Running Job 1 of 1 AVDZ/CBD_sf_cis_6_31G_d.inp qchem AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_6_31G_d.inp_21657.0 /mnt/beegfs/tmpdir/qchem21657/ 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 Sat Jan 23 18:53:31 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem21657// 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-CIS $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 = HF BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $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-pVDZ There are 56 shells and 128 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 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 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.04E-05 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 -155.1272444610 2.75e-02 2 -153.5858978634 1.86e-03 3 -153.6286839832 4.87e-04 4 -153.6322968723 1.29e-04 5 -153.6324879949 4.28e-05 6 -153.6325264889 1.94e-05 7 -153.6325378066 6.36e-06 8 -153.6325391740 1.13e-06 9 -153.6325392124 2.55e-07 10 -153.6325392141 6.10e-08 11 -153.6325392203 1.46e-08 12 -153.6325392165 2.66e-09 13 -153.6325392186 5.60e-10 Convergence criterion met --------------------------------------- SCF time: CPU 5.56s wall 6.00s = 2.017753802 SCF energy in the final basis set = -153.6325392186 Total energy in the final basis set = -153.6325392186 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.018273 0.002269 2 0 20 0.011401 0.001675 3 0 20 0.004792 0.001012 4 0 20 0.002257 0.000537 5 0 20 0.001794 0.000778 6 5 15 0.001700 0.001090 7 7 13 0.000734 0.000444 8 10 10 0.000240 0.000140 9 17 3 0.000078 0.000047 10 17 3 0.000025 0.000013 11 19 1 0.000010 0.000002 12 20 0 0.000008 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.3031 Total energy for state 1: -153.68042752 au : 0.0829 S( 1) --> V( 4) amplitude = -0.2069 alpha S( 1) --> V( 17) amplitude = -0.1854 alpha S( 2) --> V( 2) amplitude = 0.8823 alpha S( 2) --> V( 12) amplitude = 0.3157 alpha Excited state 2: excitation energy (eV) = 0.1842 Total energy for state 2: -153.62577160 au : 2.0497 S( 1) --> V( 2) amplitude = 0.6433 alpha S( 1) --> V( 12) amplitude = 0.2514 alpha S( 2) --> V( 4) amplitude = -0.5744 alpha S( 2) --> V( 17) amplitude = -0.4124 alpha Excited state 3: excitation energy (eV) = 2.4177 Total energy for state 3: -153.54369109 au : 0.0549 S( 1) --> V( 2) amplitude = 0.6695 alpha S( 1) --> V( 12) amplitude = 0.2194 alpha S( 2) --> V( 4) amplitude = 0.6261 alpha S( 2) --> V( 17) amplitude = 0.3128 alpha Excited state 4: excitation energy (eV) = 3.8600 Total energy for state 4: -153.49068554 au : 1.0225 S( 2) --> S( 1) amplitude = 0.9323 alpha S( 2) --> V( 15) amplitude = 0.3327 alpha Excited state 5: excitation energy (eV) = 4.0452 Total energy for state 5: -153.48388138 au : 0.0946 S( 1) --> V( 4) amplitude = -0.7718 alpha S( 1) --> V( 17) amplitude = -0.5041 alpha S( 2) --> V( 2) amplitude = -0.3356 alpha Excited state 6: excitation energy (eV) = 4.2438 Total energy for state 6: -153.47658067 au : 1.0252 S( 2) --> S( 2) amplitude = 0.8414 alpha S( 2) --> V( 7) amplitude = -0.3823 alpha S( 2) --> V( 13) amplitude = 0.1986 alpha S( 2) --> V( 20) amplitude = 0.2327 alpha Excited state 7: excitation energy (eV) = 4.3408 Total energy for state 7: -153.47301633 au : 1.0242 S( 2) --> V( 1) amplitude = 0.9056 alpha S( 2) --> V( 8) amplitude = -0.3366 alpha S( 2) --> V( 14) amplitude = 0.1929 alpha Excited state 8: excitation energy (eV) = 4.8231 Total energy for state 8: -153.45529267 au : 1.0250 D( 11) --> V( 2) amplitude = 0.5754 D( 11) --> V( 12) amplitude = 0.2367 S( 2) --> V( 10) amplitude = 0.4255 alpha S( 2) --> V( 22) amplitude = -0.5856 alpha S( 2) --> V( 37) amplitude = -0.1859 alpha Excited state 9: excitation energy (eV) = 4.9648 Total energy for state 9: -153.45008800 au : 1.0215 S( 2) --> V( 6) amplitude = 0.9800 alpha Excited state 10: excitation energy (eV) = 5.0202 Total energy for state 10: -153.44805098 au : 1.0477 D( 13) --> V( 2) amplitude = 0.8411 D( 13) --> V( 12) amplitude = 0.2966 S( 2) --> S( 2) amplitude = -0.2804 alpha S( 2) --> V( 20) amplitude = 0.2179 alpha Excited state 11: excitation energy (eV) = 5.1017 Total energy for state 11: -153.44505501 au : 1.0242 S( 2) --> V( 3) amplitude = 0.9072 alpha S( 2) --> V( 11) amplitude = 0.3594 alpha Excited state 12: excitation energy (eV) = 5.3000 Total energy for state 12: -153.43776800 au : 1.0234 S( 2) --> S( 1) amplitude = -0.1689 alpha S( 2) --> V( 9) amplitude = 0.8948 alpha S( 2) --> V( 15) amplitude = 0.2899 alpha S( 2) --> V( 21) amplitude = -0.2006 alpha Excited state 13: excitation energy (eV) = 5.7033 Total energy for state 13: -153.42294688 au : 1.0232 S( 2) --> V( 5) amplitude = 0.9813 alpha Excited state 14: excitation energy (eV) = 5.7683 Total energy for state 14: -153.42055957 au : 1.0286 D( 13) --> V( 2) amplitude = 0.3331 S( 2) --> S( 2) amplitude = 0.3874 alpha S( 2) --> V( 7) amplitude = 0.6627 alpha S( 2) --> V( 20) amplitude = -0.4852 alpha Excited state 15: excitation energy (eV) = 6.3775 Total energy for state 15: -153.39816880 au : 1.0235 S( 2) --> V( 1) amplitude = 0.3598 alpha S( 2) --> V( 8) amplitude = 0.8873 alpha S( 2) --> V( 19) amplitude = -0.1735 alpha S( 2) --> V( 24) amplitude = -0.1868 alpha Excited state 16: excitation energy (eV) = 6.4176 Total energy for state 16: -153.39669826 au : 0.9990 S( 1) --> V( 4) amplitude = 0.1657 alpha S( 2) --> V( 2) amplitude = -0.3091 alpha S( 2) --> V( 12) amplitude = 0.9281 alpha Excited state 17: excitation energy (eV) = 6.5491 Total energy for state 17: -153.39186473 au : 1.0336 D( 12) --> V( 2) amplitude = -0.1822 S( 1) --> S( 1) amplitude = 0.8409 alpha S( 1) --> V( 15) amplitude = 0.3188 alpha S( 2) --> V( 3) amplitude = 0.2460 alpha S( 2) --> V( 11) amplitude = -0.2109 alpha Excited state 18: excitation energy (eV) = 6.5918 Total energy for state 18: -153.39029357 au : 1.0144 S( 2) --> V( 4) amplitude = 0.5206 alpha S( 2) --> V( 17) amplitude = -0.8272 alpha Excited state 19: excitation energy (eV) = 6.7253 Total energy for state 19: -153.38538733 au : 1.0711 D( 12) --> V( 2) amplitude = 0.8567 D( 12) --> V( 12) amplitude = 0.3248 D( 13) --> V( 22) amplitude = 0.1659 S( 1) --> S( 1) amplitude = 0.2467 alpha Excited state 20: excitation energy (eV) = 6.8176 Total energy for state 20: -153.38199764 au : 1.0352 D( 10) --> V( 2) amplitude = -0.1607 D( 13) --> V( 4) amplitude = -0.2325 D( 13) --> V( 17) amplitude = -0.1563 S( 1) --> S( 2) amplitude = 0.7352 alpha S( 1) --> V( 7) amplitude = -0.3988 alpha S( 1) --> V( 13) amplitude = 0.1809 alpha S( 1) --> V( 20) amplitude = 0.2131 alpha S( 2) --> V( 14) amplitude = 0.2402 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 33.95s System time 0.00s Wall time 39.39s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.261 -11.260 -11.259 -11.259 -1.192 -0.951 -0.855 -0.720 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.708 -0.566 -0.564 -0.552 -0.465 -0.343 -0.240 3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.037 0.043 0.043 0.058 0.116 0.123 0.131 0.132 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 5 B3u 1 Au 0.132 0.140 0.142 0.148 0.159 0.167 0.168 0.177 5 B2u 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.192 0.213 0.245 0.265 0.285 0.319 0.332 0.356 5 B1g 2 Au 7 B3u 7 B2u 8 B3u 9 Ag 6 B1g 8 B2u 0.361 0.383 0.411 0.421 0.428 0.431 0.448 0.454 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 3 B2g 3 B3g 0.468 0.471 0.514 0.517 0.527 0.573 0.577 0.603 