diff --git a/output/be_adc2.inp b/output/be_adc2.inp new file mode 100644 index 0000000..0aab1c8 --- /dev/null +++ b/output/be_adc2.inp @@ -0,0 +1,21 @@ +$comment +SF-ADC(2) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/be_adc2.out b/output/be_adc2.out new file mode 100644 index 0000000..a09fc25 --- /dev/null +++ b/output/be_adc2.out @@ -0,0 +1,2410 @@ +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_adc2.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: qchem39554 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem39554 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem39554 +workdir0: /mnt/beegfs/tmpdir/qchem39554 +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_adc2.inp +qchem be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2.inp_39554.0 /mnt/beegfs/tmpdir/qchem39554/ + 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 11:21:40 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem39554// + 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(2) +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2) +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 0.07 s wall 3.45 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 +-------------------------------------------------------------------------------- +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 4.126e-02 3.296e-01 0.0003 n n n n n n n n Guess. + 1 20 7 2.500e-04 2.444e-03 0.0000 y y y n y y y y + 2 30 10 1.921e-10 1.921e-09 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 = 0.1405 a.u. (converged) + State 2: excitation energy = 0.3792 a.u. (converged) + State 3: excitation energy = 0.5715 a.u. (converged) + State 4: excitation energy = 1.0596 a.u. (converged) + State 5: excitation energy = 1.1992 a.u. (converged) + State 6: excitation energy = 1.5144 a.u. (converged) + State 7: excitation energy = 1.5513 a.u. (converged) + State 8: excitation energy = 4.2367 a.u. (converged) + State 9: excitation energy = 4.7650 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 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. + 1 20 10 2.273e-12 1.989e-11 0.0630 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0630 a.u. (converged) + State 1: excitation energy = 0.3882 a.u. (converged) + State 2: excitation energy = 0.7148 a.u. (converged) + State 3: excitation energy = 1.0961 a.u. (converged) + State 4: excitation energy = 1.1640 a.u. (converged) + State 5: excitation energy = 1.1719 a.u. (converged) + State 6: excitation energy = 1.5175 a.u. (converged) + State 7: excitation energy = 1.5545 a.u. (converged) + State 8: excitation energy = 5.0654 a.u. (converged) + State 9: excitation energy = 5.1056 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 10 3.929e-16 2.497e-15 5.3112 y y y y y y y y Guess. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 5.3112 a.u. (converged) + State 1: excitation energy = 5.3112 a.u. (converged) + State 2: excitation energy = 5.3513 a.u. (converged) + State 3: excitation energy = 5.6636 a.u. (converged) + State 4: excitation energy = 5.6636 a.u. (converged) + State 5: excitation energy = 5.6983 a.u. (converged) + State 6: excitation energy = 5.6983 a.u. (converged) + State 7: excitation energy = 5.7038 a.u. (converged) + State 8: excitation energy = 5.7038 a.u. (converged) + State 9: excitation energy = 9.7092 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 B3g ... +-------------------------------------------------------------------------------- + It NVec Conv Avg. Norm Max. Norm Conv. states Remark +-------------------------------------------------------------------------------- + 10 0 6.608e-03 4.865e-02 0.0634 n n n n n n n n Guess. + 1 20 10 3.071e-12 2.393e-11 0.0630 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.0630 a.u. (converged) + State 1: excitation energy = 0.3882 a.u. (converged) + State 2: excitation energy = 0.7148 a.u. (converged) + State 3: excitation energy = 1.0961 a.u. (converged) + State 4: excitation energy = 1.1640 a.u. (converged) + State 5: excitation energy = 1.1719 a.u. (converged) + State 6: excitation energy = 1.5175 a.u. (converged) + State 7: excitation energy = 1.5545 a.u. (converged) + State 8: excitation energy = 5.0654 a.u. (converged) + State 9: excitation energy = 5.1056 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 10 2.932e-16 1.296e-15 0.8010 y y y y y y y y Guess. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.8010 a.u. (converged) + State 1: excitation energy = 0.8010 a.u. (converged) + State 2: excitation energy = 1.1535 a.u. (converged) + State 3: excitation energy = 1.1535 a.u. (converged) + State 4: excitation energy = 1.1881 a.u. (converged) + State 5: excitation energy = 1.1881 a.u. (converged) + State 6: excitation energy = 1.5406 a.u. (converged) + State 7: excitation energy = 1.5406 a.u. (converged) + State 8: excitation energy = 5.1589 a.u. (converged) + State 9: excitation energy = 5.1589 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 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. + 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y + 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y + 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y + 4 28 10 1.440e-11 1.376e-10 0.1952 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1952 a.u. (converged) + State 1: excitation energy = 0.5203 a.u. (converged) + State 2: excitation energy = 0.8343 a.u. (converged) + State 3: excitation energy = 1.1500 a.u. (converged) + State 4: excitation energy = 1.1870 a.u. (converged) + State 5: excitation energy = 1.2211 a.u. (converged) + State 6: excitation energy = 1.5016 a.u. (converged) + State 7: excitation energy = 1.5739 a.u. (converged) + State 8: excitation energy = 4.3676 a.u. (converged) + State 9: excitation energy = 4.6880 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 1 4.741e-02 3.402e-01 -0.0842 n n n n y n n n Guess. + 1 20 1 1.164e-03 9.511e-03 -0.0894 n n n n y n n n + 2 24 7 2.842e-05 2.550e-04 -0.0894 y y y y y y y n + 3 33 9 1.040e-02 1.040e-01 -0.0894 y y y y y y y y + 4 34 9 8.758e-04 8.758e-03 -0.0894 y y y y y y y n + 5 35 10 1.835e-09 1.835e-08 -0.0894 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0894 a.u. (converged) + State 1: excitation energy = 0.2431 a.u. (converged) + State 2: excitation energy = 0.3924 a.u. (converged) + State 3: excitation energy = 0.5609 a.u. (converged) + State 4: excitation energy = 0.8010 a.u. (converged) + State 5: excitation energy = 0.8116 a.u. (converged) + State 6: excitation energy = 1.0733 a.u. (converged) + State 7: excitation energy = 1.1535 a.u. (converged) + State 8: excitation energy = 1.1630 a.u. (converged) + State 9: excitation energy = 1.1852 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 4.520e-02 3.405e-01 0.1958 n n n n n n n n Guess. + 1 20 8 7.330e-05 7.043e-04 0.1952 y y y y y y y y + 2 25 8 8.030e-06 7.836e-05 0.1952 y y y y y y y y + 3 26 8 5.114e-06 5.079e-05 0.1952 y y y y y y y y + 4 28 10 8.852e-12 7.431e-11 0.1952 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1952 a.u. (converged) + State 1: excitation energy = 0.5203 a.u. (converged) + State 2: excitation energy = 0.8343 a.u. (converged) + State 3: excitation energy = 1.1500 a.u. (converged) + State 4: excitation energy = 1.1870 a.u. (converged) + State 5: excitation energy = 1.2211 a.u. (converged) + State 6: excitation energy = 1.5016 a.u. (converged) + State 7: excitation energy = 1.5739 a.u. (converged) + State 8: excitation energy = 4.3676 a.u. (converged) + State 