Running Job 1 of 2 AVQZ/CBD_sf_cis_avqz.inp qchem AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.0 /mnt/beegfs/tmpdir/qchem39930/ 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 Fri Jan 29 13:05:16 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39930// 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 SCF_GUESS $end $molecule 0 3 C -1.47868321 -1.27004715 0.00000000 C 1.47868321 -1.27004715 0.00000000 C -1.47868321 1.27004715 0.00000000 C 1.47868321 1.27004715 0.00000000 H -2.91448237 -2.70994518 -0.00000000 H 2.91448237 -2.70994518 0.00000000 H -2.91448237 2.70994518 0.00000000 H 2.91448237 2.70994518 -0.00000000 $end $rem JOBTYPE = sp METHOD = HF BASIS = aug-cc-pVDZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 UNRESTRICTED = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 1534 shell pairs There are 8094 function pairs ( 9178 Cartesian) Smallest overlap matrix eigenvalue = 5.52E-04 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 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 -150.8513121821 2.87e-03 2 -152.0734262071 3.67e-03 3 -152.3052410004 1.02e-03 4 -152.3246275753 3.76e-04 5 -152.3292850296 1.69e-04 6 -152.3314260829 1.88e-04 7 -152.3288845629 1.22e-04 8 -152.3279021043 2.74e-05 9 -152.3279519527 1.66e-05 10 -152.3279766103 1.21e-05 11 -152.3280009246 7.94e-06 12 -152.3280142521 5.61e-06 13 -152.3280238058 2.96e-06 14 -152.3280266327 1.31e-06 15 -152.3280269797 9.14e-07 16 -152.3280271749 4.15e-07 17 -152.3280272138 1.29e-07 18 -152.3280272157 5.06e-08 19 -152.3280272160 1.89e-08 20 -152.3280272160 9.12e-09 21 -152.3280272160 3.84e-09 22 -152.3280272160 1.07e-09 23 -152.3280272160 2.86e-10 Convergence criterion met --------------------------------------- SCF time: CPU 7.70s wall 8.00s = 2.020313538 SCF energy in the final basis set = -152.3280272160 Total energy in the final basis set = -152.3280272160 -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.492 -11.492 -11.492 -11.492 -0.859 -0.833 -0.793 -0.765 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.428 -0.407 -0.379 -0.353 -0.349 -0.329 -0.292 3 Ag 3 B3u 3 B2u 1 B1u 3 B1g 1 B2g 4 Ag -- Virtual -- -0.115 -0.096 -0.085 -0.047 -0.023 0.018 0.039 0.040 1 B3g 1 Au 4 B3u 4 B2u 5 Ag 5 B3u 5 B2u 4 B1g 0.052 0.071 0.079 0.086 0.103 0.111 0.133 0.133 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 2 B1u 2 B2g 7 Ag 0.133 0.138 0.142 0.150 0.159 0.188 0.198 0.206 2 B3g 7 B2u 7 B3u 8 Ag 2 Au 7 B1g 9 Ag 8 B3u 0.216 0.217 0.271 0.285 0.298 0.329 0.337 0.337 8 B2u 8 B1g 9 B3u 9 B2u 3 B1u 9 B1g 3 B3g 3 B2g 0.370 0.385 0.389 0.405 0.410 0.419 0.452 0.452 4 B1u 10 Ag 10 B2u 3 Au 10 B3u 11 Ag 11 B2u 11 B3u 0.454 0.462 0.467 0.481 0.482 0.495 0.513 0.518 5 B1u 12 Ag 10 B1g 11 B1g 4 B2g 4 B3g 12 B2u 12 B3u 0.531 0.591 0.603 0.615 0.622 0.624 0.655 0.655 13 Ag 5 B2g 14 Ag 13 B2u 4 Au 5 B3g 13 B3u 12 B1g 0.663 0.711 0.718 0.730 0.738 0.756 0.765 0.769 5 Au 13 B1g 14 B3u 6 B1u 14 B2u 15 Ag 6 B2g 14 B1g 0.802 0.849 0.889 0.905 0.921 0.922 0.977 0.988 6 B3g 16 Ag 15 B2u 15 B3u 6 Au 17 Ag 16 B3u 16 B2u 1.024 1.155 1.165 1.178 1.182 1.273 1.338 1.469 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 17 B1g 18 B2u 1.594 1.625 1.636 1.642 1.643 1.646 1.649 1.672 18 B1g 7 B1u 19 Ag 7 B3g 19 B3u 8 B1u 7 B2g 7 Au 1.696 1.708 1.724 1.728 1.733 1.750 1.778 1.780 19 B2u 8 B3g 19 B1g 8 B2g 20 Ag 8 Au 20 B1g 20 B3u 1.807 1.816 1.831 1.832 1.843 1.862 1.866 1.869 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 21 B2u 22 Ag 1.879 1.928 1.949 1.955 1.958 1.983 1.984 