You are running Q-Chem version: 5.2.1 QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same! unset QCLOCALSCR ... # # job setting # local host: lcpq-curie.ups-tlse.fr current dir: /mnt/beegfs/emonino/Be input file: be_adc3.inp output file: nprocs : 0 nthreads : 1 # # qchem installation setting # QC: /share/apps/common/q-chem/5.2.1 QCAUX: /share/apps/common/q-chem/5.2.1/qcaux QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s PARALLEL: -DSERIAL QCMPI: seq # # qchem directory setting # qcrun: qchem47917 QCSCRATCH: /mnt/beegfs/tmpdir QCLOCALSCR: QCTMPDIR: /mnt/beegfs/tmpdir QCFILEPREF: /mnt/beegfs/tmpdir/qchem47917 QCSAVEDIR: workdirs: /mnt/beegfs/tmpdir/qchem47917 workdir0: /mnt/beegfs/tmpdir/qchem47917 partmpdirs = # # parallel setting # invalid QCMPI (seq) option QCRSH: ssh QCMPI: seq QCMPIRUN: QCMACHINEFILE: /share/apps/common/q-chem/5.2.1/bin/mpi/machines # # env setting # exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE Running Job 1 of 1 be_adc3.inp qchem be_adc3.inp_47917.0 /mnt/beegfs/tmpdir/qchem47917/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc3.inp_47917.0 /mnt/beegfs/tmpdir/qchem47917/ 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 Tue Nov 3 11:51:56 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem47917// 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: 6 NElect 4 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-ADC(3) $end $molecule 0 3 Be 0 0 0 $end $rem JOBTYPE = sp METHOD = ADC(3) BASIS = 6-31G PURECART = 2222 MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = 10 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 Be 0.0000000000 0.0000000000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 0.00000000 hartrees There are 3 alpha and 1 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 6-31G There are 3 shells and 9 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 A cutoff of 1.0D-11 yielded 6 shell pairs There are 57 function pairs Smallest overlap matrix eigenvalue = 1.29E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 4.000000 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 -14.5667639970 7.25E-09 2 -14.4885006378 1.29E-02 3 -14.4885006372 1.29E-02 4 -14.4885006356 1.29E-02 5 -14.4885006371 1.29E-02 6 -14.4885006366 1.29E-02 7 -14.4885006346 1.29E-02 8 -14.4885006347 1.29E-02 9 -14.4885006367 1.29E-02 10 -14.4885006395 1.29E-02 11 -14.4885006498 1.29E-02 12 -14.5037310348 5.15E-03 13 -14.5065309846 4.84E-04 14 -14.5065501507 7.24E-05 15 -14.5065505425 3.88E-06 16 -14.5065505427 1.18E-06 17 -14.5065505427 1.43E-06 18 -14.5065505427 1.65E-07 19 -14.5065505427 5.42E-09 Convergence criterion met --------------------------------------- = 2.0000 SCF time: CPU 0.05 s wall 0.17 s SCF energy in the final basis set = -14.50655054 Total energy in the final basis set = -14.50655054 ================================================================================ | | | 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 -- -4.747 -0.389 -0.237 1 Ag 2 Ag 1 B2u -- Virtual -- 0.048 0.048 0.394 0.410 0.435 0.435 1 B1u 1 B3u 2 B2u 3 Ag 2 B1u 2 B3u Beta MOs, Unrestricted -- Occupied -- -4.709 1 Ag -- Virtual -- 0.033 0.127 0.127 0.160 0.479 0.479 0.492 0.512 2 Ag 1 B1u 1 B3u 1 B2u 2 B1u 2 B3u 3 Ag 2 B2u -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -14.5065505427 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 4.380829, 7.988336, 4.380829] Total [a.u.]: 16.749994 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.0013253714 a.u. Total energy: -14.5078759141 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 4.384164, 7.993936, 4.384164] Total [a.u.]: 16.762265 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(3) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.0003131302 a.u. Total energy: -14.5081890442 a.u. -------------------------------------------------------------------------------- Less singles guess vectors found than requested: 6 (found), 10 (requested). Adjusting number of doubles guess vectors to 4. Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.130e-02 3.269e-01 0.0001 n n n n n n n n Guess. 1 20 0 3.487e-02 3.434e-01 -0.0002 n n n n n n n n 2 30 0 4.137e-03 4.111e-02 -0.0002 n n n n n n n n 3 33 10 3.235e-10 3.206e-09 -0.0002 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0002 a.u. (converged) State 1: excitation energy = 0.1364 a.u. (converged) State 2: excitation energy = 0.3689 a.u. (converged) State 3: excitation energy = 0.3734 a.u. (converged) State 4: excitation energy = 0.5415 a.u. (converged) State 5: excitation energy = 0.6352 a.u. (converged) State 6: excitation energy = 0.8474 a.u. (converged) State 7: excitation energy = 0.9517 a.u. (converged) State 8: excitation energy = 4.1850 a.u. (converged) State 9: excitation energy = 4.2418 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 2 (found), 10 (requested). Adjusting number of doubles guess vectors to 8. Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.128e-02 2.921e-01 -0.0005 n n n n n n n n Guess. 1 20 0 1.429e-02 1.288e-01 -0.0006 n n n n n n n n 2 30 0 1.924e-03 1.791e-02 -0.0006 n n n n n n n n 3 32 10 1.160e-15 6.849e-15 -0.0006 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0006 a.u. (converged) State 1: excitation energy = 0.1360 a.u. (converged) State 2: excitation energy = 0.3688 a.u. (converged) State 3: excitation energy = 0.3734 a.u. (converged) State 4: excitation energy = 0.5410 a.u. (converged) State 5: excitation energy = 0.6349 a.u. (converged) State 6: excitation energy = 0.8474 a.u. (converged) State 7: excitation energy = 0.9518 a.u. (converged) State 8: excitation energy = 4.2005 a.u. (converged) State 9: excitation energy = 4.2376 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 0 (found), 10 (requested). Adjusting number of doubles guess vectors to 10. Starting Davidson for excited states of irrep B2g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 6.306e-02 4.060e-01 4.5417 n n n n n n n n Guess. 