Running Job 1 of 1 AVDZ/CBD_sf_td_blyp_avdz.inp qchem AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_blyp_avdz.inp_29174.0 /mnt/beegfs/tmpdir/qchem29174/ 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 Sun Jan 24 15:43:16 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29174// 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-BLYP $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 = BLYP 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 ----------------------------------------------------------------------- Exchange: B88 Correlation: 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 -155.2549321324 2.53e-02 2 -154.4526026441 3.55e-03 3 -154.2768266813 5.60e-03 4 -154.5790127760 2.70e-04 5 -154.5796338100 6.40e-05 6 -154.5796716141 1.02e-05 7 -154.5796728074 2.15e-06 8 -154.5796728689 7.29e-07 9 -154.5796728740 1.03e-07 10 -154.5796728742 1.31e-08 11 -154.5796728757 8.92e-10 Convergence criterion met --------------------------------------- SCF time: CPU 8.77s wall 9.00s = 2.003481870 SCF energy in the final basis set = -154.5796728757 Total energy in the final basis set = -154.5796728757 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 20 0 0.000000 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.5856 Total energy for state 1: -154.60119345 au : 0.0065 S( 2) --> S( 1) amplitude = 1.0000 alpha Excited state 2: excitation energy (eV) = 1.2422 Total energy for state 2: -154.53402465 au : 1.0035 S( 2) --> S( 2) amplitude = 1.0000 alpha Excited state 3: excitation energy (eV) = 1.3419 Total energy for state 3: -154.53035995 au : 1.0035 S( 1) --> S( 1) amplitude = 1.0000 alpha Excited state 4: excitation energy (eV) = 3.0002 Total energy for state 4: -154.46941586 au : 1.0035 S( 2) --> V( 1) amplitude = 1.0000 alpha Excited state 5: excitation energy (eV) = 3.1696 Total energy for state 5: -154.46319114 au : 0.0104 S( 1) --> S( 2) amplitude = 1.0000 alpha Excited state 6: excitation energy (eV) = 3.2701 Total energy for state 6: -154.45949982 au : 1.0034 S( 2) --> V( 2) amplitude = 1.0000 alpha Excited state 7: excitation energy (eV) = 3.3776 Total energy for state 7: -154.45554788 au : 1.0034 S( 2) --> V( 3) amplitude = 1.0000 alpha Excited state 8: excitation energy (eV) = 3.8302 Total energy for state 8: -154.43891498 au : 1.0064 D( 13) --> S( 1) amplitude = 1.0000 Excited state 9: excitation energy (eV) = 3.8820 Total energy for state 9: -154.43701324 au : 1.0034 S( 2) --> V( 4) amplitude = 1.0000 alpha Excited state 10: excitation energy (eV) = 4.5713 Total energy for state 10: -154.41168210 au : 1.0029 S( 2) --> V( 5) amplitude = 1.0000 alpha Excited state 11: excitation energy (eV) = 4.7771 Total energy for state 11: -154.40411804 au : 1.0035 S( 2) --> V( 6) amplitude = 1.0000 alpha Excited state 12: excitation energy (eV) = 4.8174 Total energy for state 12: -154.40263747 au : 1.0034 S( 2) --> V( 7) amplitude = 1.0000 alpha Excited state 13: excitation energy (eV) = 4.8915 Total energy for state 13: -154.39991265 au : 1.0034 S( 2) --> V( 8) amplitude = 1.0000 alpha Excited state 14: excitation energy (eV) = 4.9277 Total energy for state 14: -154.39858235 au : 1.0035 S( 1) --> V( 1) amplitude = 1.0000 alpha Excited state 15: excitation energy (eV) = 4.9326 Total energy for state 15: -154.39840325 au : 1.0034 S( 2) --> V( 9) amplitude = 1.0000 alpha Excited state 16: excitation energy (eV) = 5.1976 Total energy for state 16: -154.38866632 au : 1.0034 S( 1) --> V( 2) amplitude = 1.0000 alpha Excited state 17: excitation energy (eV) = 