Running Job 1 of 1 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp qchem 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_adc2_x_6_31G_d.inp_40176.0 /mnt/beegfs/tmpdir/qchem40176/ 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 Mar 23 10:04:16 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40176// Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358 Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences: MEM_TOTAL 5000 NAlpha2: 30 NElect 28 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-ADC2-X $end $molecule 0 3 C 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = ADC(2)-X BASIS = 6-31+G* MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = [2,2,0,0,0,0,0,0] PURECART = 1111 SPIN_FLIP = TRUE UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 hartrees There are 15 alpha and 13 beta electrons Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-31+G(d) There are 28 shells and 80 basis functions Total memory of 4000 MB is distributed as follows: MEM_STATIC is set to 100 MB QALLOC/CCMAN JOB total memory use is 3900 MB Warning: actual memory use might exceed 4000 MB Total QAlloc Memory Limit 4000 MB Mega-Array Size 98 MB MEM_STATIC part 100 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-11 yielded 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.37E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons An unrestricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -155.1157473766 8.52E-02 2 -153.6116685753 5.44E-03 3 -153.6529060414 1.33E-03 4 -153.6562260256 1.39E-04 5 -153.6563367282 5.26E-05 6 -153.6563620453 1.17E-05 7 -153.6563726330 5.00E-06 8 -153.6563770172 1.51E-06 9 -153.6563776268 2.80E-07 10 -153.6563776600 5.33E-08 11 -153.6563776625 1.46E-08 12 -153.6563776628 1.22E-09 Convergence criterion met --------------------------------------- = 2.0156 SCF time: CPU 0.80 s wall 0.95 s SCF energy in the final basis set = -153.65637766 Total energy in the final basis set = -153.65637766 ================================================================================ | | | A D C M A N | | | ------------------------------------------------------------------------------ | | | Components: | | | | - libvmm - 1.3-trunk | | Authors: | | Evgeny Epifanovsky, Ilya Kaliman | | | | - libtensor - 2.5-trunk | | Authors: | | Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, Sam Manzer, | | Ilya Kaliman | | | | - libwfa - 1.1-beta | | Authors: | | Felix Plasser, Stefanie Baeppler, Benjamin Thomitzni, Michael Wormit | | | | - libadc - 1.1-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Dirk Rehn, Matthias Schneider, Jan Wenzel | | | | - adcman - 2.6-trunk | | Authors: | | Michael Wormit, Adrian L. Dempwolff, Philipp H. P. Harbach, | | Caroline Krauter, Daniel Lefrancois, Jan-Michael Mewes, Dirk Rehn, | | Matthias Schneider, Jan Wenzel, Andreas Dreuw | | | | Authors of earlier versions of ADCMAN: | | Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | | | ================================================================================ Alpha MOs, Unrestricted -- Occupied -- -11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g 3.415 22 Ag Beta MOs, Unrestricted -- Occupied -- -11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.692 -0.536 -0.509 -0.509 -0.380 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u 3.018 3.295 3.423 21 Ag 8 B1g 22 Ag -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.6563776628 a.u. Dip. moment [a.u.]: [ 0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.873110, 91.873110, 20.839241] Total [a.u.]: 204.585462 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.4896864056 a.u. Total energy: -154.1460640684 a.u. Dip. moment [a.u.]: [ -0.000000, 0.000000, 0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.814877, 91.814877, 20.604072] Total [a.u.]: 204.233826 -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.141e-01 4.500e-01 0.1474 n n Guess. 1 4 0 1.551e-01 2.216e-01 0.0029 n n 2 6 0 4.990e-02 7.201e-02 -0.0233 n n 3 8 0 2.125e-02 3.295e-02 -0.0270 n n 4 10 0 5.555e-03 8.348e-03 -0.0275 n n 5 4 0 2.281e-03 3.678e-03 -0.0276 n n Subspace collapsed. 6 6 0 9.443e-04 1.607e-03 -0.0276 n n 7 8 0 3.429e-04 5.987e-04 -0.0276 n n 8 10 0 1.042e-04 1.856e-04 -0.0276 n n 9 4 0 4.215e-05 7.528e-05 -0.0276 n n Subspace collapsed. 10 6 0 1.977e-05 3.683e-05 -0.0276 n n 11 8 0 6.674e-06 1.243e-05 -0.0276 n n 12 10 0 2.376e-06 4.448e-06 -0.0276 n n 13 4 1 9.527e-07 1.809e-06 -0.0276 n y Subspace collapsed. 14 6 2 4.635e-07 8.961e-07 -0.0276 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0276 a.u. (converged) State 1: excitation energy = -0.0179 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.354e-01 4.833e-01 0.2009 n n Guess. 1 4 0 1.247e-01 1.823e-01 0.0500 n n 2 6 0 5.150e-02 8.220e-02 0.0234 n n 3 8 0 2.425e-02 3.708e-02 0.0167 n n 4 10 0 7.084e-03 1.142e-02 0.0159 n n 5 4 0 2.392e-03 4.003e-03 0.0159 n n Subspace collapsed. 