1.987 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 23 Ag 23 B3u 2.121 23 B1g Beta MOs, Unrestricted -- Occupied -- -11.484 -11.484 -11.484 -11.484 -0.808 -0.779 -0.749 -0.718 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.423 -0.398 -0.378 -0.340 -0.284 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- -0.074 -0.037 -0.015 -0.014 0.018 0.019 0.033 0.039 4 B3u 4 B2u 1 B1u 5 Ag 1 B2g 5 B3u 1 B3g 4 B1g 0.045 0.063 0.063 0.075 0.083 0.088 0.107 0.134 5 B2u 1 Au 5 B1g 6 Ag 6 B3u 6 B2u 6 B1g 7 Ag 0.142 0.143 0.145 0.159 0.160 0.160 0.178 0.190 7 B2u 7 B3u 2 B1u 2 B2g 2 B3g 8 Ag 2 Au 7 B1g 0.202 0.213 0.220 0.220 0.279 0.288 0.309 0.334 9 Ag 8 B3u 8 B1g 8 B2u 9 B3u 9 B2u 3 B1u 9 B1g 0.342 0.345 0.387 0.391 0.392 0.409 0.413 0.421 3 B3g 3 B2g 10 Ag 10 B2u 4 B1u 3 Au 10 B3u 11 Ag 0.455 0.455 0.469 0.473 0.474 0.484 0.505 0.511 11 B2u 11 B3u 10 B1g 12 Ag 5 B1u 11 B1g 4 B2g 4 B3g 0.521 0.527 0.539 0.607 0.610 0.617 0.636 0.637 12 B2u 12 B3u 13 Ag 14 Ag 5 B2g 13 B2u 4 Au 5 B3g 0.659 0.662 0.686 0.718 0.731 0.748 0.759 0.775 13 B3u 12 B1g 5 Au 13 B1g 14 B3u 14 B2u 15 Ag 14 B1g 0.782 0.817 0.848 0.861 0.890 0.917 0.928 0.961 6 B1u 6 B2g 6 B3g 16 Ag 15 B2u 15 B3u 17 Ag 6 Au 0.983 0.994 1.028 1.161 1.169 1.184 1.190 1.281 16 B3u 16 B2u 15 B1g 17 B2u 17 B3u 16 B1g 18 Ag 18 B3u 1.344 1.481 1.601 1.655 1.667 1.669 1.672 1.676 17 B1g 18 B2u 18 B1g 7 B1u 19 B3u 19 Ag 7 B3g 8 B1u 1.678 1.701 1.716 1.734 1.736 1.742 1.755 1.775 7 B2g 7 Au 19 B2u 8 B3g 20 Ag 19 B1g 8 B2g 8 Au 1.786 1.793 1.810 1.820 1.835 1.836 1.845 1.866 20 B3u 20 B1g 20 B2u 9 B1u 9 B2g 9 B3g 21 Ag 9 Au 1.870 1.871 1.882 1.931 1.955 1.959 1.971 1.987 21 B2u 22 Ag 21 B3u 21 B1g 22 B1g 22 B3u 22 B2u 23 B2u 1.989 1.995 2.125 23 Ag 23 B3u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.069033 0.474537 2 C -0.069033 0.474537 3 C -0.069033 0.474537 4 C -0.069033 0.474537 5 H 0.069033 0.025463 6 H 0.069033 0.025463 7 H 0.069033 0.025463 8 H 0.069033 0.025463 -------------------------------------------------------- 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 -34.6870 XY -0.0000 YY -33.2668 XZ 0.0000 YZ -0.0000 ZZ -33.0638 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 -718.4080 XXXY -0.0000 XXYY -185.8731 XYYY -0.0000 YYYY -565.5307 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -132.7808 XYZZ 0.0000 YYZZ -106.7353 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -49.4940 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2913:05:252021FriJan2913:05:252021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.328027\\@ Total job time: 8.46s(wall), 7.84s(cpu) Fri Jan 29 13:05:25 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* Running Job 2 of 2 AVQZ/CBD_sf_cis_avqz.inp qchem AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVQZ/CBD_sf_cis_avqz.inp_39930.1 /mnt/beegfs/tmpdir/qchem39930/ 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 Fri Jan 29 13:05:25 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39930// 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 The previous job contains 0 fragments, simply inherited here Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-CIS $end $molecule read $end $rem JOBTYPE = sp METHOD = HF BASIS = aug-cc-pVQZ SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE SCF_GUESS = READ $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.4786832100 1.2700471500 -0.0000000000 2 C -1.4786832100 1.2700471500 0.0000000000 3 C 1.4786832100 -1.2700471500 -0.0000000000 4 C -1.4786832100 -1.2700471500 0.0000000000 5 H 