1 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 2 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 3 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 4 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 5 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 6 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 7 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 8 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 9 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 10 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 11 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 12 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 13 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 14 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 15 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 16 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 17 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 18 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 19 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 20 17 1 2.215e-02 2.084e-01 0.0000 y n n n n n n n 21 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 22 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 23 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 24 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 25 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 26 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 27 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 28 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 29 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 30 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 31 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 32 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 33 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 34 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 35 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 36 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 37 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 38 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 39 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 40 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 41 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 42 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 43 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 44 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 45 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 46 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 47 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 48 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 49 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 50 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 51 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 52 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 53 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 54 23 7 1.611e-02 1.022e-01 -0.0000 y y y y y y y n 55 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y 56 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y 57 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y 58 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y 59 25 9 1.055e-02 1.055e-01 -0.0000 y y y y y y y y -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0000 a.u. (converged) State 1: excitation energy = -0.0000 a.u. (converged) State 2: excitation energy = -0.0000 a.u. (converged) State 3: excitation energy = 0.0000 a.u. (converged) State 4: excitation energy = 0.0000 a.u. (converged) State 5: excitation energy = 0.0000 a.u. (converged) State 6: excitation energy = 0.0000 a.u. (converged) State 7: excitation energy = 0.0000 a.u. (converged) State 8: excitation energy = 0.0000 a.u. (converged) State 9: excitation energy = 4.5372 a.u. (not converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 2 (found), 10 (requested). Adjusting number of doubles guess vectors to 8. Starting Davidson for excited states of irrep B3g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.128e-02 2.921e-01 -0.0005 n n n n n n n n Guess. 1 20 0 1.429e-02 1.288e-01 -0.0006 n n n n n n n n 2 30 0 1.924e-03 1.791e-02 -0.0006 n n n n n n n n 3 32 10 1.161e-15 6.813e-15 -0.0006 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0006 a.u. (converged) State 1: excitation energy = 0.1360 a.u. (converged) State 2: excitation energy = 0.3688 a.u. (converged) State 3: excitation energy = 0.3734 a.u. (converged) State 4: excitation energy = 0.5410 a.u. (converged) State 5: excitation energy = 0.6349 a.u. (converged) State 6: excitation energy = 0.8474 a.u. (converged) State 7: excitation energy = 0.9518 a.u. (converged) State 8: excitation energy = 4.2005 a.u. (converged) State 9: excitation energy = 4.2376 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 0 (found), 10 (requested). Adjusting number of doubles guess vectors to 10. Starting Davidson for excited states of irrep Au ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 3.947e-02 2.747e-01 0.1759 n n n n n n n n Guess. 1 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 2 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 3 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 4 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 5 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 6 20 9 1.281e-07 1.119e-06 0.1757 y y y y y y y y 7 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 8 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 9 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 10 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 11 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 12 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 13 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 14 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 15 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 16 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 17 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 18 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 19 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 20 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 21 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 22 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 23 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 24 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 25 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 26 21 1 6.764e-04 6.258e-03 0.0000 y n n n n n n n 27 31 10 9.292e-16 5.462e-15 -0.0000 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0000 a.u. (converged) State 1: excitation energy = -0.0000 a.u. (converged) State 2: excitation energy = -0.0000 a.u. (converged) State 3: excitation energy = -0.0000 a.u. (converged) State 4: excitation energy = 0.0000 a.u. (converged) State 5: excitation energy = 0.0000 a.u. (converged) State 6: excitation energy = 0.0000 a.u. (converged) State 7: excitation energy = 0.0000 a.u. (converged) State 8: excitation energy = 0.0000 a.u. (converged) State 9: excitation energy = 0.0000 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 4 (found), 10 (requested). Adjusting number of doubles guess vectors to 6. Starting Davidson for excited states of irrep B1u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.550e-02 3.378e-01 0.1765 n n n n n n n n Guess. 