Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp qchem CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_901.0 /mnt/beegfs/tmpdir/qchem901/ Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Q-Chem 5.2, Q-Chem, Inc., Pleasanton, CA (2019) Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Albrecht, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, Qingguo Feng, K. D. Fenk, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, G. Gidofalvi, J. Gomes, J. Gonthier, A. Gunina, D. Hait, M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, Kerwin Hui, B. C. Huynh, T.-C. Jagau, Hyunjun Ji, B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, E. Livshits, A. Luenser, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, J. A. Parkhill, Zheng Pei, T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, E. Ramos, D. R. Rehn, F. Rob, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, D. W. Small, T. Stauch, T. Stein, Yu-Chuan Su, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon Contributors to earlier versions of Q-Chem not listed above: R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, C. F. Williams, Q. Wu, X. Xu, W. Zhang Please cite Q-Chem as follows: Y. Shao et al., Mol. Phys. 113, 184-215 (2015) DOI: 10.1080/00268976.2014.952696 Q-Chem 5.2.1 for Intel X86 EM64T Linux Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans). http://arma.sourceforge.net/ Q-Chem begins on Wed Mar 3 10:34:54 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem901// 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-B2PLYP $end $molecule 0 3 C -0.78248546 -0.67208001 0.00000000 C 0.78248546 -0.67208001 0.00000000 C -0.78248546 0.67208001 0.00000000 C 0.78248546 0.67208001 0.00000000 H -1.54227765 -1.43404123 -0.00000000 H 1.54227765 -1.43404123 0.00000000 H -1.54227765 1.43404123 0.00000000 H 1.54227765 1.43404123 -0.00000000 $end $rem JOBTYPE = sp METHOD = B2PLYP BASIS = aug-cc-pVTZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 8 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE MEM_STATIC = 2000 AO2MO_DISK = 1000 $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 0.7824854600 0.6720800100 -0.0000000000 2 C -0.7824854600 0.6720800100 0.0000000000 3 C 0.7824854600 -0.6720800100 -0.0000000000 4 C -0.7824854600 -0.6720800100 0.0000000000 5 H 1.5422776500 1.4340412300 -0.0000000000 6 H -1.5422776500 1.4340412300 0.0000000000 7 H 1.5422776500 -1.4340412300 -0.0000000000 8 H -1.5422776500 -1.4340412300 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 98.83857161 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVTZ There are 92 shells and 276 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 1956 MB MEM_STATIC part 2000 MB Distance Matrix (Angstroms) C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) C ( 2) 1.564971 C ( 3) 1.344160 2.062983 C ( 4) 2.062983 1.344160 1.564971 H ( 5) 1.076043 2.446448 2.238980 3.136920 H ( 6) 2.446448 1.076043 3.136920 2.238980 3.084555 H ( 7) 2.238980 3.136920 1.076043 2.446448 2.868082 4.211933 H ( 8) 3.136920 2.238980 2.446448 1.076043 4.211933 2.868082 H ( 7) H ( 8) 3.084555 A cutoff of 1.0D-12 yielded 4260 shell pairs There are 38516 function