9: excitation energy = 4.6880 a.u. (converged) + ------------------------------------------------------------ + + +-------------------------------------------------------------------------------- + Excited State Summary +-------------------------------------------------------------------------------- + Performing a spin-flip ADC calculation +-------------------------------------------------------------------------------- + + Excited state 1 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Ag R^2 = 1.96250e-13 + + Total energy: -14.5972553347 a.u. + Excitation energy: -2.432138 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 = 0.9882, V2^2 = 0.0118 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (Ag ) B 0.9595 + 2 (Ag ) A 1 (B2u) B 0.1905 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 2.97816e-15 + + Total energy: -14.5078448185 a.u. + Excitation energy: 0.000846 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 = 0.9996, V2^2 = 0.0004 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (Ag ) B -0.6950 + 1 (B2u) A 1 (B2u) B -0.6751 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.81903e-12 + + Total energy: -14.4448276920 a.u. + Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B -0.9695 + 1 (B2u) A 2 (B3u) B -0.2170 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 1.17369e-12 + + Total energy: -14.4448276904 a.u. + Excitation energy: 1.715629 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 = 0.9870, V2^2 = 0.0130 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B -0.9695 + 1 (B2u) A 2 (B1u) B -0.2170 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 6.04769e-15 + + Total energy: -14.3673758815 a.u. + Excitation energy: 3.823200 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 = 0.9969, V2^2 = 0.0031 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B2u) B 0.7027 + 2 (Ag ) A 2 (Ag ) B -0.6913 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 6 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.08350e-13 + + Total energy: -14.3126453395 a.u. + Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B -0.9670 + 2 (Ag ) A 2 (B3u) B -0.2502 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 7 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 1.65652e-13 + + Total energy: -14.3126453380 a.u. + Excitation energy: 5.312494 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 = 0.9976, V2^2 = 0.0024 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B 0.9670 + 2 (Ag ) A 2 (B1u) B 0.2502 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 8 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 5.56664e-13 + + Total energy: -14.2647681114 a.u. + Excitation energy: 6.615300 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 = 0.9905, V2^2 = 0.0095 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.9449 + 2 (Ag ) A 2 (B2u) B 0.2412 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 9 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2u R^2 = 2.64999e-15 + + Total energy: -14.1287200674 a.u. + Excitation energy: 10.317355 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 = 0.9970, V2^2 = 0.0030 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B 0.9297 + 2 (Ag ) A 3 (Ag ) B 0.2684 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 10 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3u R^2 = 3.22241e-12 + + Total energy: -14.1196842220 a.u. + Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.9688 + 1 (B2u) A 1 (B3u) B 0.2230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 11 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.54745e-11 + + Total energy: -14.1196842199 a.u. + Excitation energy: 10.563233 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 = 0.9883, V2^2 = 0.0117 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.9688 + 1 (B2u) A 1 (B1u) B 0.2230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 12 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Ag R^2 = 1.04053e-12 + + Total energy: -14.1154419969 a.u. + Excitation energy: 10.678670 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 = 0.9875, V2^2 = 0.0125 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.9307 + 2 (Ag ) A 2 (B2u) B -0.2924 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 13 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1g R^2 = 5.77910e-13 + + Total energy: -13.9875751915 a.u. + Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B -0.9648 + 2 (Ag ) A 1 (B3u) B 0.2503 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 14 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 7.25363e-13 + + Total energy: -13.9875751893 a.u. + Excitation energy: 14.158103 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 = 0.9936, V2^2 = 0.0064 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.9648 + 2 (Ag ) A 1 (B1u) B 0.2503 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 15 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Ag R^2 = 1.81705e-12 + + Total energy: -13.9470074480 a.u. + Excitation energy: 15.262007 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 = 0.9785, V2^2 = 0.0215 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.9137 + 1 (B2u) A 3 (Ag ) B -0.2977 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 16 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2u R^2 = 1.64555e-14 + + Total energy: -13.9363506699 a.u. + Excitation energy: 15.551993 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 = 0.9847, V2^2 = 0.0153 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B 0.9403 + 1 (B2u) A 2 (B2u) B -0.2737 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 17 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3u R^2 = 3.15875e-12 + + Total energy: -13.7930817018 a.u. + Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.4971 + 1 (B2u) A 1 (B3u) B -0.0923 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 18 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1u R^2 = 1.21547e-12 + + Total energy: -13.7930816999 a.u. + Excitation energy: 19.450540 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 = 0.0115, V2^2 = 0.9885 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.4971 + 1 (B2u) A 1 (B1u) B 0.0923 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 19 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2g R^2 = 5.30028e-18 + + Total energy: -13.7068570156 a.u. + Excitation energy: 21.796833 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 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 20 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Ag R^2 = 2.47644e-15 + + Total energy: -13.7068570155 a.u. + Excitation energy: 21.796833 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 0.3536 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B -0.3536 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 21 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2g R^2 = 1.37252e-16 + + Total energy: -13.7068570154 a.u. + Excitation energy: 21.796833 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 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 22 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Ag R^2 = 5.77659e-13 + + Total energy: -13.6962391053 a.u. + Excitation energy: 22.085761 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 = 0.0141, V2^2 = 0.9859 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B1u) B 0.3510 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B3u) B 0.3510 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 23 