1 20 0 2.374e-02 1.950e-01 0.1760 n n n n n n n n 2 30 0 1.621e-02 1.585e-01 0.1760 n n n n n n n n 3 34 10 1.072e-15 4.892e-15 0.1760 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1760 a.u. (converged) State 1: excitation energy = 0.2111 a.u. (converged) State 2: excitation energy = 0.4679 a.u. (converged) State 3: excitation energy = 0.4805 a.u. (converged) State 4: excitation energy = 0.5515 a.u. (converged) State 5: excitation energy = 0.5951 a.u. (converged) State 6: excitation energy = 0.8523 a.u. (converged) State 7: excitation energy = 0.8849 a.u. (converged) State 8: excitation energy = 4.2410 a.u. (converged) State 9: excitation energy = 4.3283 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 6 (found), 10 (requested). Adjusting number of doubles guess vectors to 4. Starting Davidson for excited states of irrep B2u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 5.306e-02 3.373e-01 -0.0941 n n n n n n n n Guess. 1 20 0 1.799e-02 1.254e-01 -0.1054 n n n n n n n n 2 30 0 3.616e-02 3.616e-01 -0.1054 n n n n n n n n 3 40 0 9.666e-04 7.464e-03 -0.1054 n n n n n n n n 4 46 10 8.556e-14 4.482e-13 -0.1054 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.1054 a.u. (converged) State 1: excitation energy = 0.2107 a.u. (converged) State 2: excitation energy = 0.2113 a.u. (converged) State 3: excitation energy = 0.2966 a.u. (converged) State 4: excitation energy = 0.3494 a.u. (converged) State 5: excitation energy = 0.4016 a.u. (converged) State 6: excitation energy = 0.4803 a.u. (converged) State 7: excitation energy = 0.4806 a.u. (converged) State 8: excitation energy = 0.5252 a.u. (converged) State 9: excitation energy = 0.5950 a.u. (converged) ------------------------------------------------------------ Less singles guess vectors found than requested: 4 (found), 10 (requested). Adjusting number of doubles guess vectors to 6. Starting Davidson for excited states of irrep B3u ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 10 0 4.550e-02 3.378e-01 0.1765 n n n n n n n n Guess. 1 20 0 2.374e-02 1.950e-01 0.1760 n n n n n n n n 2 30 0 1.621e-02 1.585e-01 0.1760 n n n n n n n n 3 34 10 1.324e-15 9.193e-15 0.1760 y y y y y y y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.1760 a.u. (converged) State 1: excitation energy = 0.2111 a.u. (converged) State 2: excitation energy = 0.4679 a.u. (converged) State 3: excitation energy = 0.4805 a.u. (converged) State 4: excitation energy = 0.5515 a.u. (converged) State 5: excitation energy = 0.5951 a.u. (converged) State 6: excitation energy = 0.8523 a.u. (converged) State 7: excitation energy = 0.8849 a.u. (converged) State 8: excitation energy = 4.2410 a.u. (converged) State 9: excitation energy = 4.3283 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 5.51942e-14 Total energy: -14.6136121100 a.u. Excitation energy: -2.868708 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 = 0.9324, V2^2 = 0.0676 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (Ag ) B -0.9353 2 (Ag ) A 1 (B2u) B -0.1650 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3u R^2 = 2.26272e-15 Total energy: -14.5088296275 a.u. Excitation energy: -0.017431 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 = 0.4962, V2^2 = 0.5038 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B3u) B 0.6777 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.3427 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1u R^2 = 2.88075e-15 Total energy: -14.5088296261 a.u. Excitation energy: -0.017431 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 = 0.4962, V2^2 = 0.5038 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B1u) B 0.6777 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.3427 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2u R^2 = 2.14439e-14 Total energy: -14.5083784149 a.u. Excitation energy: -0.005153 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 = 0.9987, V2^2 = 0.0013 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (Ag ) B 0.6948 1 (B2u) A 1 (B2u) B 0.6747 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 5 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) Au R^2 = 3.75310e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 6 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B2g R^2 = 2.29243e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 7 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Au R^2 = 4.03959e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 8 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2g R^2 = 3.13237e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 9 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B2g R^2 = 2.04545e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 10 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Au R^2 = 4.50877e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 11 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B2g R^2 = 3.04820e-15 Total energy: -14.5081890442 a.u. Excitation energy: -0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 12 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B2g R^2 = 2.68251e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 13 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B2g R^2 = 2.07063e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 14 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) Au R^2 = 3.36553e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 15 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B2g