pairs ( 51904 Cartesian) Smallest overlap matrix eigenvalue = 3.19E-06 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000022 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 28.000000 electrons ----------------------------------------------------------------------- General SCF calculation program by Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, Bang C. Huynh ----------------------------------------------------------------------- Exchange: 0.5300 Hartree-Fock + 0.4700 B88 Correlation: 0.7300 LYP Using SG-1 standard quadrature grid A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.4281645362 1.23e-02 2 -154.3043781371 9.46e-04 3 -154.3248601859 6.80e-04 4 -154.3430366722 9.61e-05 5 -154.3434629750 1.19e-05 6 -154.3434734681 4.59e-06 7 -154.3434759006 1.22e-06 8 -154.3434761102 2.25e-07 9 -154.3434760269 4.59e-08 10 -154.3434761168 9.27e-09 11 -154.3434760980 1.83e-09 12 -154.3434761265 1.73e-09 13 -154.3434761214 1.20e-09 14 -154.3434761400 1.32e-09 15 -154.3434760600 4.75e-09 16 -154.3434760729 4.54e-09 17 -154.3434760966 9.73e-10 Convergence criterion met --------------------------------------- SCF time: CPU 133.26s wall 133.00s = 2.009803844 SCF energy in the final basis set = -154.3434760966 Total energy in the final basis set = -154.3434760966 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 8 0.003544 0.000818 2 0 8 0.000764 0.000173 3 0 8 0.001632 0.001454 4 1 7 0.000212 0.000165 5 4 4 0.000066 0.000032 6 5 3 0.000346 0.000326 7 6 2 0.000109 0.000102 8 7 1 0.000020 0.000016 9 7 1 0.000006 0.000003 10 8 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.9095 Total energy for state 1: -154.37689835 au : 0.0318 S( 1) --> V( 1) amplitude = 0.1533 alpha S( 2) --> S( 1) amplitude = 0.9713 alpha Excited state 2: excitation energy (eV) = 0.6151 Total energy for state 2: -154.32087199 au : 2.0200 S( 1) --> S( 1) amplitude = 0.6729 alpha S( 2) --> V( 1) amplitude = 0.6972 alpha S( 2) --> V( 13) amplitude = 0.2017 alpha Excited state 3: excitation energy (eV) = 1.8664 Total energy for state 3: -154.27488851 au : 0.0284 S( 1) --> S( 1) amplitude = 0.7223 alpha S( 2) --> V( 1) amplitude = -0.6694 alpha Excited state 4: excitation energy (eV) = 3.5387 Total energy for state 4: -154.21343068 au : 0.0454 S( 1) --> V( 1) amplitude = 0.9393 alpha S( 1) --> V( 13) amplitude = 0.2478 alpha S( 2) --> S( 1) amplitude = -0.1845 alpha Excited state 5: excitation energy (eV) = 3.5563 Total energy for state 5: -154.21278551 au : 1.0114 S( 2) --> S( 2) amplitude = 0.9689 alpha S( 2) --> V( 14) amplitude = 0.2319 alpha Excited state 6: excitation energy (eV) = 3.8773 Total energy for state 6: -154.20098792 au : 1.0118 S( 2) --> V( 2) amplitude = 0.9192 alpha S( 2) --> V( 7) amplitude = 0.3292 alpha Excited state 7: excitation energy (eV) = 3.9797 Total energy for state 7: -154.19722640 au : 1.0120 S( 2) --> V( 3) amplitude = 0.9511 alpha S( 2) --> V( 9) amplitude = 0.2742 alpha Excited state 8: excitation energy (eV) = 4.4768 Total energy for state 8: -154.17895558 au : 1.0226 D( 13) --> S( 1) amplitude = -0.9687 --------------------------------------------------- Setting up for CIS(D) SETman timing summary (seconds) CPU time 426.31s System time 0.00s Wall time 429.09s Algorithm is semi-direct Memory given = 1998 MB Disk given = 1000 MB MP2 correlation energy = -0.8374278099 au Total ground state energy = -155.1809039065 au --------------------------------------------------- CIS(D) Excitation Energies --------------------------------------------------- CIS(D) excitation energy for state 1 = -0.7665 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 0.0000 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 -0.7665 0.0000 15.1754 2.9282 2.8265 3.9551 4.8416 5.6912 8.3317 by state number 2 -0.7665 by state number 3 -0.7665 by state number 4 -0.7665 by state number 5 -0.7665 by state number 6 -0.7665 by state number 7 -0.7665 by state number 8 -0.7665 CIS(D) excitation energy for state 2 = 15.1627 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.05 0.01 0.01 0.00 0.00 0.01 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -0.8523 0.0000 2.9162 2.7783 3.9197 4.8149 5.6716 8.3138 15.1627 0.0000 15.1627 15.1627 15.1627 15.1627 15.1627 15.1627 by state number 1 15.1627 by state number 3 15.1627 by state number 4 15.1627 by state number 5 15.1627 by state number 6 15.1627 by state number 7 15.1627 by state number 8 15.1627 CIS(D) excitation energy for state 3 = 2.9063 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.05 0.00 0.00 0.03 0.01 0.00 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -0.9284 2.9063 0.0000 2.7374 2.9063 2.9063 2.9063 2.9063 2.9063 15.1523 0.0000 2.9063 3.8898 4.7924 5.6551 8.2988 by state number 1 2.9063 by state number 2 2.9063 by state number 4 2.9063 by state number 5 2.9063 by state number 6 2.9063 by state number 7 2.9063 by state number 8 2.9063 CIS(D) excitation energy for state 4 = 2.6808 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.00 0.00 0.57 0.04 0.04 0.01 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.0394 2.6808 2.6808 0.0000 2.6803 2.6808 2.6808 2.6808 2.6808 15.1381 2.8929 0.0000 3.8488 4.7614 5.6325 8.2781 by state number 1 2.6808 by state number 2 2.6808 by state number 3 2.6808 by state number 5 2.6803 by state number 6 2.6808 by state number 7 2.6808 by state number 8 2.6808 CIS(D) excitation energy for state 5 = 3.8479 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.02 0.57 0.00 0.05 0.02 0.07 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.0406 3.8479 2.8928 2.6797 0.0000 3.8479 3.8479 3.8478 3.8479 15.1379 3.8479 3.8483 0.0000 4.7611 5.6322 8.2779 by state number 1 3.8479 by state number 2 3.8479 by state number 3 3.8479 by state number 4 3.8483 by state number 6 3.8479 by state number 7 3.8479 by state number 8 3.8478 CIS(D) excitation energy for state 6 = 4.7550 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.01 0.06 0.02 0.00 0.43 0.03 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.0633 4.7550 2.8902 2.6690 3.8397 0.0000 4.7549 4.7550 4.7550 15.1352 4.7550 4.7550 4.7550 0.0000 5.6280 8.2738 by state number 1 4.7550 by state number 2 4.7550 by state number 3 4.7550 by state number 4 4.7550 by state number 5 4.7550 by state number 7 4.7549 by state number 8 4.7550 CIS(D) excitation energy for state 7 = 5.6264 