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1g R^2 = 3.41164e-14 + + Total energy: -13.6735541786 a.u. + Excitation energy: 22.703049 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 1 (B3u) A 1 (B2u) B -0.4998 + 2 (Ag ) A 1 (B3u) B -0.0259 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 24 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3g R^2 = 2.53538e-14 + + Total energy: -13.6735541767 a.u. + Excitation energy: 22.703049 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 1 (B1u) A 1 (B2u) B 0.4998 + 2 (Ag ) A 1 (B1u) B 0.0259 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 25 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2u R^2 = 5.05477e-15 + + Total energy: -13.4482277701 a.u. + Excitation energy: 28.834492 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 = 0.0126, V2^2 = 0.9874 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.4966 + 2 (Ag ) A 3 (Ag ) B 0.1043 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 26 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Ag R^2 = 2.17689e-12 + + Total energy: -13.4346089598 a.u. + Excitation energy: 29.205079 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 = 0.0056, V2^2 = 0.9944 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.4970 + 1 (B2u) A 3 (Ag ) B -0.0648 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 27 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3u R^2 = 1.59207e-12 + + Total energy: -13.4117328119 a.u. + Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.4993 + 1 (B2u) A 2 (B3u) B 0.0341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 28 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1u R^2 = 1.57068e-12 + + Total energy: -13.4117328101 a.u. + Excitation energy: 29.827571 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 = 0.0016, V2^2 = 0.9984 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.4993 + 1 (B2u) A 2 (B1u) B -0.0341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 29 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1g R^2 = 1.04836e-13 + + Total energy: -13.3579188412 a.u. + Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.4985 + 2 (Ag ) A 2 (B3u) B -0.0675 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 30 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3g R^2 = 1.06562e-13 + + Total energy: -13.3579188391 a.u. + Excitation energy: 31.291923 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 = 0.0052, V2^2 = 0.9948 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.4985 + 2 (Ag ) A 2 (B1u) B -0.0675 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 31 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2g R^2 = 1.04429e-15 + + Total energy: -13.3543708783 a.u. + Excitation energy: 31.388468 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 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 32 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Ag R^2 = 1.83545e-08 + + Total energy: -13.3543708781 a.u. + Excitation energy: 31.388468 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 0.3536 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B -0.3536 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 33 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2g R^2 = 9.65523e-16 + + Total energy: -13.3543708780 a.u. + Excitation energy: 31.388468 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 (B1u) A 2 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 34 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Ag R^2 = 1.97974e-11 + + Total energy: -13.3449251680 a.u. + Excitation energy: 31.645499 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 = 0.0105, V2^2 = 0.9895 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B1u) B 0.3417 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B3u) B 0.3417 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 35 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3u R^2 = 5.33578e-13 + + Total energy: -13.3438310581 a.u. + Excitation energy: 31.675271 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 3 (Ag ) A 1 (B3u) B 0.4460 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B -0.2257 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 36 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1u R^2 = 1.08918e-12 + + Total energy: -13.3438310560 a.u. + Excitation energy: 31.675272 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 3 (Ag ) A 1 (B1u) B -0.4460 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B 0.2257 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 37 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3u R^2 = 1.30055e-12 + + Total energy: -13.3359388225 a.u. + Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 3 (Ag ) B 0.4444 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B3u) B 0.2240 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 38 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1u R^2 = 5.13303e-12 + + Total energy: -13.3359388206 a.u. + Excitation energy: 31.890030 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 = 0.0083, V2^2 = 0.9917 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 3 (Ag ) B -0.4444 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B1u) B -0.2240 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 39 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 11 (-) Ag R^2 = 7.31060e-12 + + Total energy: -13.3226763684 a.u. + Excitation energy: 32.250920 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 = 0.0071, V2^2 = 0.9929 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.4467 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B3u) B 0.1513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 40 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1g R^2 = 4.95220e-14 + + Total energy: -13.3208850649 a.u. + Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.4997 + 2 (Ag ) A 2 (B3u) B -0.0230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 41 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3g R^2 = 3.15290e-14 + + Total energy: -13.3208850630 a.u. + Excitation energy: 32.299664 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 = 0.0005, V2^2 = 0.9995 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.4997 + 2 (Ag ) A 2 (B1u) B -0.0230 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 42 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B2g R^2 = 1.13648e-15 + + Total energy: -13.3197377347 a.u. + Excitation energy: 32.330884 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 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 43 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2g R^2 = 1.17903e-15 + + Total energy: -13.3197377344 a.u. + Excitation energy: 32.330884 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 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 44 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B2u R^2 = 2.97492e-15 + + Total energy: -13.3086997804 a.u. + Excitation energy: 32.631242 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 3 (Ag ) A 1 (B2u) B 0.4987 + 1 (B2u) A 2 (B2u) B -0.0549 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 45 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B1g R^2 = 2.45405e-14 + + Total energy: -13.2867861604 a.u. + Excitation energy: 33.227542 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 + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 1 (B2u) B -0.5000 + 2 (Ag ) A 2 (B3u) B -0.0102 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 46 