R^2 = 5.46198e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 16 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) Au R^2 = 2.28655e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 17 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B2g R^2 = 1.93695e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 18 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B2g R^2 = 2.22708e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 19 (Au) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B2g R^2 = 2.78638e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 20 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) Au R^2 = 2.26365e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 21 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) Au R^2 = 4.09780e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 22 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) Au R^2 = 4.97970e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 23 (B2g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) Au R^2 = 4.70332e-15 Total energy: -14.5081890442 a.u. Excitation energy: 0.000000 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 = 0.0000, V2^2 = 0.0000 ---------------------------------------------------------------------------- Excited state 24 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3u R^2 = 2.37461e-15 Total energy: -14.3722370734 a.u. Excitation energy: 3.699441 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 = 0.4997, V2^2 = 0.5003 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B3u) B 0.7008 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.3443 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 25 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1u R^2 = 2.99413e-15 Total energy: -14.3722370716 a.u. Excitation energy: 3.699441 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 = 0.4997, V2^2 = 0.5003 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B1u) B 0.7008 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.3443 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 26 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B2u R^2 = 1.95765e-13 Total energy: -14.3718280946 a.u. Excitation energy: 3.710570 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 = 0.9829, V2^2 = 0.0171 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (B2u) B 0.6961 2 (Ag ) A 2 (Ag ) B -0.6856 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 27 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 2.45137e-15 Total energy: -14.3321672751 a.u. Excitation energy: 4.789796 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 = 0.4854, V2^2 = 0.5146 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B3u) B 0.6722 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3364 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 28 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B3g R^2 = 3.18105e-15 Total energy: -14.3321672736 a.u. Excitation energy: 4.789796 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 = 0.4854, V2^2 = 0.5146 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B1u) B -0.6722 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3364 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 29 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 4.78988e-14 Total energy: -14.2975003432 a.u. Excitation energy: 5.733131 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3364 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3364 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 30 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 2.29954e-15 Total energy: -14.2970425336 a.u. Excitation energy: 5.745589 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 = 0.5085, V2^2 = 0.4915 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B3u) B -0.6913 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3297 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 31 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B3g R^2 = 2.30216e-15 Total energy: -14.2970425321 a.u. Excitation energy: 5.745589 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 = 0.5085, V2^2 = 0.4915 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B1u) B 0.6913 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3297 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 32 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) Ag R^2 = 1.47718e-13 Total energy: -14.2968986645 a.u. Excitation energy: 5.749504 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 = 0.6573, V2^2 = 0.3427 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) B -0.7806 2 (Ag ) A 2 (B2u) B -0.2189 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 33 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) Ag R^2 = 2.32613e-13 Total energy: -14.2116251493 a.u. Excitation energy: 8.069914 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 = 0.3892, V2^2 = 0.6108 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) B -0.5328 1 (B2u) A 2 (Ag ) B 0.2996 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 34 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) Ag R^2 = 2.05536e-13 Total energy: -14.1587452171 a.u. Excitation energy: 9.508850 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 = 0.4431, V2^2 = 0.5569 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 3 (Ag ) B -0.6364 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3236 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 35 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B3u R^2 = 3.22630e-15 Total energy: -14.1393896017 a.u. Excitation energy: 10.035543 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 = 0.3203, V2^2 = 0.6797 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B3u) B -0.5619 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3476 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 36 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B1u R^2 = 2.95588e-15 Total energy: -14.1393895999 a.u. Excitation energy: 10.035543 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 = 0.3203, V2^2 = 0.6797 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B1u) B -0.5619 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3476 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 37 