Running Job 1 of 1 CBD_sf_cis_d_avdz.inp qchem CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_cis_d_avdz.inp_8938.0 /mnt/beegfs/tmpdir/qchem8938/ 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 10 10:59:59 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem8938// 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 Core orbitals will be frozen Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS(D) $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 = CIS(D) BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 SPIN_FLIP = TRUE CIS_N_ROOTS = 8 UNRESTRICTED = TRUE RPA = FALSE MEM_TOTAL = 10000 MEM_STATIC = 5000 AO2MO_DISK = 4000 $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 10000 MB Mega-Array Size 4888 MB MEM_STATIC part 5000 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 -153.5858978693 1.86e-03 3 -153.6286839888 4.87e-04 4 -153.6322968724 1.29e-04 5 -153.6324879933 4.28e-05 6 -153.6325264834 1.94e-05 7 -153.6325378078 6.36e-06 8 -153.6325391743 1.13e-06 9 -153.6325392135 2.55e-07 10 -153.6325392159 6.10e-08 11 -153.6325392172 1.46e-08 12 -153.6325392177 2.62e-09 13 -153.6325392135 6.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 6.29s wall 6.00s = 2.017753802 SCF energy in the final basis set = -153.6325392135 Total energy in the final basis set = -153.6325392135 Spin-flip UCIS calculation will be performed Using Frozen Core approximation: 4 lowest orbitals not used CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 8 0.009327 0.002437 2 0 8 0.004212 0.001147 3 0 8 0.005361 0.002975 4 0 8 0.003452 0.002060 5 0 8 0.000726 0.000433 6 0 8 0.000303 0.000140 7 2 6 0.000110 0.000072 8 6 2 0.000034 0.000025 9 6 2 0.000010 0.000005 10 7 1 0.000004 0.000001 11 8 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.3024 Total energy for state 1: -153.68040148 au : 0.0829 S( 5) --> V( 4) amplitude = 0.2069 alpha S( 5) --> V( 17) amplitude = -0.1854 alpha S( 6) --> V( 2) amplitude = 0.8823 alpha S( 6) --> V( 12) amplitude = 0.3157 alpha Excited state 2: excitation energy (eV) = 0.1849 Total energy for state 2: -153.62574602 au : 2.0497 S( 5) --> V( 2) amplitude = 0.6433 alpha S( 5) --> V( 12) amplitude = 0.2513 alpha S( 6) --> V( 4) amplitude = 0.5745 alpha S( 6) --> V( 17) amplitude = -0.4124 alpha Excited state 3: excitation energy (eV) = 2.4177 Total energy for state 3: -153.54368987 au : 0.0549 S( 5) --> V( 2) amplitude = 0.6695 alpha S( 5) --> V( 12) amplitude = 0.2194 alpha S( 6) --> V( 4) amplitude = -0.6261 alpha S( 6) --> V( 17) amplitude = 0.3128 alpha Excited state 4: excitation energy (eV) = 3.8601 Total energy for state 4: -153.49068465 au : 1.0224 S( 6) --> S( 1) amplitude = 0.9323 alpha S( 6) --> V( 15) amplitude = 0.3327 alpha Excited state 5: excitation energy (eV) = 4.0455 Total energy for state 5: -153.48387152 au : 0.0946 S( 5) --> V( 4) amplitude = 0.7718 alpha S( 5) --> V( 17) amplitude = -0.5041 alpha S( 6) --> V( 2) amplitude = -0.3355 alpha Excited state 6: excitation energy (eV) = 4.2439 Total energy for state 6: -153.47657790 au : 1.0252 S( 6) --> S( 2) amplitude = 0.8415 alpha S( 6) --> V( 7) amplitude = 0.3823 alpha S( 6) --> V( 13) amplitude = -0.1986 alpha S( 6) --> V( 20) amplitude = -0.2327 alpha Excited state 7: excitation energy (eV) = 4.3409 Total energy for state 7: -153.47301542 au : 1.0242 S( 6) --> V( 1) amplitude = 0.9057 alpha S( 6) --> V( 8) amplitude = -0.3367 alpha S( 6) --> V( 14) amplitude = -0.1929 alpha Excited state 8: excitation energy (eV) = 4.9649 Total energy for state 8: -153.45008322 au : 1.0215 S( 6) --> V( 6) amplitude = 0.9800 alpha --------------------------------------------------- Setting up for CIS(D) SETman timing summary (seconds) CPU time 25.28s System time 0.00s Wall time 25.98s Algorithm is semi-direct Memory given = 703 MB Disk given = 4000 MB MP2 correlation energy = -0.5204738217 au Total ground state energy = -154.1530130352 au --------------------------------------------------- CIS(D) Excitation Energies --------------------------------------------------- CIS(D) excitation energy for state 1 = -1.2106 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.06 0.00 0.00 0.00 0.00 0.03 0.05 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 0.0000 -2.0846 -1.2106 -1.2106 -1.2106 -2.3613 -1.2106 -1.2106 0.0000 -1.2106 2.0585 4.9507 36.2370 -1.2106 6.5142 3.6057 by state number 2 -1.2106 by state number 3 -1.2106 by state number 4 -1.2106 by state number 5 -1.2106 by state number 6 -1.2106 by state number 7 -1.2106 by state number 8 -1.2106 CIS(D) excitation energy for state 2 = -2.1311 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.08 0.00 0.05 0.07 0.03 0.76 0.01 0.02 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.1311 0.0000 -2.1311 -2.1312 -2.1311 -2.3627 -2.1311 -2.1311 -1.2646 0.0000 2.0249 4.9187 36.1659 -2.1310 6.4505 3.5619 by state number 1 -2.1311 by state number 3 -2.1311 by state number 4 -2.1312 by state number 5 -2.1311 by state number 6 -2.1310 by state number 7 -2.1311 by state number 8 -2.1311 CIS(D) excitation energy for state 3 = 1.9720 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.02 0.04 0.00 0.23 0.01 0.04 0.02 0.05 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.3522 -2.2048 0.0000 1.9718 1.9720 -2.3644 1.9720 1.9727 1.9720 1.9720 0.0000 4.8686 36.0494 1.9720 6.3485 3.4918 by state number 1 1.9720 by state number 2 1.9720 by state number 4 1.9718 by state number 5 1.9720 by state number 6 1.9720 by state number 7 1.9720 by state number 8 1.9727 CIS(D) excitation energy for state 4 = 4.8343 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.07 0.30 0.00 0.00 0.01 0.00 0.03 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4135 -2.2550 1.9360 0.0000 4.8343 -2.3658 4.8343 3.4448 4.8343 4.8343 4.8345 0.0000 35.9670 4.8343 6.2782 4.8343 by state number 1 4.8343 by state number 2 4.8343 by state number 3 4.8345 by state number 5 4.8343 by state number 6 4.8343 by state number 7 4.8343 by state number 8 4.8343 CIS(D) excitation energy for state 5 = 35.9559 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 0.03 0.01 0.12 0.00 0.07 0.00 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4216 -2.2615 1.9315 4.8298 0.0000 -2.3660 6.2688 3.4385 35.9559 35.9559 35.9559 35.9559 0.0000 35.9559 35.9559 35.9559 by state number 1 35.9559 by state number 2 35.9559 by state number 3 35.9559 by state number 4 35.9559 by state number 6 35.9559 by state number 7 35.9559 by state number 8 35.9559 CIS(D) excitation energy for state 6 = -2.3662 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.00 2.07 0.02 0.00 0.01 0.00 0.00 0.21 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -2.3662 -2.3666 -2.3662 -2.3662 -2.3662 0.0000 -2.3662 -2.3664 -1.4305 -2.2682 1.9265 4.8250 35.9439 0.0000 6.2588 3.4320 by state number 1 -2.3662 by state number 2 -2.3666 by state number 3 -2.3662 by state number 4 -2.3662 by state number 5 -2.3662 by state number 7 -2.3662 by state number 8 -2.3664 CIS(D) excitation energy for state 7 = 6.2539 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.03 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4348 -2.2722 1.9240 4.8226 6.2539 -2.3663 0.0000 3.4284 6.2539 6.2539 6.2539 6.2539 35.9381 6.2539 0.0000 6.2539 by state number 1 6.2539 by state number 2 6.2539 by state number 3 6.2539 by state number 4 6.2539 by state number 5 6.2539 by state number 6 6.2539 by state number 8 6.2539 CIS(D) excitation energy for state 8 = 3.4067 eV Mixing theta caused by each excited state 1 2 3 4 5 6 7 8 0.05 0.06 6.59 0.07 0.02 0.18 0.02 0.00 Estimated CIS(D) corrected by each excited state 1 2 3 4 5 6 7 8 -1.4632 -2.2949 1.9085 3.4067 3.4067 -2.3672 3.4067 0.0000 3.4068 3.4068 3.4061 4.8073 35.8994 3.4070 6.2217 0.0000 by state number 1 3.4068 by state number 2 3.4068 by state number 3 3.4061 by state number 4 3.4067 by state number 5 3.4067 by state number 6 3.4070 by state number 7 3.4067 --------------------------------------------------- ------------------------------------------------------------------------------ CIS(D) : Timing summary (seconds) ------------------------------------------------------------------------------ job step cpu (% of tot) sys (% of tot) wall (% of tot) ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Grand Totals 0.6839E+02 0.3600E-03 0.7908E+02 ------------------------------------------------------------------------------ -------------------------------------------------------------- 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\lcpq-curie.ups-tlse.fr\SP\MP2\BasisUnspecified\44(3)\emonino\WedMar1011:01:512021WedMar1011:01:512021\0\\#,MP2,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\MP2=0\\@ Total job time: 112.07s(wall), 100.12s(cpu) Wed Mar 10 11:01:51 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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