2.9144823700 2.7099451800 -0.0000000000 6 H -2.9144823700 2.7099451800 0.0000000000 7 H 2.9144823700 -2.7099451800 -0.0000000000 8 H -2.9144823700 -2.7099451800 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D2h NOp = 8 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 52.30311973 hartrees There are 15 alpha and 13 beta electrons Requested basis set is aug-cc-pVQZ There are 136 shells and 504 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) 2.957366 C ( 3) 2.540094 3.898473 C ( 4) 3.898473 2.540094 2.957366 H ( 5) 2.033427 4.623117 4.231059 5.927921 H ( 6) 4.623117 2.033427 5.927921 4.231059 5.828965 H ( 7) 4.231059 5.927921 2.033427 4.623117 5.419890 7.959400 H ( 8) 5.927921 4.231059 4.623117 2.033427 7.959400 5.419890 H ( 7) H ( 8) 5.828965 A cutoff of 1.0D-12 yielded 7720 shell pairs There are 105568 function pairs ( 171016 Cartesian) Smallest overlap matrix eigenvalue = 3.74E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000080 hartrees Guess MOs from SCF MO coefficient file ----------------------------------------------------------------------- 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 Size of previous SCF MO coefficient file: 509040 (expected); 33024 (actual). Q-Chem warning in module libgscf/gen_scfman/uhf.C, line 397: Inconsistent size for SCF MO coefficient file. Please check basis and PURECART setting. A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 23.3280604036 3.68e-02 2 -90.4736055879 1.91e-02 3 -105.4604309854 1.38e-02 4 -118.9155891900 1.17e-02 5 -120.7127915282 1.09e-02 6 -123.2635657792 9.57e-03 7 -126.2535860684 9.13e-03 8 -126.1908695608 9.11e-03 9 -126.9104242856 9.12e-03 10 -129.6679722665 8.80e-03 11 -130.1411609630 8.62e-03 12 -131.6546194182 8.05e-03 13 -131.7534275709 8.06e-03 14 -131.8724111375 8.01e-03 15 -131.8658178727 8.01e-03 16 -131.8884364100 8.00e-03 17 -148.4466996674 3.76e-03 18 -150.0991250871 2.67e-03 19 -152.3178537149 5.90e-04 20 -152.4486483776 2.51e-04 21 -152.5100912831 1.97e-04 22 -152.5600679380 1.79e-04 23 -152.6045608543 1.49e-04 24 -152.6403937723 6.75e-05 25 -152.6429775340 2.16e-05 26 -152.6434989176 1.10e-05 27 -152.6436547751 1.05e-05 28 -152.6438583243 4.59e-06 29 -152.6439236622 3.65e-06 30 -152.6439418850 2.70e-06 31 -152.6439663839 1.29e-06 32 -152.6439728557 3.32e-07 33 -152.6439729587 1.50e-07 34 -152.6439729736 9.82e-08 35 -152.6439729845 1.79e-08 36 -152.6439729849 5.50e-09 37 -152.6439729849 3.60e-09 38 -152.6439729849 1.28e-09 39 -152.6439729849 1.81e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2330.86s wall 2331.00s = 6.225372817 SCF energy in the final basis set = -152.6439729849 Total energy in the final basis set = -152.6439729849 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 10 0.005991 0.001034 2 0 10 0.007227 0.001388 3 0 10 0.003368 0.000624 4 0 10 0.004026 0.000625 5 0 10 0.004231 0.000912 6 0 10 0.001450 0.000317 7 0 10 0.000611 0.000181 8 2 8 0.000357 0.000106 9 5 5 0.001508 0.001114 10 5 5 0.000358 0.000278 11 4 6 0.000506 0.000433 12 6 4 0.000130 0.000116 13 8 2 0.000020 0.000016 14 9 1 0.000005 0.000002 15 10 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) = -0.3622 Total energy for state 1: -152.65728458 au : 5.4812 D( 12) --> V( 12) amplitude = -0.2937 S( 1) --> S( 2) amplitude = 0.3957 alpha S( 2) --> S( 1) amplitude = 0.8098 alpha Excited state 2: excitation energy (eV) = 0.1567 Total energy for state 2: -152.63821503 au : 4.3029 D( 9) --> V( 8) amplitude = 0.2490 D( 9) --> V( 21) amplitude = 0.3031 D( 10) --> V( 13) amplitude = -0.2113 D( 10) --> V( 25) amplitude = -0.3369 D( 11) --> V( 1) amplitude = 0.3902 D( 11) --> V( 14) amplitude = -0.2998 D( 11) --> V( 61) amplitude = -0.1569 D( 13) --> V( 6) amplitude = 0.3562 D( 13) --> V( 18) amplitude = -0.3324 S( 2) --> V( 7) amplitude = 0.1984 alpha Excited state 3: excitation energy (eV) = 0.1663 Total energy for state 3: -152.63786004 au : 4.2841 D( 9) --> V( 13) amplitude = -0.2037 D( 9) --> V( 25) amplitude = -0.3261 D( 10) --> V( 8) amplitude = 0.2658 D( 10) --> V( 21) amplitude = 0.3215 D( 11) --> V( 6) amplitude = 0.3448 D( 11) --> V( 18) amplitude = -0.3234 D( 13) --> V( 1) amplitude = 0.4156 D( 13) --> V( 14) amplitude = -0.3165 D( 13) --> V( 61) amplitude = -0.1636 Excited state 4: excitation energy (eV) = 0.1890 Total energy for state 4: -152.63702683 au : 10.1452 D( 9) --> V( 1) amplitude = -0.3409 D( 9) --> V( 14) amplitude = 0.2673 D( 10) --> V( 6) amplitude = -0.3155 D( 10) --> V( 18) amplitude = 0.2988 D( 11) --> V( 8) amplitude = -0.2732 D( 11) --> V( 21) amplitude = -0.3283 D( 12) --> V( 7) amplitude = 0.1872 D( 13) --> V( 13) amplitude = 0.2292 D( 13) --> V( 25) amplitude = 0.3617 Excited state 5: excitation energy (eV) = 0.2100 Total energy for state 5: -152.63625386 au : 4.3076 D( 9) --> V( 6) amplitude = -0.3069 D( 9) --> V( 18) amplitude = 0.2922 D( 10) --> V( 1) amplitude = -0.3696 D( 10) --> V( 14) amplitude = 0.2871 D( 10) --> V( 61) amplitude = 0.1530 D( 11) --> V( 13) amplitude = 0.2250 D( 11) --> V( 25) amplitude = 0.3565 D( 13) --> V( 8) amplitude = -0.2932 D( 13) --> V( 21) amplitude = -0.3500 S( 1) --> V( 7) amplitude = 0.1814 alpha Excited state 6: excitation energy (eV) = 1.1518 Total energy for state 6: -152.60164460 au : 5.4358 S( 1) --> S( 1) amplitude = 0.6338 alpha S( 2) --> S( 2) amplitude = 0.7033 alpha Excited state 7: excitation energy (eV) = 1.1657 Total energy for state 7: -152.60113382 au : 5.1646 D( 9) --> S( 2) amplitude = 0.3945 D( 10) --> V( 12) amplitude = -0.3845 D( 10) --> V( 17) amplitude = -0.1722 D( 13) --> S( 1) amplitude = -0.7213 Excited state 8: excitation energy (eV) = 1.3693 Total energy for state 8: -152.59365388 au : 5.1756 D( 9) --> V( 12) amplitude = 0.3822 D( 9) --> V( 17) amplitude = 0.1711 D( 10) --> S( 2) amplitude = -0.4581 D( 11) --> S( 1) amplitude = 0.6844 Excited state 9: excitation energy (eV) = 1.6857 Total energy for state 9: -152.58202382 au : 4.6259 D( 9) --> S( 2) amplitude = -0.2057 D( 9) --> V( 23) amplitude = 0.2256 D( 10) --> V( 26) amplitude = -0.2256 D( 11) --> V( 7) amplitude = 0.4145 D( 12) --> V( 8) amplitude = -0.1669 D( 12) --> V( 21) amplitude = -0.1838 D( 13) --> V( 9) amplitude = -0.1825 D( 13) --> V( 15) amplitude = 0.3298 S( 1) --> V( 25) amplitude = 0.2016 alpha S( 2) --> V( 1) amplitude = 0.4003 alpha S( 2) --> V( 14) amplitude = -0.2359 alpha Excited state 10: excitation energy (eV) = 1.7653 Total energy for state 10: -152.57909924 au : 4.6053 D( 9) --> V( 26) amplitude = -0.2414 D( 10) --> S( 2) amplitude = -0.2054 D( 10) --> V( 23) amplitude = 0.2681 D( 11) --> V( 9) amplitude = -0.1996 D( 11) --> V( 15) amplitude = 0.3419 D( 12) --> V( 25) amplitude = 0.1658 D( 13) --> V( 2) amplitude = 0.1593 D( 13) --> V( 7) amplitude = 0.4880 S( 1) --> V( 8) amplitude = -0.1562 alpha S( 1) --> V( 21) amplitude = -0.1700 alpha S( 2) --> V( 6) amplitude = 0.2432 alpha S( 2) --> V( 18) amplitude = -0.1937 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 6602.47s System time 0.00s Wall time 6618.76s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.396 -11.396 -11.396 -11.396 -0.866 -0.841 -0.812 -0.791 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.486 -0.470 -0.452 -0.444 -0.439 -0.382 -0.327 1 B1u 1 B2g 1 B3g 3 Ag 1 Au 3 B3u 3 B2u -- Virtual -- -0.115 -0.035 0.016 0.020 0.022 0.040 0.041 0.056 3 B1g 4 Ag 4 B3u 5 Ag 4 B2u 4 B1g 5 B3u 5 B2u 0.078 0.090 0.094 0.096 0.096 0.097 0.098 0.100 2 B1u 6 Ag 6 B3u 6 B2u 2 B3g 2 B2g 5 B1g 7 Ag 0.104 0.110 0.112 0.117 0.126 0.146 0.164 0.168 7 B3u 7 B2u 6 B1g 2 Au 8 Ag 7 B1g 9 Ag 8 B3u 0.176 0.181 0.210 0.217 0.225 0.238 0.239 0.243 8 B2u 8 B1g 3 B1u 9 B3u 9 B2u 3 B3g 4 B1u 3 B2g 0.243 0.256 0.258 0.259 0.279 0.284 0.289 0.292 9 B1g 10 Ag 10 B2u 10 B3u 11 B2u 11 B3u 11 Ag 10 B1g 0.292 0.294 0.298 0.299 0.300 0.300 0.316 0.323 3 Au 4 B3g 5 B1u 4 B2g 12 B2u 12 Ag 12 B3u 11 B1g 0.336 0.345 0.381 0.396 0.399 0.399 0.400 0.405 13 Ag 4 Au 5 Au 14 Ag 5 B3g 5 B2g 12 B1g 13 B2u 0.407 0.408 0.426 0.431 0.449 0.463 0.475 0.477 6 B1u 13 B3u 13 B1g 14 B3u 6 B2g 6 B3g 15 Ag 14 B2u 0.491 0.563 0.565 0.568 0.583 0.588 0.615 0.616 14 B1g 16 Ag 15 B2u 17 Ag 15 B3u 15 B1g 18 Ag 16 B3u 0.616 0.632 0.636 0.643 0.646 0.653 0.666 0.668 16 B2u 16 B1g 6 Au 7 B1u 17 B2u 8 B1u 17 B3u 19 Ag 0.677 0.692 0.692 0.693 0.698 0.702 0.705 0.709 18 B2u 7 B3g 7 B2g 19 B2u 18 B3u 9 B1u 17 B1g 20 Ag 0.716 0.723 0.724 0.741 0.746 0.765 0.771 0.774 19 B3u 21 Ag 10 B1u 8 B2g 8 B3g 22 Ag 7 Au 9 B2g 0.779 0.789 0.790 0.793 0.800 0.804 0.806 0.811 9 B3g 11 B1u 8 Au 23 Ag 20 B2u 18 B1g 20 B3u 21 B2u 0.812 0.818 0.820 0.823 0.842 0.843 0.851 0.859 10 B2g 21 B3u 9 Au 10 B3g 12 B1u 10 Au 24 Ag 22 B3u 0.860 0.872 0.883 0.887 0.889 0.893 0.904 0.909 19 B1g 23 B3u 20 B1g 22 B2u 21 B1g 11 B2g 25 Ag 11 B3g 0.911 0.931 0.935 0.943 0.951 0.961 0.967 0.978 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 22 B1g 13 B1u 0.981 0.991 1.031 1.032 1.039 1.068 1.071 1.072 25 B3u 23 B1g 11 Au 25 B2u 27 Ag 26 B3u 26 B2u 24 B1g 1.115 1.120 1.128 1.134 1.134 1.162 1.189 1.204 12 Au 28 Ag 13 B2g 25 B1g 14 B1u 27 B2u 27 B3u 13 B3g 1.228 1.268 1.295 1.298 1.298 1.310 1.343 1.344 26 B1g 13 Au 14 B2g 28 B3u 14 B3g 29 Ag 27 B1g 28 B2u 1.416 1.435 1.440 1.479 1.488 1.491 1.506 1.524 30 Ag 29 B2u 29 B3u 14 Au 28 B1g 15 B1u 30 B2u 30 B3u 1.529 1.549 1.551 1.553 1.583 1.588 1.590 1.597 15 B2g 29 B1g 31 Ag 15 B3g 16 B1u 31 B3u 31 B2u 30 B1g 1.597 1.605 1.624 1.653 1.665 1.672 1.689 1.695 16 B3g 16 B2g 15 Au 31 B1g 32 Ag 16 Au 33 Ag 32 B3u 1.720 1.721 1.761 1.778 1.797 1.799 1.814 1.821 17 B1u 32 B2u 33 B3u 34 Ag 32 B1g 33 B2u 17 B2g 17 B3g 1.851 1.853 1.879 1.902 1.915 1.954 1.964 1.980 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 36 Ag 35 B3u 1.982 1.983 1.990 1.994 2.000 2.010 2.021 2.022 19 B1u 18 B3g 18 B2g 34 B1g 35 B2u 36 B2u 18 Au 37 Ag 2.041 2.042 2.048 2.059 2.064 2.066 2.071 2.088 38 Ag 36 B3u 37 B3u 20 B1u 37 B2u 35 B1g 19 B2g 38 B3u 2.098 2.114 2.114 2.115 2.122 2.126 2.149 2.165 39 Ag 19 B3g 36 B1g 21 B1u 37 B1g 40 Ag 38 B2u 22 B1u 2.176 2.177 2.209 2.223 2.225 2.237 2.251 2.256 20 B2g 41 Ag 21 B2g 42 Ag 20 B3g 19 Au 21 B3g 39 B3u 2.259 2.267 2.267 2.279 2.281 2.297 2.308 2.311 20 Au 23 B1u 40 B3u 39 B2u 43 Ag 22 B2g 38 B1g 44 Ag 2.314 2.322 2.327 2.329 2.332 2.337 2.340 2.353 24 B1u 23 B2g 45 Ag 40 B2u 22 B3g 41 B3u 42 B3u 43 B3u 2.367 2.374 2.375 2.379 2.381 2.394 2.398 2.411 25 B1u 23 B3g 39 B1g 21 Au 41 B2u 24 B2g 42 B2u 40 B1g 2.417 2.419 2.420 2.436 2.449 2.450 2.456 2.469 44 B3u 46 Ag 43 B2u 41 B1g 24 B3g 22 Au 26 B1u 47 Ag 2.473 2.490 2.492 2.494 2.499 2.511 2.519 2.531 25 B2g 44 B2u 27 B1u 42 