Running Job 1 of 1 AVDZ/CBD_sf_adc3_avdz.inp qchem AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_adc3_avdz.inp_40967.0 /mnt/beegfs/tmpdir/qchem40967/ 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 10:11:53 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem40967// 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-ADC3 $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(3) BASIS = aug-cc-pVDZ MEM_TOTAL = 4000 MEM_STATIC = 100 SF_STATES = [2,2,0,0,0,0,0,0] 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 Requested basis set is aug-cc-pVDZ There are 56 shells and 128 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 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.01E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons 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 -155.1837102405 5.53E-02 2 -153.6253389517 3.45E-03 3 -153.6672805451 8.52E-04 4 -153.6707343673 2.40E-04 5 -153.6709465520 3.62E-05 6 -153.6709841573 7.42E-06 7 -153.6709950263 2.83E-06 8 -153.6709996081 1.02E-06 9 -153.6710003757 1.72E-07 10 -153.6710004031 2.93E-08 11 -153.6710004057 8.68E-09 Convergence criterion met --------------------------------------- = 2.0173 SCF time: CPU 6.40 s wall 6.61 s SCF energy in the final basis set = -153.67100041 Total energy in the final basis set = -153.67100041 ================================================================================ | | | 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 -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u 4.440 32 Ag Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.690 -0.536 -0.507 -0.507 -0.385 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 3.681 3.681 4.449 23 B3u 23 B2u 32 Ag -------------------------------------------------------------------------------- HF Summary -------------------------------------------------------------------------------- Energy: -153.6710004057 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 91.813159, 91.813159, 20.760391] Total [a.u.]: 204.386708 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(2) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.5271660235 a.u. Total energy: -154.1981664291 a.u. Dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] Total dipole [Debye]: 0.000000 [a.u.]: [ 92.167399, 92.167399, 20.656354] Total [a.u.]: 204.991151 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- MP(3) Summary -------------------------------------------------------------------------------- MP energy contribution: -0.0290162150 a.u. Total energy: -154.2271826441 a.u. -------------------------------------------------------------------------------- Starting Davidson for excited states of irrep Ag ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 2.886e-01 4.099e-01 0.1523 n n Guess. 1 4 0 1.524e-01 2.177e-01 0.0211 n n 2 6 0 4.827e-02 6.943e-02 -0.0053 n n 3 8 0 1.740e-02 2.550e-02 -0.0086 n n 4 10 0 4.852e-03 6.895e-03 -0.0089 n n 5 4 0 1.742e-03 2.626e-03 -0.0090 n n Subspace collapsed. 6 6 0 6.439e-04 9.234e-04 -0.0090 n n 7 8 0 2.416e-04 3.633e-04 -0.0090 n n 8 10 0 7.484e-05 1.113e-04 -0.0090 n n 9 4 0 3.045e-05 4.482e-05 -0.0090 n n Subspace collapsed. 10 6 0 1.355e-05 1.925e-05 -0.0090 n n 11 8 0 4.632e-06 6.599e-06 -0.0090 n n 12 10 0 1.848e-06 2.670e-06 -0.0090 n n 13 4 1 7.075e-07 1.121e-06 -0.0090 n y Subspace collapsed. 14 6 2 3.326e-07 5.358e-07 -0.0090 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = -0.0090 a.u. (converged) State 1: excitation energy = -0.0057 a.u. (converged) ------------------------------------------------------------ Starting Davidson for excited states of irrep B1g ... -------------------------------------------------------------------------------- It NVec Conv Avg. Norm Max. Norm Conv. states Remark -------------------------------------------------------------------------------- 2 0 3.013e-01 4.317e-01 0.2012 n n Guess. 1 4 0 1.226e-01 1.765e-01 0.0770 n n 2 6 0 4.594e-02 7.277e-02 0.0551 n n 3 8 0 1.972e-02 3.200e-02 0.0496 n n 4 10 0 6.500e-03 1.169e-02 0.0489 n n 5 4 0 2.641e-03 4.929e-03 0.0488 n n Subspace collapsed. 6 6 0 1.288e-03 2.465e-03 0.0488 n n 7 8 0 4.633e-04 8.833e-04 0.0488 n n 8 10 0 1.649e-04 3.171e-04 0.0488 n n 9 4 0 5.491e-05 1.041e-04 0.0488 n n Subspace collapsed. 10 6 0 2.831e-05 5.366e-05 0.0488 n n 11 8 0 9.164e-06 1.710e-05 0.0488 n n 12 10 0 4.157e-06 8.033e-06 0.0488 n n 13 4 1 1.503e-06 2.908e-06 0.0488 n y Subspace collapsed. 14 6 1 8.681e-07 1.707e-06 0.0488 n y 15 8 2 2.291e-07 4.482e-07 0.0488 y y Converged. -------------------------------------------------------------------------------- Davidson Summary: ------------------------------------------------------------ State 0: excitation energy = 0.0488 a.u. (converged) State 1: excitation energy = 0.0600 a.u. (converged) ------------------------------------------------------------ -------------------------------------------------------------------------------- Excited State Summary -------------------------------------------------------------------------------- Performing a spin-flip ADC calculation -------------------------------------------------------------------------------- Excited state 1 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 1 (-) B1g R^2 = 5.35758e-07 Total energy: -154.2361527267 a.u. Excitation energy: -0.244088 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9488, V2^2 = 0.0512 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B2g) B 0.5824 1 (B3g) A 1 (B3g) B -0.5824 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 2 (Ag) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) B1g R^2 = 3.94128e-07 Total energy: -154.2329190013 a.u. Excitation energy: -0.156094 eV Osc. strength: -0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9268, V2^2 = 0.0732 