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B2u R^2 = 2.12964e-13 Total energy: -14.1393139163 a.u. Excitation energy: 10.037603 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 = 0.4175, V2^2 = 0.5825 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B2u) B 0.5535 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3433 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 38 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B2u R^2 = 6.93323e-13 Total energy: -14.1347828323 a.u. Excitation energy: 10.160900 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 = 0.5882, V2^2 = 0.4118 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B2u) B -0.7330 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3141 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 39 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B3u R^2 = 3.83053e-15 Total energy: -14.1347666546 a.u. Excitation energy: 10.161340 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 = 0.5773, V2^2 = 0.4227 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B3u) B 0.7333 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3109 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 40 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B1u R^2 = 3.56621e-15 Total energy: -14.1347666524 a.u. Excitation energy: 10.161340 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 = 0.5773, V2^2 = 0.4227 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B1u) B 0.7333 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3109 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 41 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) Ag R^2 = 4.04358e-13 Total energy: -14.1065618692 a.u. Excitation energy: 10.928831 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 = 0.4405, V2^2 = 0.5595 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 3 (Ag ) B 0.6273 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3058 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 42 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B1g R^2 = 3.54731e-15 Total energy: -14.0402467819 a.u. Excitation energy: 12.733357 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 = 0.2384, V2^2 = 0.7616 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B3u) B 0.4697 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.2531 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 43 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) B3g R^2 = 3.13842e-15 Total energy: -14.0402467801 a.u. Excitation energy: 12.733357 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 = 0.2384, V2^2 = 0.7616 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B1u) B -0.4697 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B 0.2531 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 44 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) Ag R^2 = 1.84171e-13 Total energy: -14.0279023149 a.u. Excitation energy: 13.069267 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.2488 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.2488 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 45 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B1g R^2 = 3.20319e-15 Total energy: -14.0276935265 a.u. Excitation energy: 13.074948 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 = 0.2576, V2^2 = 0.7424 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B3u) B 0.4884 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2465 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 46 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 4 (-) B3g R^2 = 2.63165e-15 Total energy: -14.0276935247 a.u. Excitation energy: 13.074948 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 = 0.2576, V2^2 = 0.7424 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B1u) B -0.4884 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2465 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 47 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) Ag R^2 = 2.74021e-13 Total energy: -14.0276289093 a.u. Excitation energy: 13.076706 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 = 0.3299, V2^2 = 0.6701 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B2u) B -0.5483 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B 0.2757 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 48 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) Ag R^2 = 4.48228e-13 Total energy: -13.9830136392 a.u. Excitation energy: 14.290750 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 = 0.2161, V2^2 = 0.7839 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B2u) B -0.3602 1 (B2u) A 3 (Ag ) B 0.2670 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 49 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B3u R^2 = 2.32488e-15 Total energy: -13.9672144488 a.u. Excitation energy: 14.720667 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 = 0.0006, V2^2 = 0.9994 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.3414 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B -0.3371 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 50 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B1u R^2 = 2.08094e-15 Total energy: -13.9672144474 a.u. Excitation energy: 14.720667 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 = 0.0006, V2^2 = 0.9994 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.3414 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.3371 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 51 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B2u R^2 = 8.41339e-13 Total energy: -13.9667090286 a.u. Excitation energy: 14.734421 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 = 0.4974, V2^2 = 0.5026 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 3 (Ag ) B 0.6931 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B -0.3356 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 52 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B1g R^2 = 3.89197e-15 Total energy: -13.9566604927 a.u. Excitation energy: 15.007855 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 = 0.2499, V2^2 = 0.7501 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B3u) B -0.4833 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2411 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 53 