B1g 23 Au 25 B3g 45 B3u 26 B2g 2.532 2.539 2.547 2.551 2.559 2.587 2.596 2.599 43 B1g 45 B2u 46 B3u 24 Au 48 Ag 26 B3g 25 Au 47 B3u 2.627 2.629 2.630 2.639 2.648 2.648 2.657 2.671 26 Au 28 B1u 27 B2g 46 B2u 44 B1g 47 B2u 27 B3g 48 B3u 2.681 2.714 2.724 2.730 2.738 2.749 2.788 2.841 45 B1g 49 Ag 48 B2u 46 B1g 47 B1g 29 B1u 28 B2g 50 Ag 2.845 2.849 2.852 2.871 2.892 2.907 2.918 2.936 29 B2g 49 B3u 27 Au 28 B3g 49 B2u 48 B1g 51 Ag 50 B2u 2.944 2.953 2.979 3.053 3.056 3.096 3.114 3.123 49 B1g 28 Au 50 B3u 51 B3u 29 B3g 51 B2u 29 Au 52 Ag 3.168 3.171 3.179 3.192 3.202 3.271 3.276 3.282 50 B1g 30 B1u 52 B2u 30 B2g 51 B1g 53 Ag 52 B3u 52 B1g 3.287 3.317 3.321 3.351 3.379 3.412 3.538 3.543 30 B3g 53 B3u 53 B2u 54 Ag 30 Au 54 B3u 54 B2u 53 B1g 3.645 3.684 3.700 3.740 3.977 5.779 5.807 5.813 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 31 B2g 31 B3g 5.849 5.866 5.900 5.908 5.913 5.928 5.936 5.960 56 Ag 32 B1u 57 Ag 31 Au 56 B2u 32 B3g 33 B1u 56 B3u 5.964 5.982 5.998 6.012 6.023 6.032 6.035 6.037 32 B2g 58 Ag 57 B3u 57 B2u 59 Ag 58 B2u 56 B1g 58 B3u 6.055 6.056 6.057 6.090 6.093 6.095 6.098 6.125 32 Au 33 B3g 34 B1u 33 B2g 59 B3u 57 B1g 35 B1u 60 Ag 6.130 6.133 6.143 6.146 6.158 6.174 6.174 6.177 58 B1g 33 Au 34 B3g 34 B2g 60 B3u 59 B2u 35 B2g 61 Ag 6.197 6.201 6.209 6.228 6.247 6.274 6.295 6.338 59 B1g 60 B2u 35 B3g 62 Ag 34 Au 60 B1g 61 B2u 61 B3u 6.352 6.362 6.404 6.413 6.417 6.430 6.435 6.452 35 Au 36 B1u 63 Ag 62 B2u 62 B3u 36 B3g 36 B2g 37 B1u 6.463 6.471 6.475 6.492 6.494 6.497 6.507 6.508 61 B1g 38 B1u 64 Ag 63 B3u 63 B2u 37 B2g 62 B1g 37 B3g 6.516 6.519 6.523 6.528 6.530 6.545 6.558 6.561 36 Au 38 B2g 64 B3u 65 Ag 39 B1u 66 Ag 38 B3g 63 B1g 6.561 6.564 6.571 6.578 6.584 6.592 6.592 6.595 39 B2g 37 Au 38 Au 40 B1u 64 B2u 67 Ag 65 B3u 41 B1u 6.598 6.600 6.601 6.604 6.618 6.619 6.620 6.620 40 B2g 66 B3u 39 B3g 65 B2u 66 B2u 64 B1g 41 B2g 39 Au 6.621 6.650 6.658 6.667 6.670 6.677 6.677 6.685 40 B3g 65 B1g 68 Ag 40 Au 66 B1g 67 B3u 42 B1u 67 B2u 6.699 6.703 6.713 6.714 6.718 6.728 6.749 6.755 68 B3u 42 B2g 69 Ag 41 B3g 69 B3u 68 B2u 42 B3g 41 Au 6.757 6.771 6.772 6.781 6.801 6.816 6.816 6.817 67 B1g 43 B1u 69 B2u 42 Au 70 Ag 68 B1g 70 B2u 43 B2g 6.826 6.869 6.870 6.903 6.915 6.944 6.972 7.027 43 B3g 71 Ag 70 B3u 69 B1g 43 Au 71 B3u 71 B2u 70 B1g 7.029 7.148 7.195 7.200 7.227 7.289 7.303 7.336 72 Ag 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 72 B1g 73 B2u 7.489 7.759 7.805 7.807 7.842 8.125 8.183 8.192 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 44 B2g 75 Ag 8.195 8.243 8.262 8.269 8.346 8.454 8.466 8.467 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 45 B2g 76 Ag 8.467 8.478 8.485 8.492 8.535 8.588 8.631 8.638 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 77 B3u 46 B1u 8.651 8.662 8.669 8.679 8.709 8.710 8.740 8.741 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 77 B1g 78 B2u 8.793 9.299 9.304 9.313 9.429 21.204 21.335 21.485 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 80 B2u 80 B3u 21.600 80 B1g Beta MOs, Unrestricted -- Occupied -- -11.364 -11.364 -11.364 -11.364 -0.717 -0.687 -0.655 -0.620 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g -0.488 -0.481 -0.472 -0.454 -0.256 3 Ag 3 B3u 3 B2u 3 B1g 4 Ag -- Virtual -- -0.043 -0.004 0.024 0.033 0.042 0.044 0.048 0.058 4 B3u 4 B2u 1 B1u 5 Ag 5 B3u 5 B2u 4 B1g 1 B2g 0.060 0.067 0.086 0.087 0.092 0.093 0.097 0.128 6 Ag 1 B3g 6 B3u 6 B2u 7 Ag 5 B1g 1 Au 2 B1u 0.130 0.132 0.138 0.142 0.142 0.147 0.150 0.155 7 B3u 8 Ag 6 B1g 2 B2g 7 B1g 9 Ag 2 B3g 8 B3u 0.156 