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 11 B3u 10 B2u 11 B2u 0.603 0.619 0.623 0.636 0.637 0.689 0.691 0.691 9 B1g 4 B2g 4 B3g 12 B3u 13 Ag 5 B1u 10 B1g 12 B2u 0.704 0.726 0.762 0.769 0.820 0.829 0.835 0.843 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g 0.862 0.888 0.968 0.999 1.045 1.049 1.051 1.113 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 6 B2g 15 B2u 1.141 1.153 1.182 1.285 1.296 1.351 1.372 1.419 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.476 1.502 1.517 1.579 1.598 1.622 1.653 1.676 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.699 1.731 1.753 1.788 1.822 1.827 1.846 1.905 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 18 B2u 8 B3g 1.919 1.962 2.034 2.116 2.137 2.179 2.202 2.239 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.246 2.264 2.346 2.373 2.481 2.635 2.700 2.726 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B2u 2.732 2.755 2.771 2.885 3.013 3.454 3.587 3.653 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.434 23 B1g Beta MOs, Unrestricted -- Occupied -- -11.249 -11.249 -11.248 -11.248 -1.144 -0.893 -0.807 -0.695 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.693 -0.556 -0.534 -0.453 -0.382 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- 0.038 0.044 0.044 0.047 0.058 0.092 0.124 0.124 5 Ag 4 B3u 4 B2u 1 B2g 3 B1g 1 B3g 6 Ag 2 B1u 0.133 0.134 0.145 0.158 0.161 0.164 0.169 0.169 5 B3u 5 B2u 7 Ag 1 Au 4 B1g 2 B2g 6 B3u 6 B2u 0.180 0.192 0.199 0.250 0.272 0.303 0.324 0.330 8 Ag 5 B1g 2 B3g 7 B3u 7 B2u 8 B3u 9 Ag 2 Au 0.336 0.367 0.375 0.394 0.415 0.422 0.431 0.434 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 10 Ag 9 B2u 8 B1g 0.461 0.466 0.480 0.508 0.526 0.533 0.551 0.580 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 12 Ag 3 Au 11 B3u 0.581 0.616 0.626 0.639 0.645 0.651 0.655 0.703 10 B2u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 12 B2u 0.705 0.707 0.715 0.728 0.768 0.777 0.844 0.851 5 B1u 10 B1g 11 B1g 14 Ag 13 B3u 13 B2u 4 Au 12 B1g 0.857 0.875 0.887 0.927 0.972 1.007 1.056 1.090 5 B2g 6 B1u 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B2g 1.091 1.122 1.160 1.161 1.194 1.290 1.301 1.365 6 B3g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.397 1.462 1.509 1.510 1.521 1.592 1.615 1.629 6 Au 7 B1u 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 19 Ag 1.668 1.679 1.731 1.749 1.781 1.794 1.849 1.863 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 18 B3u 8 B2g 1.872 1.935 1.940 1.965 2.046 2.120 2.143 2.191 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 2.208 2.262 2.283 2.284 2.351 2.394 2.494 2.639 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.722 2.738 2.738 2.762 2.774 2.898 3.018 3.465 9 Au 21 B2u 21 B3u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 3.601 3.663 4.444 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.205349 0.579517 2 C 0.205349 0.579517 3 C 0.205349 0.579517 4 C 0.205349 0.579517 5 H -0.205349 -0.079517 6 H -0.205349 -0.079517 7 H -0.205349 -0.079517 8 H -0.205349 -0.079517 -------------------------------------------------------- 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 -20.7234 XY 0.0000 YY -22.7866 XZ 0.0000 YZ 0.0000 ZZ -28.1376 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 -134.1328 XXXY 0.0000 XXYY -32.2292 XYYY 0.0000 YYYY -117.2622 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.1365 XYZZ 0.0000 YYZZ -30.7357 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -37.8925 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\SatJan2318:54:162021SatJan2318:54:162021\0\\#,HF,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\\HF=-153.632539\\@ Total job time: 45.43s(wall), 39.64s(cpu) Sat Jan 23 18:54:16 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************