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3g R^2 = 1.35169e-14 + + Total energy: -13.2867861586 a.u. + Excitation energy: 33.227542 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 + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 1 (B2u) B 0.5000 + 2 (Ag ) A 2 (B1u) B 0.0102 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 47 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1g R^2 = 1.76929e-13 + + Total energy: -13.0063025884 a.u. + Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B3u) B -0.4995 + 2 (Ag ) A 2 (B3u) B -0.0325 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 48 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3g R^2 = 2.49328e-14 + + Total energy: -13.0063025868 a.u. + Excitation energy: 40.859888 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 = 0.0020, V2^2 = 0.9980 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (B1u) B -0.4995 + 2 (Ag ) A 2 (B1u) B -0.0325 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 49 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2u R^2 = 5.47262e-15 + + Total energy: -12.9934660345 a.u. + Excitation energy: 41.209189 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 = 0.0019, V2^2 = 0.9981 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 3 (Ag ) B 0.4987 + 2 (Ag ) A 2 (Ag ) B 0.0354 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 50 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3u R^2 = 2.75854e-12 + + Total energy: -12.9903815865 a.u. + Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B3u) B 0.4992 + 1 (B2u) A 1 (B3u) B -0.0281 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 51 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1u R^2 = 1.77357e-12 + + Total energy: -12.9903815849 a.u. + Excitation energy: 41.293121 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 = 0.0015, V2^2 = 0.9985 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B1u) B -0.4992 + 1 (B2u) A 1 (B1u) B 0.0281 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 52 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2g R^2 = 1.29637e-15 + + Total energy: -12.9672515973 a.u. + Excitation energy: 41.922520 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 2 (B1u) B -0.5000 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B3u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 53 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2g R^2 = 1.06089e-15 + + Total energy: -12.9672515970 a.u. + Excitation energy: 41.922520 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 (B1u) A 2 (B3u) B 0.5000 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B1u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 54 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B2u R^2 = 4.06130e-15 + + Total energy: -12.9566213139 a.u. + Excitation energy: 42.211784 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 = 0.0022, V2^2 = 0.9978 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (B2u) B 0.4987 + 1 (B2u) A 2 (B2u) B -0.0312 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 55 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3u R^2 = 1.75967e-12 + + Total energy: -12.9533929374 a.u. + Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 3 (Ag ) B 0.4994 + 1 (B2u) A 2 (B3u) B -0.0295 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 56 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1u R^2 = 2.22786e-12 + + Total energy: -12.9533929356 a.u. + Excitation energy: 42.299633 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 = 0.0010, V2^2 = 0.9990 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 3 (Ag ) B -0.4994 + 1 (B2u) A 2 (B1u) B 0.0295 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 57 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1g R^2 = 4.74241e-14 + + Total energy: -12.9339742770 a.u. + Excitation energy: 42.828042 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 + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.5000 + 2 (Ag ) A 2 (B3u) B -0.0097 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 58 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B3g R^2 = 2.25771e-14 + + Total energy: -12.9339742752 a.u. + Excitation energy: 42.828042 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 + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.5000 + 2 (Ag ) A 2 (B1u) B 0.0097 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 59 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2u R^2 = 2.83381e-11 + + Total energy: -10.2712100851 a.u. + Excitation energy: 115.285540 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 = 0.9771, V2^2 = 0.0229 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) B -0.9303 + 1 (Ag ) A 3 (Ag ) B -0.3341 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 60 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1g R^2 = 4.80906e-11 + + Total energy: -10.1402484901 a.u. + Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B3u) B -0.8161 + 1 (Ag ) A 2 (B3u) B -0.5575 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 61 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3g R^2 = 4.23845e-11 + + Total energy: -10.1402484892 a.u. + Excitation energy: 118.849187 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 = 0.9769, V2^2 = 0.0231 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B1u) B 0.8161 + 1 (Ag ) A 2 (B1u) B 0.5575 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 62 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1g R^2 = 7.43126e-11 + + Total energy: -9.8198277506 a.u. + Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (B3u) B 0.8151 + 1 (Ag ) A 1 (B3u) B -0.5342 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 63 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3g R^2 = 1.37632e-10 + + Total energy: -9.8198277478 a.u. + Excitation energy: 127.568278 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 = 0.9498, V2^2 = 0.0502 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (B1u) B -0.8151 + 1 (Ag ) A 1 (B1u) B 0.5342 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 64 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2u R^2 = 1.92062e-09 + + Total energy: -9.7429128373 a.u. + Excitation energy: 129.661240 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 = 0.9401, V2^2 = 0.0599 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 3 (Ag ) B -0.9191 + 1 (Ag ) A 2 (Ag ) B 0.3088 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 65 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3u R^2 = 1.98917e-11 + + Total energy: -9.4424310273 a.u. + Excitation energy: 137.837765 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 0.5000 + 1 (B2u) A 2 (B3u) B -0.0014 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 66 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1u R^2 = 2.39323e-11 + + Total energy: -9.4424310254 a.u. + Excitation energy: 137.837765 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 0.5000 + 1 (B2u) A 2 (B1u) B -0.0014 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 67 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3u R^2 = 8.79043e-12 + + Total energy: -9.4022705035 a.u. + Excitation energy: 138.930589 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 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B3u) B 0.5000 + 1 (B2u) A 2 (B3u) B -0.0016 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 68 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1u R^2 = 9.47656e-12 + + Total energy: -9.4022705014 a.u. + Excitation energy: 138.930589 