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 5 (-) B3g R^2 = 3.74439e-15 Total energy: -13.9566604908 a.u. Excitation energy: 15.007855 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 = 0.2499, V2^2 = 0.7501 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B1u) B 0.4833 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2411 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 54 (B2u) [converged] ---------------------------------------------------------------------------- Term symbol: 11 (-) Ag R^2 = 3.67501e-13 Total energy: -13.9132388137 a.u. Excitation energy: 16.189419 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.2327 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B1u) B -0.2327 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 55 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B1g R^2 = 3.11806e-15 Total energy: -13.9130502856 a.u. Excitation energy: 16.194549 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 = 0.2530, V2^2 = 0.7470 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B3u) B 0.4901 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B 0.2462 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 56 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B3g R^2 = 2.86647e-15 Total energy: -13.9130502837 a.u. Excitation energy: 16.194549 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 = 0.2530, V2^2 = 0.7470 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 2 (B1u) B -0.4901 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.2462 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 57 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B3u R^2 = 2.07310e-15 Total energy: -13.8732725941 a.u. Excitation energy: 17.276955 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 = 0.0998, V2^2 = 0.9002 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B3u) B -0.3130 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.3079 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 58 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B1u R^2 = 2.83416e-15 Total energy: -13.8732725925 a.u. Excitation energy: 17.276955 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 = 0.0998, V2^2 = 0.9002 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 2 (B1u) B -0.3130 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B 0.3079 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 59 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 6 (-) B2u R^2 = 1.35322e-12 Total energy: -13.8729776189 a.u. Excitation energy: 17.284982 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 = 0.5043, V2^2 = 0.4957 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 3 (Ag ) B -0.6320 1 (B2u) A 2 (B2u) B 0.3115 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 60 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B3u R^2 = 2.53082e-15 Total energy: -13.6607883516 a.u. Excitation energy: 23.058946 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 = 0.0007, V2^2 = 0.9993 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3402 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.3373 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 61 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B1u R^2 = 3.36569e-15 Total energy: -13.6607883493 a.u. Excitation energy: 23.058946 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 = 0.0007, V2^2 = 0.9993 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3402 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B 0.3373 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 62 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B2u R^2 = 5.31554e-13 Total energy: -13.6607849087 a.u. Excitation energy: 23.059039 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 = 0.0017, V2^2 = 0.9983 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.3467 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3345 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 63 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B1g R^2 = 2.88689e-15 Total energy: -13.6558771823 a.u. Excitation energy: 23.192585 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 = 0.0021, V2^2 = 0.9979 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3414 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.3354 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 64 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 7 (-) B3g R^2 = 2.70957e-15 Total energy: -13.6558771801 a.u. Excitation energy: 23.192585 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 = 0.0021, V2^2 = 0.9979 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3414 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.3354 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 65 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B1g R^2 = 1.93338e-15 Total energy: -13.6232552125 a.u. Excitation energy: 24.080274 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 = 0.0048, V2^2 = 0.9952 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B 0.3423 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B 0.3395 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 66 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B3g R^2 = 2.41860e-15 Total energy: -13.6232552104 a.u. Excitation energy: 24.080274 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 = 0.0048, V2^2 = 0.9952 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.3423 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B -0.3395 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 67 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B2u R^2 = 1.63816e-12 Total energy: -13.5564685549 a.u. Excitation energy: 25.897632 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 = 0.0090, V2^2 = 0.9910 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B -0.3486 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B -0.3369 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 68 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B3u R^2 = 2.29312e-15 Total energy: -13.5563932654 a.u. Excitation energy: 25.899680 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 = 0.0050, V2^2 = 0.9950 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B -0.3446 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B -0.3394 