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.00 0.05 0.02 0.37 0.00 0.33 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.0706 5.6264 2.8894 2.6655 3.8371 4.7529 0.0000 5.6260 5.6264 15.1343 5.6264 5.6264 5.6264 5.6266 0.0000 8.2729 by state number 1 5.6264 by state number 2 5.6264 by state number 3 5.6264 by state number 4 5.6264 by state number 5 5.6264 by state number 6 5.6266 by state number 8 5.6260 CIS(D) excitation energy for state 8 = 8.2662 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.00 0.01 0.01 0.07 0.02 0.33 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.1069 8.2662 2.8853 2.6480 3.8243 4.7436 5.6191 0.0000 8.2662 15.1301 8.2662 8.2662 8.2662 8.2662 8.2665 0.0000 by state number 1 8.2662 by state number 2 8.2662 by state number 3 8.2662 by state number 4 8.2662 by state number 5 8.2662 by state number 6 8.2662 by state number 7 8.2665 --------------------------------------------------- ------------------------------------------------------------------------------ CIS(D) : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Grand Totals 0.1436E+04 0.3423E-02 0.1692E+04 ------------------------------------------------------------------------------ -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.640 -10.640 -10.639 -10.639 -1.012 -0.799 -0.718 -0.606 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.603 -0.474 -0.466 -0.464 -0.385 -0.278 -0.190 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.013 0.021 0.022 0.038 0.066 0.076 0.078 0.085 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 6 Ag 5 B3u 0.087 0.089 0.092 0.095 0.105 0.110 0.116 0.117 7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 8 Ag 6 B3u 6 B2u 0.136 0.150 0.177 0.179 0.190 0.208 0.230 0.230 2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.235 0.253 0.268 0.275 0.285 0.288 0.291 0.291 3 B1u 10 Ag 7 B1g 9 B3u 3 B2g 9 B2u 11 Ag 4 B1u 0.292 0.308 0.334 0.340 0.344 0.348 0.349 0.384 3 B3g 8 B1g 10 B3u 4 B3g 12 Ag 3 Au 4 B2g 10 B2u 0.389 0.396 0.416 0.416 0.430 0.436 0.442 0.446 13 Ag 11 B3u 9 B1g 12 B3u 11 B2u 5 B1u 14 Ag 12 B2u 0.448 0.464 0.464 0.465 0.487 0.506 0.517 0.520 4 Au 13 B2u 13 B3u 10 B1g 6 B1u 5 Au 5 B2g 11 B1g 0.532 0.548 0.583 0.595 0.624 0.654 0.661 0.670 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 16 Ag 15 B2u 0.675 0.677 0.678 0.691 0.720 0.755 0.769 0.794 14 B1g 6 B2g 15 B3u 6 B3g 17 Ag 16 B3u 6 Au 7 B1u 0.811 0.817 0.824 0.852 0.856 0.858 0.858 0.871 8 B1u 15 B1g 16 B2u 7 B3g 7 B2g 18 Ag 17 B3u 17 B2u 0.886 0.890 0.929 0.935 0.940 0.948 0.966 0.970 16 B1g 19 Ag 20 Ag 8 B2g 9 B1u 8 B3g 18 B3u 18 B2u 0.979 1.019 1.020 1.021 1.025 1.044 1.063 1.086 17 B1g 21 Ag 19 B3u 19 B2u 10 B1u 7 Au 22 Ag 20 B2u 1.087 1.104 1.104 1.122 1.130 1.161 1.161 1.164 18 B1g 8 Au 20 B3u 9 B2g 9 B3g 10 B3g 10 B2g 19 B1g 1.177 1.197 1.243 1.248 1.291 1.299 1.305 1.322 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 22 B3u 24 Ag 1.333 1.357 1.381 1.428 1.432 1.442 1.451 1.482 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 12 B1u 11 B3g 1.489 1.562 1.583 1.584 1.612 1.621 1.668 1.685 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 11 Au 25 B2u 1.686 1.696 1.724 1.741 1.757 1.766 1.798 