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 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B1u) B 0.5000 + 1 (B2u) A 2 (B1u) B -0.0016 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 69 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B2g R^2 = 1.03064e-15 + + Total energy: -9.3490023018 a.u. + Excitation energy: 140.380090 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 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 70 (Au) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2g R^2 = 8.06973e-17 + + Total energy: -9.3490023016 a.u. + Excitation energy: 140.380090 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 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 71 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 7.14175e-16 + + Total energy: -9.1967230732 a.u. + Excitation energy: 144.523819 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 2 (Ag ) A 1 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 72 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) Au R^2 = 8.06973e-17 + + Total energy: -9.1967230730 a.u. + Excitation energy: 144.523819 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 2 (Ag ) A 1 (B3u) A 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 73 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Au R^2 = 9.51666e-16 + + Total energy: -9.1565591816 a.u. + Excitation energy: 145.616734 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 (Ag ) B 1 (B1u) B 1 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 74 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Au R^2 = 8.06973e-17 + + Total energy: -8.8442369359 a.u. + Excitation energy: 154.115455 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 2 (Ag ) A 1 (B3u) A 2 (B1u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 75 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Au R^2 = 9.51040e-16 + + Total energy: -8.8442369356 a.u. + Excitation energy: 154.115455 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 2 (Ag ) A 1 (B1u) A 2 (B3u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 76 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Au R^2 = 3.40024e-16 + + Total energy: -8.8096037922 a.u. + Excitation energy: 155.057870 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 2 (Ag ) A 2 (B1u) A 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 77 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Au R^2 = 6.33200e-16 + + Total energy: -8.8096037919 a.u. + Excitation energy: 155.057870 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 2 (Ag ) A 2 (B3u) A 1 (B1u) B -0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 78 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Au R^2 = 2.49722e-15 + + Total energy: -8.8040730445 a.u. + Excitation energy: 155.208370 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 (Ag ) B 2 (B1u) B 1 (B3u) B -0.5000 + 2 (Ag ) A 1 (Ag ) B 1 (B1u) B 2 (B3u) B -0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 79 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Au R^2 = 2.49723e-15 + + Total energy: -8.8040730439 a.u. + Excitation energy: 155.208370 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 (Ag ) B 1 (B1u) B 2 (B3u) B -0.5000 + 2 (Ag ) A 1 (Ag ) B 2 (B1u) B 1 (B3u) B 0.0000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 80 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Au R^2 = 3.41771e-16 + + Total energy: -4.7987044678 a.u. + Excitation energy: 264.199992 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 (Ag ) B 1 (B1u) B 1 (B3u) B 0.5000 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + +-------------------------------------------------------------------------------- + Time of ADC calculation: CPU 6.42 s wall 6.79 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\TueNov311:21:542020TueNov311:21:542020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ + + Total job time: 14.36s(wall), 10.10s(cpu) + Tue Nov 3 11:21:54 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +remove work dirs /mnt/beegfs/tmpdir/qchem39554.0 -- /mnt/beegfs/tmpdir/qchem39554.-1 +rm -rf /mnt/beegfs/tmpdir/qchem39554 diff --git a/output/be_adc2_x.inp b/output/be_adc2_x.inp new file mode 100644 index 0000000..e28464b --- /dev/null +++ b/output/be_adc2_x.inp @@ -0,0 +1,21 @@ +$comment +SF-ADC(2)-x +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-x +BASIS = 6-31G +PURECART = 2222 +MEM_TOTAL = 4000 +MEM_STATIC = 100 +SF_STATES = 10 +SPIN_FLIP = TRUE +UNRESTRICTED = TRUE +RPA = FALSE +$end diff --git a/output/be_adc2_x.out b/output/be_adc2_x.out new file mode 100644 index 0000000..98fd4c0 --- /dev/null +++ b/output/be_adc2_x.out @@ -0,0 +1,2378 @@ +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_adc2_x.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: qchem40154 +QCSCRATCH: /mnt/beegfs/tmpdir +QCLOCALSCR: +QCTMPDIR: /mnt/beegfs/tmpdir +QCFILEPREF: /mnt/beegfs/tmpdir/qchem40154 +QCSAVEDIR: +workdirs: /mnt/beegfs/tmpdir/qchem40154 +workdir0: /mnt/beegfs/tmpdir/qchem40154 +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_adc2_x.inp +qchem be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/ 0 +/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s be_adc2_x.inp_40154.0 /mnt/beegfs/tmpdir/qchem40154/ + 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 11:23:43 2020 + +Host: +0 + + Scratch files written to /mnt/beegfs/tmpdir/qchem40154// + 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(2)-x +$end + +$molecule +0 3 +Be 0 0 0 +$end + +$rem +JOBTYPE = sp +METHOD = ADC(2)-x +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 0.07 s wall 1.71 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 +-------------------------------------------------------------------------------- +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 4.154e-02 3.296e-01 -0.0002 n n n n n n n n Guess. + 1 20 0 3.480e-02 3.427e-01 -0.0005 n n n n n n n n + 2 30 0 4.038e-03 4.011e-02 -0.0005 n n n n n n n n + 3 33 10 2.998e-10 2.986e-09 -0.0005 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0005 a.u. (converged) + State 1: excitation energy = 0.1361 a.u. (converged) + State 2: excitation energy = 0.3688 a.u. (converged) + State 3: excitation energy = 0.3733 a.u. (converged) + State 4: excitation energy = 0.5413 a.u. (converged) + State 5: excitation energy = 0.6351 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 = 4.1841 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 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess. + 1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n + 2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n + 3 32 10 1.125e-15 8.531e-15 -0.0008 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0008 a.u. (converged) + State 1: excitation energy = 0.1359 a.u. (converged) + State 2: excitation energy = 0.3687 a.u. (converged) + State 3: excitation energy = 0.3733 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 4.129e-02 2.921e-01 -0.0007 n n n n n n n n Guess. + 1 20 0 1.427e-02 1.285e-01 -0.0008 n n n n n n n n + 2 30 0 1.990e-03 1.843e-02 -0.0008 n n n n n n n n + 3 32 10 1.153e-15 4.674e-15 -0.0008 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.0008 a.u. (converged) + State 1: excitation energy = 0.1359 a.u. (converged) + State 2: excitation energy = 0.3687 a.u. (converged) + State 3: excitation energy = 0.3733 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 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess. + 1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n + 2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n + 3 34 10 1.149e-15 8.155e-15 0.1759 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1759 a.u. (converged) + State 1: excitation energy = 0.2110 a.u. (converged) + State 2: excitation energy = 0.4678 a.u. (converged) + State 3: excitation energy = 0.4804 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 = 4.2403 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 5.328e-02 3.402e-01 -0.0944 n n n n n n n n Guess. + 1 20 0 1.797e-02 1.254e-01 -0.1058 n n n n n n n n + 2 30 0 3.616e-02 3.616e-01 -0.1058 n n n n n n n n + 3 40 0 9.666e-04 7.464e-03 -0.1058 n n n n n n n n + 4 46 10 9.027e-14 6.871e-13 -0.1058 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = -0.1058 a.u. (converged) + State 1: excitation energy = 0.2107 a.u. (converged) + State 2: excitation energy = 0.2111 a.u. (converged) + State 3: excitation energy = 0.2965 a.u. (converged) + State 4: excitation energy = 0.3493 a.u. (converged) + State 5: excitation energy = 0.4014 a.u. (converged) + State 6: excitation energy = 0.4803 a.u. (converged) + State 7: excitation energy = 0.4804 a.u. (converged) + State 8: excitation energy = 0.5251 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 4.575e-02 3.405e-01 0.1764 n n n n n n n n Guess. + 1 20 0 2.400e-02 1.987e-01 0.1759 n n n n n n n n + 2 30 0 1.592e-02 1.558e-01 0.1759 n n n n n n n n + 3 34 10 1.258e-15 9.042e-15 0.1759 y y y y y y y y Converged. +-------------------------------------------------------------------------------- + Davidson Summary: + ------------------------------------------------------------ + State 0: excitation energy = 0.1759 a.u. (converged) + State 1: excitation energy = 0.2110 a.u. (converged) + State 2: excitation energy = 0.4678 a.u. (converged) + State 3: excitation energy = 0.4804 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 = 4.2403 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 = 4.19865e-14 + + Total energy: -14.6136662486 a.u. + Excitation energy: -2.878701 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 = 0.9323, V2^2 = 0.0677 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (Ag ) B 0.9352 + 2 (Ag ) A 1 (B2u) B 0.1650 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 2 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3u R^2 = 2.14130e-15 + + Total energy: -14.5087072374 a.u. + Excitation energy: -0.022621 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 = 0.4972, V2^2 = 0.5028 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.6784 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B 0.3424 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 3 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1u R^2 = 2.63736e-15 + + Total energy: -14.5087072360 a.u. + Excitation energy: -0.022621 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 = 0.4972, V2^2 = 0.5028 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.6784 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B 0.3424 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 4 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B2u R^2 = 1.89317e-14 + + Total energy: -14.5083529568 a.u. + Excitation energy: -0.012981 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 -0.6949 + 1 (B2u) A 1 (B2u) B -0.6746 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 5 (B2g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) Au R^2 = 3.75310e-15 + + Total energy: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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: -14.5078759141 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 = 2.66535e-15 + + Total energy: -14.3720077662 a.u. + Excitation energy: 3.697160 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 = 0.4988, V2^2 = 0.5012 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B3u) B 0.7001 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (Ag ) B -0.3447 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 25 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B1u R^2 = 1.89001e-15 + + Total energy: -14.3720077644 a.u. + Excitation energy: 3.697160 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 = 0.4988, V2^2 = 0.5012 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B1u) B 0.7001 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (Ag ) B -0.3447 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 26 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B2u R^2 = 1.11900e-13 + + Total energy: -14.3718130938 a.u. + Excitation energy: 3.702458 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 = 0.9828, V2^2 = 0.0172 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (B2u) B 0.6962 + 2 (Ag ) A 2 (Ag ) B -0.6854 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 27 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B1g R^2 = 3.63594e-15 + + Total energy: -14.3320058965 a.u. + Excitation energy: 4.785667 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 = 0.4899, V2^2 = 0.5101 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B 0.6753 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3349 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 28 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 1 (-) B3g R^2 = 2.77696e-15 + + Total energy: -14.3320058950 a.u. + Excitation energy: 4.785667 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 = 0.4899, V2^2 = 0.5101 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B -0.6753 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3349 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 29 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) Ag R^2 = 9.18188e-14 + + Total energy: -14.2971872130 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 = 3.18620e-15 + + Total energy: -14.2969000874 a.u. + Excitation energy: 5.740944 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 = 0.5040, V2^2 = 0.4960 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B3u) B -0.6882 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 1 (B2u) B -0.3313 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 31 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 2 (-) B3g R^2 = 2.42629e-15 + + Total energy: -14.2969000859 a.u. + Excitation energy: 5.740944 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 = 0.5040, V2^2 = 0.4960 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B1u) B 0.6882 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 1 (B2u) B 0.3313 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 32 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) Ag R^2 = 1.55717e-13 + + Total energy: -14.2968077552 a.u. + Excitation energy: 5.743457 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 = 0.6592, V2^2 = 0.3408 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.7817 + 2 (Ag ) A 2 (B2u) B 0.2192 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 33 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) Ag R^2 = 2.84807e-13 + + Total energy: -14.2113870183 a.u. + Excitation energy: 8.067873 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 = 0.3873, V2^2 = 0.6127 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 1 (B2u) B 0.5310 + 1 (B2u) A 2 (Ag ) B -0.2997 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 34 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) Ag R^2 = 5.20980e-14 + + Total energy: -14.1586104369 a.u. + Excitation energy: 9.503997 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 = 0.4461, V2^2 = 0.5539 