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 69 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 8 (-) B1u R^2 = 2.47318e-15 Total energy: -13.5563932631 a.u. Excitation energy: 25.899680 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 = 0.0050, V2^2 = 0.9950 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.3446 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.3394 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 70 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B2u R^2 = 4.36416e-10 Total energy: -10.3231922728 a.u. Excitation energy: 113.879554 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 = 0.7663, V2^2 = 0.2337 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) B -0.8250 1 (Ag ) A 3 (Ag ) B -0.2926 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 71 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B3u R^2 = 5.52005e-15 Total energy: -10.3077067582 a.u. Excitation energy: 114.300936 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2853 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.2607 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 72 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B1u R^2 = 6.81284e-15 Total energy: -10.3077067573 a.u. Excitation energy: 114.300936 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 = 0.0000, V2^2 = 1.0000 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2853 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2607 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 73 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B3u R^2 = 6.84932e-15 Total energy: -10.2706007987 a.u. Excitation energy: 115.310641 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.2939 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2805 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 74 (B3g) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B1u R^2 = 4.45330e-15 Total energy: -10.2706007978 a.u. Excitation energy: 115.310641 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 = 0.0001, V2^2 = 0.9999 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.2939 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B -0.2805 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 75 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B1g R^2 = 4.44090e-15 Total energy: -10.2671431319 a.u. Excitation energy: 115.404728 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 = 0.3316, V2^2 = 0.6684 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B3u) B 0.4698 1 (Ag ) A 2 (B3u) B 0.3329 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 76 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 9 (-) B3g R^2 = 4.82752e-15 Total energy: -10.2671431311 a.u. Excitation energy: 115.404728 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 = 0.3316, V2^2 = 0.6684 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 1 (B1u) B -0.4698 1 (Ag ) A 2 (B1u) B -0.3329 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 77 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B2u R^2 = 3.20551e-09 Total energy: -10.2664245780 a.u. Excitation energy: 115.424281 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 = 0.0867, V2^2 = 0.9133 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B2u) B -0.3690 1 (Ag ) A 2 (Ag ) B -0.2761 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 78 (B3u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B1g R^2 = 9.19281e-15 Total energy: -10.1799162793 a.u. Excitation energy: 117.778292 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 = 0.0132, V2^2 = 0.9868 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B -0.2696 1 (B2u) A 1 (Ag ) B 1 (B2u) B 1 (B3u) B -0.1904 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 79 (B1u) [converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) B3g R^2 = 4.89250e-15 Total energy: -10.1799162784 a.u. Excitation energy: 117.778292 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 = 0.0132, V2^2 = 0.9868 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 2 (Ag ) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.2696 1 (B2u) A 1 (Ag ) B 1 (B1u) B 1 (B2u) B -0.1904 ----------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 80 (B2g) [not converged] ---------------------------------------------------------------------------- Term symbol: 10 (-) Au R^2 = 1.05528e-01 Total energy: -9.9710177455 a.u. Excitation energy: 123.462710 eV V1^2 = 0.0000, V2^2 = 1.0009 Important amplitudes: occ i occ j vir a vir b v ----------------------------------------------------------- 1 (Ag ) A 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.2491 1 (Ag ) A 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.2487 ----------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 25.26 s wall 24.97 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -4.7471 -0.3893 -0.2370 -- Virtual -- 0.0480 0.0480 0.3937 0.4099 0.4351 0.4351 Beta MOs -- Occupied -- -4.7086 -- Virtual -- 0.0333 0.1267 0.1267 0.1596 0.4792 0.4792 0.4919 0.5124 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 Be 0.000000 2.000000 -------------------------------------------------------- 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 -5.8924 XY 0.0000 YY -10.7446 XZ 0.0000 YZ 0.0000 ZZ -5.8924 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 -11.4774 XXXY 0.0000 XXYY -6.8979 XYYY 0.0000 YYYY -29.9098 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.8258 XYZZ 0.0000 YYZZ -6.8979 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -11.4774 ----------------------------------------------------------------- STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.000 kcal/mol Vibrational Enthalpy: 0.000 kcal/mol gas constant (RT): 0.592 kcal/mol Translational Entropy: 32.544 cal/mol.K Rotational Entropy: 0.000 cal/mol.K Vibrational Entropy: 0.000 cal/mol.K Total Enthalpy: 1.481 kcal/mol Total Entropy: 32.544 cal/mol.K ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\6-31G\e1(3)\emonino\TueNov311:52:252020TueNov311:52:252020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ Total job time: 28.65s(wall), 28.61s(cpu) Tue Nov 3 11:52:25 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* remove work dirs /mnt/beegfs/tmpdir/qchem47917.0 -- /mnt/beegfs/tmpdir/qchem47917.-1 rm -rf /mnt/beegfs/tmpdir/qchem47917