1.820 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 24 B1g 26 B3u 1.835 1.847 1.864 1.867 1.912 1.934 1.960 1.965 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 27 B2u 12 Au 1.966 2.030 2.039 2.104 2.105 2.137 2.198 2.225 26 B1g 14 B2g 29 Ag 14 B3g 28 B3u 28 B2u 13 Au 29 B2u 2.235 2.256 2.282 2.305 2.461 2.562 2.580 2.686 14 Au 27 B1g 28 B1g 29 B3u 30 Ag 15 B1u 30 B2u 29 B1g 2.797 2.804 2.840 2.877 2.932 2.957 2.984 3.003 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 15 B3g 17 B1u 3.020 3.024 3.054 3.112 3.129 3.131 3.155 3.243 33 Ag 31 B3u 15 Au 18 B1u 31 B2u 32 B3u 34 Ag 16 B2g 3.270 3.309 3.317 3.333 3.343 3.345 3.379 3.379 32 B2u 19 B1u 35 Ag 16 B3g 31 B1g 17 B3g 36 Ag 33 B3u 3.410 3.425 3.454 3.502 3.545 3.568 3.590 3.593 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 34 B3u 18 B3g 3.597 3.653 3.674 3.683 3.705 3.734 3.763 3.785 34 B2u 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 17 Au 35 B2u 3.833 3.854 3.866 3.867 3.888 3.905 3.972 3.973 36 B3u 19 B3g 36 B2u 39 Ag 34 B1g 20 B2g 40 Ag 37 B3u 3.987 4.005 4.016 4.076 4.121 4.124 4.162 4.169 35 B1g 20 B3g 38 B3u 37 B2u 21 B1u 18 Au 19 Au 38 B2u 4.257 4.297 4.366 4.390 4.393 4.419 4.424 4.433 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 20 Au 21 B2g 40 B2u 4.472 4.594 4.648 4.690 4.716 4.827 4.838 4.855 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 21 Au 22 B3g 4.867 4.873 4.940 4.954 4.983 5.049 5.166 5.265 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 43 Ag 42 B3u 5.278 5.326 5.465 5.480 5.513 5.529 5.609 5.812 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 43 B2u 45 Ag 5.869 5.881 5.970 6.165 6.183 6.523 6.720 6.740 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 45 B2u 44 B1g 7.442 14.355 16.576 17.009 17.044 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u Beta MOs, Unrestricted -- Occupied -- -10.632 -10.631 -10.631 -10.630 -0.980 -0.761 -0.686 -0.594 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.587 -0.465 -0.452 -0.376 -0.352 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.047 0.013 0.016 0.021 0.022 0.037 0.069 0.077 1 B2g 5 Ag 1 B3g 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.086 0.087 0.089 0.098 0.106 0.108 0.109 0.111 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 1 Au 2 B3g 8 Ag 0.115 0.117 0.149 0.180 0.188 0.193 0.197 0.211 6 B3u 6 B2u 5 B1g 7 B3u 8 B3u 7 B2u 2 Au 9 Ag 0.235 0.236 0.238 0.252 0.270 0.277 0.290 0.291 8 B2u 6 B1g 3 B1u 10 Ag 7 B1g 9 B3u 9 B2u 3 B2g 0.293 0.298 0.302 0.310 0.342 0.346 0.352 0.356 11 Ag 3 B3g 4 B1u 8 B1g 10 B3u 12 Ag 4 B3g 4 B2g 0.371 0.384 0.389 0.396 0.423 0.427 0.440 0.442 3 Au 10 B2u 13 Ag 11 B3u 12 B3u 9 B1g 11 B2u 14 Ag 0.447 0.452 0.455 0.466 0.469 0.471 0.501 0.506 5 B1u 12 B2u 4 Au 13 B3u 13 B2u 10 B1g 6 B1u 5 Au 0.526 0.528 0.542 0.550 0.584 0.595 0.624 0.656 11 B1g 5 B2g 5 B3g 12 B1g 14 B3u 13 B1g 15 Ag 14 B2u 0.662 0.672 0.680 0.681 0.689 0.710 0.727 0.757 16 Ag 15 B2u 14 B1g 15 B3u 6 B2g 6 B3g 17 Ag 16 B3u 0.787 0.812 0.824 0.829 0.833 0.856 0.859 0.861 6 Au 7 B1u 15 B1g 16 B2u 8 B1u 7 B3g 17 B3u 7 B2g 0.864 0.873 0.895 0.896 0.935 0.947 0.952 0.957 18 Ag 17 B2u 19 Ag 16 B1g 20 Ag 8 B2g 9 B1u 8 