0.160 0.168 0.185 0.200 0.205 0.210 0.228 7 B2u 8 B2u 2 Au 8 B1g 9 B3u 3 B1u 9 B2u 3 B3g 0.232 0.236 0.239 0.241 0.242 0.265 0.273 0.277 3 B2g 10 Ag 10 B2u 4 B1u 10 B3u 9 B1g 11 Ag 10 B1g 0.281 0.285 0.288 0.293 0.296 0.305 0.309 0.312 3 Au 11 B3u 11 B2u 12 B2u 12 Ag 11 B1g 12 B3u 4 B2g 0.314 0.325 0.331 0.371 0.383 0.393 0.404 0.406 4 B3g 5 B1u 13 Ag 4 Au 12 B1g 5 Au 13 B2u 13 B3u 0.411 0.413 0.415 0.418 0.433 0.476 0.500 0.501 5 B3g 5 B2g 13 B1g 14 Ag 14 B3u 14 B2u 6 B1u 15 Ag 0.506 0.506 0.519 0.530 0.533 0.539 0.562 0.568 16 Ag 14 B1g 15 B2u 6 B2g 6 B3g 15 B3u 15 B1g 17 Ag 0.622 0.624 0.629 0.630 0.644 0.647 0.658 0.669 18 Ag 16 B3u 16 B1g 16 B2u 17 B2u 7 B1u 17 B3u 18 B2u 0.678 0.679 0.680 0.683 0.687 0.687 0.689 0.694 8 B1u 6 Au 18 B3u 19 Ag 7 B3g 7 B2g 19 B2u 17 B1g 0.709 0.710 0.718 0.723 0.726 0.730 0.732 0.749 20 Ag 9 B1u 21 Ag 19 B3u 8 B3g 8 B2g 10 B1u 7 Au 0.769 0.781 0.782 0.784 0.788 0.791 0.792 0.795 11 B1u 22 Ag 20 B2u 8 Au 9 B2g 9 B3g 18 B1g 20 B3u 0.801 0.812 0.824 0.829 0.833 0.836 0.842 0.842 23 Ag 21 B2u 21 B3u 24 Ag 10 B2g 9 Au 19 B1g 10 B3g 0.843 0.858 0.867 0.883 0.887 0.897 0.907 0.909 12 B1u 22 B3u 10 Au 20 B1g 21 B1g 11 B2g 25 Ag 22 B2u 0.914 0.915 0.926 0.930 0.935 0.942 0.966 0.973 11 B3g 23 B3u 23 B2u 24 B3u 24 B2u 26 Ag 12 B2g 12 B3g 0.976 0.978 0.989 1.000 1.035 1.040 1.052 1.060 25 B3u 22 B1g 13 B1u 23 B1g 11 Au 25 B2u 27 Ag 26 B2u 1.069 1.076 1.113 1.126 1.143 1.144 1.147 1.158 24 B1g 26 B3u 28 Ag 25 B1g 13 B2g 14 B1u 12 Au 27 B2u 1.184 1.233 1.233 1.291 1.298 1.300 1.304 1.321 27 B3u 26 B1g 13 B3g 13 Au 14 B3g 14 B2g 29 Ag 28 B3u 1.361 1.362 1.402 1.434 1.436 1.475 1.477 1.481 28 B2u 27 B1g 30 Ag 29 B3u 29 B2u 30 B2u 28 B1g 14 Au 1.503 1.545 1.551 1.568 1.577 1.580 1.582 1.590 30 B3u 31 Ag 15 B1u 29 B1g 15 B2g 31 B3u 31 B2u 15 B3g 1.599 1.603 1.623 1.635 1.637 1.645 1.658 1.687 30 B1g 16 B1u 15 Au 16 B2g 16 B3g 31 B1g 32 Ag 33 Ag 1.690 1.717 1.718 1.741 1.758 1.766 1.783 1.788 32 B3u 17 B1u 32 B2u 16 Au 33 B3u 34 Ag 32 B1g 33 B2u 1.812 1.827 1.850 1.858 1.879 1.902 1.933 1.969 17 B2g 17 B3g 35 Ag 34 B3u 33 B1g 17 Au 18 B1u 34 B2u 1.969 1.984 1.986 1.986 1.991 1.994 1.997 2.017 36 Ag 34 B1g 35 B3u 18 B3g 35 B2u 18 B2g 19 B1u 37 Ag 2.024 2.025 2.037 2.040 2.049 2.058 2.066 2.071 36 B2u 18 Au 36 B3u 37 B3u 38 Ag 37 B2u 35 B1g 20 B1u 2.082 2.091 2.108 2.117 2.121 2.124 2.127 2.142 19 B2g 38 B3u 39 Ag 36 B1g 37 B1g 40 Ag 19 B3g 21 B1u 2.153 2.193 2.198 2.202 2.250 2.254 2.265 2.266 38 B2u 41 Ag 22 B1u 20 B2g 21 B2g 20 B3g 42 Ag 39 B3u 2.269 2.287 2.290 2.291 2.297 2.301 2.311 2.313 19 Au 21 B3g 40 B3u 23 B1u 20 Au 43 Ag 39 B2u 38 B1g 2.315 2.333 2.336 2.342 2.345 2.354 2.357 2.368 22 B2g 44 Ag 40 B2u 24 B1u 41 B3u 45 Ag 42 B3u 22 B3g 2.369 2.377 2.389 2.389 2.391 2.391 2.401 2.402 23 B2g 43 B3u 41 B2u 39 B1g 23 B3g 25 B1u 21 Au 24 B2g 2.410 2.421 2.430 2.435 2.438 2.446 2.452 2.462 42 B2u 46 Ag 40 B1g 43 B2u 44 B3u 24 B3g 41 B1g 26 B1u 2.472 2.475 2.481 2.493 2.504 2.507 2.510 2.526 22 Au 47 Ag 25 B2g 44 B2u 45 B3u 23 Au 27 B1u 42 B1g 2.531 2.536 2.537 2.538 2.539 2.540 2.564 2.580 48 Ag 25 B3g 43 B1g 45 B2u 26 B2g 24 Au 46 B3u 47 B3u 2.588 2.606 2.628 2.637 2.639 2.644 2.656 2.657 26 B3g 25 Au 44 B1g 28 B1u 46 B2u 27 B2g 47 B2u 26 Au 2.668 2.673 2.699 2.705 2.715 2.718 2.730 2.742 48 B3u 27 B3g 45 B1g 29 B1u 49 Ag 46 B1g 48 B2u 47 B1g 2.803 2.813 2.836 2.838 2.859 2.869 2.886 2.898 28 B2g 29 B2g 28 B3g 50 Ag 49 B3u 27 Au 51 Ag 49 B2u 2.910 2.915 2.935 2.952 2.955 3.053 3.074 3.075 48 B1g 28 Au 49 B1g 50 B2u 50 B3u 51 B3u 29 B3g 51 