 B3u 15 B2u 11 B1u 2.804 2.820 2.851 2.851 2.925 2.935 2.935 3.034 10 B1g 12 B1u 16 B3u 16 B2u 23 Ag 7 B3g 7 B2g 17 B3u 3.034 3.115 3.117 3.211 3.278 3.285 3.285 3.316 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 18 B2u 8 B2g 3.316 3.322 3.336 3.353 3.353 3.374 3.390 3.390 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 9 B2g 9 B3g 3.451 3.461 3.477 3.477 3.486 3.486 3.584 3.586 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 27 Ag 28 Ag 3.638 3.805 3.832 3.832 3.880 3.898 3.898 3.921 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 22 B2u 11 B3g 3.921 3.942 3.959 3.970 4.077 4.163 4.200 4.200 11 B2g 30 Ag 15 B1u 14 B1g 7 Au 16 B1u 23 B3u 23 B2u 4.204 4.283 4.284 4.284 4.338 4.357 4.357 4.424 15 B1g 17 B1u 12 B2g 12 B3g 31 Ag 24 B3u 24 B2u 16 B1g 4.545 4.646 4.687 4.687 4.700 4.700 4.700 4.797 32 Ag 33 Ag 13 B3g 13 B2g 18 B1u 25 B2u 25 B3u 17 B1g 4.851 4.977 4.977 4.983 5.012 5.245 5.391 5.427 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 36 Ag 27 B3u 5.427 5.436 5.436 5.592 5.653 6.010 6.043 6.043 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 28 B2u 28 B3u 6.071 6.499 6.499 6.707 7.302 9.596 12.437 12.437 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 30 B3u 30 B2u 14.230 40 Ag Beta MOs, Unrestricted -- Occupied -- -11.236 -11.235 -11.235 -11.234 -1.142 -0.842 -0.842 -0.693 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.688 -0.533 -0.505 -0.505 -0.382 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.100 0.100 0.168 0.181 0.181 0.185 0.303 0.306 1 B2g 1 B3g 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 5 B3u 0.306 0.372 0.384 0.431 0.442 0.516 0.522 0.522 5 B2u 8 Ag 2 B1g 3 B1g 3 B1u 9 Ag 6 B3u 6 B2u 0.542 0.542 0.560 0.618 0.631 0.631 0.647 0.652 2 B2g 2 B3g 10 Ag 11 Ag 7 B3u 7 B2u 4 B1u 12 Ag 0.658 0.658 0.731 0.765 0.826 0.878 0.878 0.920 8 B3u 8 B2u 4 B1g 5 B1u 1 Au 9 B3u 9 B2u 3 B2g 0.920 0.979 1.086 1.111 1.119 1.178 1.178 1.186 3 B3g 13 Ag 14 Ag 5 B1g 15 Ag 10 B2u 10 B3u 6 B1u 1.220 1.233 1.233 1.281 1.334 1.334 1.379 1.386 7 B1u 4 B2g 4 B3g 16 Ag 11 B3u 11 B2u 6 B1g 7 B1g 1.443 1.443 1.484 1.542 1.548 1.548 1.618 1.618 12 B3u 12 B2u 2 Au 17 Ag 5 B2g 5 B3g 13 B3u 13 B2u 1.704 1.820 1.829 1.832 1.977 2.034 2.034 2.241 8 B1u 8 B1g 18 Ag 19 Ag 20 Ag 14 B2u 14 B3u 21 Ag 2.362 2.467 2.479 2.479 2.510 2.694 2.702 2.727 9 B1u 9 B1g 6 B2g 6 B3g 22 Ag 3 Au 10 B1u 15 B3u 2.727 2.770 2.814 2.853 2.853 2.861 2.933 2.961 15 B2u 11 B1u 10 B1g 16 B3u 16 B2u 12 B1u 23 Ag 7 B3g 2.961 3.045 3.045 3.117 3.120 3.247 3.284 3.304 7 B2g 17 B3u 17 B2u 24 Ag 11 B1g 25 Ag 12 B1g 18 B3u 3.304 3.339 3.339 3.346 3.355 3.367 3.367 3.392 18 B2u 8 B2g 8 B3g 13 B1u 26 Ag 19 B3u 19 B2u 4 Au 3.411 3.411 3.473 3.492 3.494 3.494 3.504 3.504 9 B2g 9 B3g 14 B1u 5 Au 20 B3u 20 B2u 10 B3g 10 B2g 3.587 3.589 3.660 3.809 3.838 3.838 3.884 3.899 27 Ag 28 Ag 13 B1g 6 Au 21 B3u 21 B2u 29 Ag 22 B3u 3.899 3.937 3.937 3.957 3.973 3.974 4.090 4.164 22 B2u 11 B3g 11 B2g 30 Ag 14 B1g 15 B1u 7 Au 16 B1u 4.201 4.201 4.205 4.288 4.288 4.296 4.342 4.365 23 B3u 23 B2u 15 B1g 12 B2g 12 B3g 17 B1u 31 Ag 24 B3u 4.365 4.424 4.552 4.662 4.701 4.701 4.704 4.704 24 B2u 16 B1g 32 Ag 33 Ag 25 B2u 25 B3u 13 B3g 13 B2g 4.714 4.799 4.855 4.985 4.985 5.000 5.023 5.248 18 B1u 17 B1g 34 Ag 26 B3u 26 B2u 8 Au 19 B1u 35 Ag 5.395 5.429 5.429 5.446 5.446 5.595 5.658 6.012 36 Ag 27 B3u 27 B2u 14 B2g 14 B3g 18 B1g 19 B1g 37 Ag 6.046 6.046 6.081 6.502 6.502 6.710 7.304 9.604 28 B2u 28 B3u 20 B1u 29 B3u 29 B2u 20 B1g 38 Ag 39 Ag 12.447 12.447 14.241 30 B3u 30 B2u 40 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.177395 0.542097 2 C -0.177395 0.542097 3 C -0.177395 0.542097 4 C -0.177395 0.542097 5 H 0.177395 -0.042097 6 H 0.177395 -0.042097 7 H 0.177395 -0.042097 8 H 0.177395 -0.042097 -------------------------------------------------------- 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 -21.5007 XY -0.0000 YY -21.5007 XZ 0.0000 YZ 0.0000 ZZ -27.3636 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 -106.5499 XXXY -0.0000 XXYY -44.7104 XYYY -0.0000 YYYY -106.5499 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -29.5932 XYZZ -0.0000 YYZZ -29.5932 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.8913 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\WedJan622:05:012021WedJan622:05:012021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.073\C,1,1.439,2,135\H,3,1.073,1,135,2,-0,0\C,3,1.439,1,90,2,-180,0\H,5,1.073,3,135,1,180,0\C,5,1.439,3,90,1,-0,0\H,7,1.073,5,135,3,180,0\\HF=-153.704688\\@ Total job time: 35594.42s(wall), 4557.48s(cpu) Wed Jan 6 22:05:01 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************