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.6386 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B -0.3225 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 35 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3u R^2 = 1.98618e-15 + + Total energy: -14.1391977536 a.u. + Excitation energy: 10.032243 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 = 0.3434, V2^2 = 0.6566 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B 0.5814 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B -0.3392 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 36 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1u R^2 = 4.21221e-15 + + Total energy: -14.1391977518 a.u. + Excitation energy: 10.032243 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 = 0.3434, V2^2 = 0.6566 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B 0.5814 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B -0.3392 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 37 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B2u R^2 = 1.86749e-13 + + Total energy: -14.1391136395 a.u. + Excitation energy: 10.034532 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 = 0.4424, V2^2 = 0.5576 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B -0.5737 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B 0.3344 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 38 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B2u R^2 = 6.86666e-13 + + Total energy: -14.1346139148 a.u. + Excitation energy: 10.156976 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 = 0.5636, V2^2 = 0.4364 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B2u) B -0.7173 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 2 (Ag ) B -0.3236 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 39 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3u R^2 = 1.78211e-15 + + Total energy: -14.1345909990 a.u. + Excitation energy: 10.157599 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 = 0.5544, V2^2 = 0.4456 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B 0.7180 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (Ag ) B 0.3201 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 40 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B1u R^2 = 4.45830e-15 + + Total energy: -14.1345909968 a.u. + Excitation energy: 10.157599 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 = 0.5544, V2^2 = 0.4456 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B 0.7180 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (Ag ) B 0.3201 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 41 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) Ag R^2 = 4.24128e-13 + + Total energy: -14.1064365196 a.u. + Excitation energy: 10.923721 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 = 0.4373, V2^2 = 0.5627 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 3 (Ag ) B -0.6251 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 2 (Ag ) B 0.3069 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 42 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B1g R^2 = 2.79660e-15 + + Total energy: -14.0400260849 a.u. + Excitation energy: 12.730841 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 = 0.2429, V2^2 = 0.7571 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4741 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B -0.2513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 43 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 3 (-) B3g R^2 = 1.78320e-15 + + Total energy: -14.0400260831 a.u. + Excitation energy: 12.730841 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 = 0.2429, V2^2 = 0.7571 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4741 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B 0.2513 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 44 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) Ag R^2 = 3.88475e-14 + + Total energy: -14.0275891847 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 = 3.43268e-15 + + Total energy: -14.0274765254 a.u. + Excitation energy: 13.072332 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 = 0.2548, V2^2 = 0.7452 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4856 + 2 (Ag ) A 1 (B2u) A 1 (B3u) A 2 (B2u) B 0.2450 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 46 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 4 (-) B3g R^2 = 2.48596e-15 + + Total energy: -14.0274765235 a.u. + Excitation energy: 13.072332 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 = 0.2548, V2^2 = 0.7452 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4856 + 2 (Ag ) A 1 (B2u) A 1 (B1u) A 2 (B2u) B -0.2450 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 47 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) Ag R^2 = 6.34428e-14 + + Total energy: -14.0274429236 a.u. + Excitation energy: 13.073247 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 = 0.3319, V2^2 = 0.6681 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.5499 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B2u) B -0.2758 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 48 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) Ag R^2 = 1.97869e-13 + + Total energy: -13.9827767937 a.u. + Excitation energy: 14.288674 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 = 0.2156, V2^2 = 0.7844 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B2u) B 0.3597 + 1 (B2u) A 3 (Ag ) B -0.2668 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 49 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3u R^2 = 2.49590e-15 + + Total energy: -13.9669001022 a.u. + Excitation energy: 14.720700 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 = 2.97268e-15 + + Total energy: -13.9669001008 a.u. + Excitation energy: 14.720701 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 = 8.81936e-13 + + Total energy: -13.9665859848 a.u. + Excitation energy: 14.729248 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 = 0.4987, V2^2 = 0.5013 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B 0.6940 + 2 (Ag ) A 1 (B2u) A 3 (Ag ) A 1 (B2u) B -0.3351 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 52 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B1g R^2 = 2.69528e-15 + + Total energy: -13.9563932961 a.u. + Excitation energy: 15.006605 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 = 0.2497, V2^2 = 0.7503 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B -0.4832 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B -0.2419 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 53 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 5 (-) B3g R^2 = 2.16655e-15 + + Total energy: -13.9563932942 a.u. + Excitation energy: 15.006605 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 = 0.2497, V2^2 = 0.7503 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B 0.4832 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B 0.2419 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 54 (B2u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 11 (-) Ag R^2 = 6.87060e-13 + + Total energy: -13.9129256835 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 = 1.97783e-15 + + Total energy: -13.9128133628 a.u. + Excitation energy: 16.192476 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 = 0.2516, V2^2 = 0.7484 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B3u) B 0.4887 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B3u) B 0.2463 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 