B2u 3.133 3.134 3.142 3.165 3.185 3.188 3.217 3.286 52 Ag 29 Au 50 B1g 30 B1u 30 B2g 52 B2u 51 B1g 30 B3g 3.286 3.292 3.305 3.315 3.315 3.333 3.384 3.413 53 Ag 52 B3u 53 B2u 53 B3u 52 B1g 54 Ag 30 Au 54 B3u 3.530 3.534 3.638 3.682 3.701 3.737 3.982 5.846 53 B1g 54 B2u 55 Ag 55 B3u 54 B1g 55 B2u 55 B1g 31 B1u 5.863 5.877 5.879 5.887 5.918 5.938 5.954 5.964 56 Ag 31 B2g 31 B3g 32 B1u 57 Ag 56 B2u 32 B3g 33 B1u 5.975 5.977 5.984 6.006 6.019 6.030 6.058 6.058 31 Au 56 B3u 32 B2g 58 Ag 57 B3u 57 B2u 58 B2u 56 B1g 6.058 6.060 6.077 6.081 6.094 6.120 6.126 6.127 58 B3u 59 Ag 32 Au 33 B3g 34 B1u 57 B1g 59 B3u 35 B1u 6.132 6.140 6.149 6.168 6.170 6.178 6.189 6.202 33 B2g 60 Ag 58 B1g 34 B2g 33 Au 34 B3g 60 B3u 59 B2u 6.203 6.209 6.224 6.233 6.243 6.255 6.282 6.301 35 B2g 61 Ag 60 B2u 59 B1g 35 B3g 62 Ag 34 Au 60 B1g 6.320 6.371 6.376 6.408 6.432 6.439 6.449 6.482 61 B2u 61 B3u 35 Au 36 B1u 62 B3u 63 Ag 62 B2u 36 B3g 6.486 6.497 6.505 6.508 6.519 6.521 6.524 6.527 36 B2g 61 B1g 37 B1u 64 Ag 38 B1u 62 B1g 63 B3u 63 B2u 6.529 6.534 6.536 6.544 6.552 6.557 6.558 6.560 37 B2g 36 Au 37 B3g 64 B3u 65 Ag 38 B2g 66 Ag 39 B1u 6.561 6.568 6.570 6.570 6.577 6.577 6.583 6.589 63 B1g 38 B3g 67 Ag 64 B2u 40 B1u 65 B3u 37 Au 39 B2g 6.600 6.601 6.608 6.608 6.619 6.621 6.625 6.626 40 B2g 66 B3u 38 Au 39 B3g 64 B1g 65 B2u 41 B1u 66 B2u 6.628 6.645 6.646 6.650 6.653 6.656 6.680 6.682 39 Au 68 Ag 41 B2g 40 B3g 65 B1g 42 B1u 66 B1g 67 B2u 6.682 6.686 6.690 6.691 6.707 6.708 6.725 6.730 67 B3u 40 Au 68 B3u 42 B2g 69 Ag 41 B3g 68 B2u 69 B3u 6.752 6.760 6.762 6.778 6.782 6.820 6.824 6.824 41 Au 43 B1u 67 B1g 42 B3g 69 B2u 43 B2g 68 B1g 42 Au 6.839 6.841 6.845 6.878 6.878 6.898 6.931 6.981 43 B3g 70 Ag 70 B2u 71 Ag 70 B3u 69 B1g 43 Au 71 B2u 6.981 7.052 7.058 7.165 7.194 7.213 7.241 7.300 71 B3u 72 Ag 70 B1g 72 B3u 73 Ag 71 B1g 72 B2u 73 B3u 7.327 7.352 7.504 7.696 7.741 7.743 7.778 8.074 72 B1g 73 B2u 73 B1g 74 Ag 74 B2u 74 B3u 74 B1g 44 B1u 8.133 8.142 8.145 8.194 8.213 8.220 8.298 8.415 44 B2g 75 Ag 44 B3g 44 Au 75 B3u 75 B2u 75 B1g 45 B1u 8.428 8.429 8.429 8.440 8.447 8.454 8.498 8.543 45 B2g 76 Ag 45 B3g 76 B2u 76 B3u 45 Au 76 B1g 77 Ag 8.587 8.602 8.608 8.626 8.633 8.643 8.674 8.674 77 B3u 46 B1u 77 B2u 46 B2g 78 Ag 46 B3g 78 B3u 46 Au 8.700 8.705 8.758 9.267 9.273 9.282 9.400 21.226 77 B1g 78 B2u 78 B1g 79 Ag 79 B2u 79 B3u 79 B1g 80 Ag 21.355 21.506 21.620 80 B2u 80 B3u 80 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.000282 1.425757 2 C -0.000282 1.425757 3 C -0.000282 1.425757 4 C -0.000282 1.425757 5 H 0.000282 -0.925757 6 H 0.000282 -0.925757 7 H 0.000282 -0.925757 8 H 0.000282 -0.925757 -------------------------------------------------------- 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 -29.3192 XY 0.0000 YY -30.1003 XZ -0.0000 YZ 0.0000 ZZ -32.5746 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 -637.2489 XXXY 0.0000 XXYY -200.1344 XYYY 0.0000 YYYY -516.8395 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -118.6516 XYZZ -0.0000 YYZZ -97.5645 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1210 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriJan2915:34:382021FriJan2915:34:382021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,2.03343\C,1,2.54009,2,135.082\H,3,2.03343,1,135.082,2,-0,0\C,3,2.95737,1,90,2,-180,0\H,5,2.03343,3,134.918,1,-180,0\C,5,2.54009,3,90,1,-0,0\H,7,2.03343,5,135.082,3,-180,0\\HF=-152.643973\\@ Total job time: 8953.46s(wall), 8935.84s(cpu) Fri Jan 29 15:34:38 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************