B3g 0.977 0.978 0.984 1.022 1.026 1.029 1.030 1.055 18 B3u 18 B2u 17 B1g 21 Ag 19 B3u 10 B1u 19 B2u 7 Au 1.065 1.087 1.088 1.108 1.109 1.140 1.148 1.169 22 Ag 18 B1g 20 B2u 20 B3u 8 Au 9 B2g 9 B3g 10 B3g 1.170 1.172 1.178 1.198 1.245 1.261 1.295 1.301 10 B2g 19 B1g 21 B3u 21 B2u 20 B1g 11 B1u 23 Ag 21 B1g 1.310 1.328 1.344 1.363 1.386 1.433 1.441 1.448 22 B3u 24 Ag 9 Au 22 B2u 23 B2u 25 Ag 10 Au 23 B3u 1.461 1.509 1.513 1.565 1.590 1.598 1.620 1.631 12 B1u 11 B3g 11 B2g 22 B1g 24 B3u 13 B1u 26 Ag 24 B2u 1.686 1.692 1.697 1.708 1.727 1.750 1.769 1.786 11 Au 25 B2u 25 B3u 12 B2g 27 Ag 23 B1g 12 B3g 14 B1u 1.806 1.823 1.853 1.863 1.869 1.878 1.919 1.944 24 B1g 26 B3u 13 B2g 13 B3g 26 B2u 25 B1g 28 Ag 27 B3u 1.970 1.973 1.976 2.045 2.045 2.110 2.115 2.142 27 B2u 12 Au 26 B1g 14 B2g 29 Ag 28 B3u 14 B3g 28 B2u 2.214 2.231 2.257 2.260 2.288 2.312 2.482 2.591 13 Au 29 B2u 27 B1g 14 Au 28 B1g 29 B3u 30 Ag 15 B1u 2.592 2.690 2.803 2.817 2.848 2.910 2.944 2.975 30 B2u 29 B1g 31 Ag 30 B3u 30 B1g 15 B2g 32 Ag 16 B1u 3.017 3.025 3.030 3.033 3.086 3.131 3.134 3.148 15 B3g 17 B1u 31 B3u 33 Ag 15 Au 18 B1u 31 B2u 32 B3u 3.168 3.265 3.281 3.319 3.334 3.348 3.352 3.365 34 Ag 16 B2g 32 B2u 35 Ag 19 B1u 31 B1g 16 B3g 17 B3g 3.384 3.395 3.432 3.444 3.473 3.518 3.556 3.576 36 Ag 33 B3u 33 B2u 17 B2g 20 B1u 18 B2g 32 B1g 37 Ag 3.602 3.605 3.612 3.670 3.694 3.701 3.728 3.744 34 B3u 34 B2u 18 B3g 19 B2g 33 B1g 35 B3u 16 Au 38 Ag 3.772 3.792 3.844 3.872 3.875 3.882 3.903 3.933 17 Au 35 B2u 36 B3u 39 Ag 19 B3g 36 B2u 34 B1g 20 B2g 3.974 3.978 4.006 4.018 4.021 4.079 4.131 4.150 37 B3u 40 Ag 35 B1g 38 B3u 20 B3g 37 B2u 21 B1u 18 Au 4.177 4.181 4.270 4.301 4.377 4.396 4.400 4.435 38 B2u 19 Au 36 B1g 39 B3u 39 B2u 37 B1g 40 B3u 40 B2u 4.437 4.443 4.476 4.599 4.651 4.705 4.719 4.828 21 B2g 20 Au 38 B1g 41 Ag 22 B1u 21 B3g 22 B2g 42 Ag 4.841 4.864 4.869 4.885 4.940 4.954 5.001 5.052 21 Au 22 B3g 39 B1g 23 B1u 41 B3u 41 B2u 22 Au 40 B1g 5.170 5.269 5.290 5.337 5.472 5.483 5.514 5.533 43 Ag 42 B3u 23 B2g 23 B3g 41 B1g 42 B2u 44 Ag 42 B1g 5.613 5.813 5.874 5.884 5.984 6.168 6.184 6.526 43 B2u 45 Ag 43 B3u 44 B3u 23 Au 44 B2u 43 B1g 45 B3u 6.722 6.744 7.444 14.363 16.583 17.017 17.053 45 B2u 44 B1g 45 B1g 46 Ag 46 B3u 46 B1g 46 B2u -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.509948 0.537102 2 C -0.509948 0.537102 3 C -0.509948 0.537102 4 C -0.509948 0.537102 5 H 0.509948 -0.037102 6 H 0.509948 -0.037102 7 H 0.509948 -0.037102 8 H 0.509948 -0.037102 -------------------------------------------------------- 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 -20.9229 XY 0.0000 YY -22.8232 XZ 0.0000 YZ -0.0000 ZZ -27.5663 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 -135.4438 XXXY 0.0000 XXYY -33.2697 XYYY 0.0000 YYYY -117.8246 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -33.0972 XYZZ -0.0000 YYZZ -30.4916 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.1376 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar311:12:302021WedMar311:12:302021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@ Total job time: 2255.82s(wall), 1995.83s(cpu) Wed Mar 3 11:12:30 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************