56 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3g R^2 = 2.68674e-15 + + Total energy: -13.9128133609 a.u. + Excitation energy: 16.192476 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 = 0.2516, V2^2 = 0.7484 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 2 (B1u) B -0.4887 + 2 (Ag ) A 1 (B2u) A 2 (B2u) A 1 (B1u) B -0.2463 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 57 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 6 (-) B3u R^2 = 2.35122e-15 + + Total energy: -13.8729666115 a.u. + Excitation energy: 17.276761 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 = 0.0997, V2^2 = 0.9003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B3u) B -0.3128 + 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 = 2.99155e-15 + + Total energy: -13.8729666099 a.u. + Excitation energy: 17.276761 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 = 0.0997, V2^2 = 0.9003 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 2 (B1u) B -0.3128 + 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 = 1.49955e-12 + + Total energy: -13.8727564894 a.u. + Excitation energy: 17.282478 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 = 0.5028, V2^2 = 0.4972 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 2 (Ag ) A 3 (Ag ) B -0.6308 + 1 (B2u) A 2 (B2u) B 0.3114 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 60 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B2u R^2 = 5.13573e-13 + + Total energy: -13.6604801108 a.u. + Excitation energy: 23.058813 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 -0.3344 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 61 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3u R^2 = 2.27369e-15 + + Total energy: -13.6604787450 a.u. + Excitation energy: 23.058850 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 62 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1u R^2 = 2.97306e-15 + + Total energy: -13.6604787427 a.u. + Excitation energy: 23.058850 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 63 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B1g R^2 = 2.86990e-15 + + Total energy: -13.6555594320 a.u. + Excitation energy: 23.192711 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 0.3413 + 2 (Ag ) A 1 (B2u) A 2 (B3u) A 2 (B2u) B -0.3355 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 64 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 7 (-) B3g R^2 = 2.67373e-15 + + Total energy: -13.6555594298 a.u. + Excitation energy: 23.192711 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 -0.3413 + 2 (Ag ) A 1 (B2u) A 2 (B1u) A 2 (B2u) B 0.3355 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 65 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 8 (-) B1g R^2 = 2.13915e-15 + + Total energy: -13.6229347523 a.u. + Excitation energy: 24.080474 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 0.3424 + 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 = 2.61851e-15 + + Total energy: -13.6229347502 a.u. + Excitation energy: 24.080474 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 -0.3424 + 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 = 1.57294e-12 + + Total energy: -13.5561395739 a.u. + Excitation energy: 25.898063 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 = 1.88760e-15 + + Total energy: -13.5560722722 a.u. + Excitation energy: 25.899894 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 = 3.92787e-15 + + Total energy: -13.5560722700 a.u. + Excitation energy: 25.899894 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 = 2.71151e-10 + + Total energy: -10.3237991962 a.u. + Excitation energy: 113.854518 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 = 0.7661, V2^2 = 0.2339 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 2 (Ag ) B -0.8257 + 1 (Ag ) A 3 (Ag ) B -0.2903 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 71 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3u R^2 = 8.53105e-15 + + Total energy: -10.3073925195 a.u. + Excitation energy: 114.300966 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 0.2606 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 72 (B3g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B1u R^2 = 4.56458e-15 + + Total energy: -10.3073925187 a.u. + Excitation energy: 114.300966 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 0.2606 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 73 (B1g) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B3u R^2 = 3.80730e-15 + + Total energy: -10.2702817687 a.u. + Excitation energy: 115.310801 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 = 4.67407e-15 + + Total energy: -10.2702817678 a.u. + Excitation energy: 115.310801 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 = 3.10016e-15 + + Total energy: -10.2675418266 a.u. + Excitation energy: 115.385359 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 = 0.3353, V2^2 = 0.6647 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B3u) B 0.4734 + 1 (Ag ) A 2 (B3u) B 0.3334 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 76 (B1u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 9 (-) B3g R^2 = 4.07772e-15 + + Total energy: -10.2675418258 a.u. + Excitation energy: 115.385359 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 = 0.3353, V2^2 = 0.6647 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (Ag ) A 1 (B1u) B -0.4734 + 1 (Ag ) A 2 (B1u) B -0.3334 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 77 (Ag) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B2u R^2 = 2.98579e-09 + + Total energy: -10.2660574727 a.u. + Excitation energy: 115.425750 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 = 0.0859, V2^2 = 0.9141 + + Important amplitudes: + occ i occ j vir a vir b v + ----------------------------------------------------------- + 1 (B2u) A 1 (Ag ) B 2 (Ag ) B 1 (B2u) B -0.3692 + 1 (Ag ) A 2 (Ag ) B -0.2749 + ----------------------------------------------------------- + ---------------------------------------------------------------------------- + + + Excited state 78 (B3u) [converged] + ---------------------------------------------------------------------------- + Term symbol: 10 (-) B1g R^2 = 9.04218e-15 + + Total energy: -10.1795656667 a.u. + Excitation energy: 117.779312 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 = 0.0131, V2^2 = 0.9869 + + 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 = 8.15513e-15 + + Total energy: -10.1795656658 a.u. + Excitation energy: 117.779312 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 = 0.0131, V2^2 = 0.9869 + + 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: -9.9707046153 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 24.13 s wall 24.37 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\TueNov311:24:142020TueNov311:24:142020\0\\#,HF,6-31G,\\0,3\Be\\HF=-14.5065505\\@ + + Total job time: 31.54s(wall), 27.71s(cpu) + Tue Nov 3 11:24:14 2020 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + +remove work dirs /mnt/beegfs/tmpdir/qchem40154.0 -- /mnt/beegfs/tmpdir/qchem40154.-1 +rm -rf /mnt/beegfs/tmpdir/qchem40154 diff --git a/output/be_adc3.inp b/output/be_adc3.inp new file mode 100644 index 0000000..927b577 --- /dev/null +++ b/output/be_adc3.inp @@ -0,0 +1,21 @@ +$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 diff --git a/output/be_adc3.out b/output/be_adc3.out new file mode 100644 index 0000000..9d94783 --- /dev/null +++ b/output/be_adc3.out @@ -0,0 +1,2385 @@ +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