6 6 0 1.122e-03 2.039e-03 0.0158 n n 7 8 0 3.862e-04 6.801e-04 0.0158 n n 8 10 0 1.505e-04 2.704e-04 0.0158 n n 9 4 0 4.885e-05 8.876e-05 0.0158 n n Subspace collapsed. 10 6 0 2.138e-05 3.873e-05 0.0158 n n 11 8 0 7.973e-06 1.475e-05 0.0158 n n 12 10 0 3.596e-06 6.782e-06 0.0158 n n 13 4 1 1.286e-06 2.393e-06 0.0158 n y Subspace collapsed. 14 6 1 6.432e-07 1.231e-06 0.0158 n y 15 8 2 1.835e-07 3.520e-07 0.0158 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0158 a.u. (converged) State 1: excitation energy = 0.0449 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 8.96093e-07 Total energy: -154.1736408370 a.u. Excitation energy: -0.750402 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9241, V2^2 = 0.0759 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.5878 1 (B3g) A 1 (B3g) B 0.5878 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 2.37209e-07 Total energy: -154.1639462057 a.u. Excitation energy: -0.486598 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9113, V2^2 = 0.0887 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B -0.5908 1 (B2g) A 1 (B2g) B 0.5908 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 3.52013e-07 Total energy: -154.1302287783 a.u. Excitation energy: 0.430900 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8343, V2^2 = 0.1657 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B 0.5769 1 (B3g) A 1 (B2g) B 0.5769 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 1.04141e-07 Total energy: -154.1011773664 a.u. Excitation energy: 1.221429 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9127, V2^2 = 0.0873 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B 0.6122 1 (B2g) A 1 (B3g) B -0.6122 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 82.31 s wall 84.31 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.252 -11.251 -11.251 -11.250 -1.197 -0.899 -0.899 -0.719 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.709 -0.566 -0.554 -0.520 -0.520 -0.290 -0.290 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.083 0.083 0.086 0.102 0.128 0.139 0.140 0.162 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 3 B1u 2 B1g 2 B2g 0.162 0.170 0.170 0.173 0.220 0.245 0.248 0.248 2 B3g 5 B3u 5 B2u 8 Ag 3 B1g 4 B1u 6 B3u 6 B2u 0.289 0.347 0.378 0.378 0.396 0.454 0.454 0.524 9 Ag 10 Ag 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 4 B1g 0.783 0.796 0.881 0.897 0.910 0.910 0.951 0.951 5 B1g 12 Ag 13 Ag 5 B1u 3 B2g 3 B3g 9 B3u 9 B2u 0.967 1.025 1.089 1.129 1.129 1.154 1.237 1.252 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 16 Ag 11 B3u 1.252 1.487 1.487 1.492 1.544 1.553 1.787 1.787 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 4 B2g 4 B3g 1.887 1.906 2.160 2.277 2.286 2.286 2.477 2.477 18 Ag 19 Ag 7 B1g 20 Ag 13 B3u 13 B2u 5 B2g 5 B3g 2.618 2.726 2.750 2.750 2.985 2.987 2.987 3.288 2 Au 8 B1u 14 B3u 14 B2u 21 Ag 15 B2u 15 B3u 8 B1g 3.415 22 Ag Beta MOs, Unrestricted -- Occupied -- -11.241 -11.240 -11.240 -11.239 -1.148 -0.846 -0.846 -0.696 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.692 -0.536 -0.509 -0.509 -0.380 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.076 0.076 0.085 0.085 0.088 0.103 0.138 0.141 1 B2g 1 B3g 4 B3u 4 B2u 6 Ag 7 Ag 2 B1u 2 B1g 0.171 0.171 0.174 0.180 0.205 0.205 0.220 0.256 5 B3u 5 B2u 3 B1u 8 Ag 2 B2g 2 B3g 3 B1g 6 B3u 0.256 0.293 0.352 0.380 0.404 0.404 0.414 0.462 6 B2u 9 Ag 10 Ag 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 0.462 0.535 0.791 0.835 0.887 0.954 0.966 0.966 8 B2u 4 B1g 5 B1g 12 Ag 13 Ag 5 B1u 9 B3u 9 B2u 0.977 0.977 1.033 1.044 1.097 1.144 1.144 1.167 3 B2g 3 B3g 6 B1u 14 Ag 6 B1g 10 B3u 10 B2u 15 Ag 1.245 1.269 1.269 1.499 1.499 1.500 1.600 1.625 16 Ag 11 B3u 11 B2u 12 B3u 12 B2u 17 Ag 7 B1u 1 Au 1.844 1.844 1.903 1.913 2.169 2.316 2.316 2.326 4 B2g 4 B3g 18 Ag 19 Ag 7 B1g 13 B3u 13 B2u 20 Ag 2.522 2.522 2.662 2.762 2.762 2.767 3.005 3.005 5 B2g 5 B3g 2 Au 14 B3u 14 B2u 8 B1u 15 B3u 15 B2u 3.018 3.295 3.423 21 Ag 8 B1g 22 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.242093 0.550633 2 C -0.242093 0.550633 3 C -0.242093 0.550633 4 C -0.242093 0.550633 5 H 0.242093 -0.050633 6 H 0.242093 -0.050633 7 H 0.242093 -0.050633 8 H 0.242093 -0.050633 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -21.8160 XY -0.0000 YY -21.8160 XZ 0.0000 YZ 0.0000 ZZ -28.0295 Octopole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY -0.0000 YYY 0.0000 XXZ 0.0000 XYZ 0.0000 YYZ -0.0000 XZZ 0.0000 YZZ 0.0000 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -109.5969 XXXY -0.0000 XXYY -45.6336 XYYY -0.0000 YYYY -109.5969 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -31.5652 XYZZ -0.0000 YYZZ -31.5652 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.5868 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\6-31+G*\44(3)\emonino\TueMar2310:05:432021TueMar2310:05:432021\0\\#,HF,6-31+G*,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.656378\\@ Total job time: 86.57s(wall), 84.17s(cpu) Tue Mar 23 10:05:43 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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