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B3g) B -0.5849 1 (B2g) A 1 (B2g) B -0.5849 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 3 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 2 (-) Ag R^2 = 4.48227e-07 Total energy: -154.1784311134 a.u. Excitation energy: 1.326597 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.8656, V2^2 = 0.1344 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B2g) A 1 (B3g) B 0.5848 1 (B3g) A 1 (B2g) B -0.5848 ------------------------------------------------------------- ---------------------------------------------------------------------------- Excited state 4 (B1g) [converged] ---------------------------------------------------------------------------- Term symbol: 3 (-) Ag R^2 = 9.54474e-08 Total energy: -154.1671523645 a.u. Excitation energy: 1.633507 eV Osc. strength: 0.000000 Trans. dip. moment [a.u.]: [ -0.000000, -0.000000, -0.000000] [a.u.]: [ 0.000000, 0.000000, 0.000000] V1^2 = 0.9259, V2^2 = 0.0741 Important amplitudes: occ i occ j vir a vir b v ------------------------------------------------------------- 1 (B3g) A 1 (B2g) B -0.6085 1 (B2g) A 1 (B3g) B -0.6085 ------------------------------------------------------------- ---------------------------------------------------------------------------- -------------------------------------------------------------------------------- Time of ADC calculation: CPU 313.45 s wall 3462.71 s ================================================================================ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 5 Ag 1 B1u 1 B1g 3 B3u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 6 Ag 4 B3u 4 B2u 7 Ag 2 B1u 2 B1g 5 B3u 5 B2u 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 3 B1u 8 Ag 2 B2g 2 B3g 9 Ag 6 B3u 6 B2u 10 Ag 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 3 B1g 4 B1u 7 B3u 7 B2u 11 Ag 8 B3u 8 B2u 12 Ag 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 3 B2g 3 B3g 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 14 Ag 1 Au 6 B1u 15 Ag 10 B2u 10 B3u 11 B3u 11 B2u 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 4 B3g 4 B2g 16 Ag 6 B1g 12 B3u 12 B2u 17 Ag 7 B1u 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 18 Ag 7 B1g 13 B3u 13 B2u 8 B1u 2 Au 19 Ag 5 B2g 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 5 B3g 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 6 B3g 15 B3u 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 10 B1u 3 Au 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 11 B1u 16 B3u 16 B2u 24 Ag 17 B3u 17 B2u 10 B1g 25 Ag 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 11 B1g 7 B2g 7 B3g 26 Ag 18 B3u 18 B2u 8 B2g 8 B3g 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 4 Au 20 B3u 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 20 B2u 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 14 B1u 21 B2u 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 23 B3u 23 B2u 4.440 32 Ag Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 1 Ag 1 B3u 1 B2u 2 Ag 3 Ag 2 B3u 2 B2u 4 Ag -0.690 -0.536 -0.507 -0.507 -0.385 5 Ag 1 B1g 3 B3u 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 6 Ag 4 B3u 4 B2u 7 Ag 1 B2g 1 B3g 2 B1u 2 B1g 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 5 B3u 5 B2u 8 Ag 3 B1u 9 Ag 6 B3u 6 B2u 10 Ag 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 2 B2g 2 B3g 3 B1g 7 B3u 7 B2u 11 Ag 4 B1u 12 Ag 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 8 B3u 8 B2u 13 Ag 5 B1u 9 B3u 9 B2u 4 B1g 5 B1g 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 3 B2g 3 B3g 14 Ag 1 Au 15 Ag 6 B1u 10 B2u 10 B3u 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 11 B3u 11 B2u 16 Ag 6 B1g 4 B3g 4 B2g 12 B3u 12 B2u 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 17 Ag 7 B1u 18 Ag 7 B1g 13 B3u 13 B2u 2 Au 19 Ag 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 5 B2g 5 B3g 8 B1u 9 B1u 14 B2u 14 B3u 8 B1g 6 B2g 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 6 B3g 15 B3u 15 B2u 20 Ag 21 Ag 22 Ag 23 Ag 9 B1g 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 10 B1u 3 Au 11 B1u 16 B3u 16 B2u 24 Ag 10 B1g 17 B3u 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 17 B2u 25 Ag 11 B1g 26 Ag 7 B2g 7 B3g 18 B3u 18 B2u 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 8 B2g 8 B3g 12 B1u 13 B1u 19 B2u 19 B3u 12 B1g 27 Ag 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 20 B3u 20 B2u 4 Au 28 Ag 9 B2g 9 B3g 13 B1g 29 Ag 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 14 B1u 21 B2u 21 B3u 30 Ag 22 B3u 22 B2u 14 B1g 31 Ag 3.681 3.681 4.449 23 B3u 23 B2u 32 Ag -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.206716 0.581044 2 C 0.206716 0.581044 3 C 0.206716 0.581044 4 C 0.206716 0.581044 5 H -0.206716 -0.081044 6 H -0.206716 -0.081044 7 H -0.206716 -0.081044 8 H -0.206716 -0.081044 -------------------------------------------------------- Sum of atomic charges = 0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z -0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -21.7353 XY 0.0000 YY -21.7353 XZ -0.0000 YZ -0.0000 ZZ -27.9234 Octopole Moments (Debye-Ang^2) XXX -0.0000 XXY 0.0000 XYY -0.0000 YYY -0.0000 XXZ -0.0000 XYZ -0.0000 YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 ZZZ -0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -108.7160 XXXY 0.0000 XXYY -45.7452 XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -30.9926 XYZZ 0.0000 YYZZ -30.9926 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -36.6565 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\TueMar2311:09:442021TueMar2311:09:442021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@ Total job time: 3470.81s(wall), 320.93s(cpu) Tue Mar 23 11:09:44 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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