5.3051 Total energy for state 17: -154.38471438 au : 1.0034 S( 1) --> V( 3) amplitude = 1.0000 alpha Excited state 18: excitation energy (eV) = 5.4090 Total energy for state 18: -154.38089535 au : 1.0035 S( 2) --> V( 10) amplitude = 1.0000 alpha Excited state 19: excitation energy (eV) = 5.4372 Total energy for state 19: -154.37986086 au : 1.0054 D( 12) --> S( 1) amplitude = 1.0000 Excited state 20: excitation energy (eV) = 5.5416 Total energy for state 20: -154.37602222 au : 1.0012 S( 2) --> V( 11) amplitude = 1.0000 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.11s System time 0.00s Wall time 0.23s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -9.945 -9.945 -9.944 -9.944 -0.803 -0.618 -0.552 -0.469 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.465 -0.355 -0.352 -0.342 -0.283 -0.191 -0.120 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- -0.011 -0.002 0.003 0.015 0.022 0.042 0.054 0.054 5 Ag 4 B3u 4 B2u 1 Au 3 B1g 2 B1u 6 Ag 5 B3u 0.061 0.077 0.078 0.083 0.089 0.100 0.104 0.104 7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag 0.126 0.132 0.147 0.167 0.183 0.184 0.212 0.222 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.256 0.259 0.269 0.270 0.290 0.296 0.324 0.327 3 B1u 7 B1g 8 B1g 9 B3u 9 B2u 10 Ag 3 B2g 4 B1u 0.329 0.332 0.360 0.378 0.404 0.423 0.430 0.447 3 B3g 11 Ag 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u 0.454 0.455 0.460 0.475 0.489 0.495 0.525 0.530 4 B3g 4 B2g 11 B2u 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.568 0.578 0.583 0.584 0.588 0.649 0.671 0.684 6 B1u 14 Ag 11 B1g 13 B3u 13 B2u 5 B2g 4 Au 12 B1g 0.685 0.699 0.755 0.757 0.800 0.813 0.821 0.866 5 B3g 5 Au 13 B1g 14 B3u 6 B3g 6 B2g 14 B2u 14 B1g 0.867 0.927 0.928 1.032 1.078 1.094 1.129 1.155 15 B2u 15 Ag 15 B3u 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.206 1.233 1.242 1.293 1.317 1.326 1.361 1.396 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.420 1.433 1.473 1.510 1.512 1.525 1.543 1.581 7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g 1.611 1.653 1.711 1.804 1.807 1.839 1.865 1.889 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 1.900 1.926 2.012 2.031 2.128 2.264 2.338 2.355 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.357 2.360 2.380 2.522 2.623 3.090 3.177 3.242 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.013 23 B1g Beta MOs, Unrestricted -- Occupied -- -9.938 -9.938 -9.938 -9.938 -0.785 -0.599 -0.534 -0.462 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.453 -0.348 -0.342 -0.297 -0.275 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.142 -0.075 -0.010 -0.000 0.004 0.022 0.048 0.055 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 1 Au 0.057 0.059 0.061 0.078 0.083 0.092 0.093 0.101 6 Ag 5 B3u 7 Ag 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u 0.105 0.107 0.140 0.140 0.146 0.172 0.184 0.190 6 B2u 8 Ag 7 B3u 2 Au 5 B1g 8 B3u 9 Ag 7 B2u 0.222 0.229 0.260 0.263 0.272 0.276 0.292 0.296 6 B1g 8 B2u 3 B1u 7 B1g 9 B3u 8 B1g 9 B2u 10 Ag 0.328 0.334 0.339 0.343 0.362 0.388 0.408 0.428 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 0.438 0.452 0.465 0.470 0.473 0.476 0.497 0.509 10 B2u 11 B3u 11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 0.535 0.540 0.578 0.587 0.588 0.591 0.594 0.669 12 B2u 5 B1u 14 Ag 13 B3u 11 B1g 13 B2u 6 B1u 5 B2g 0.684 0.690 0.702 0.716 0.759 0.766 0.824 0.826 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 0.835 0.872 0.874 0.935 0.937 1.039 1.082 1.106 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.155 1.181 1.224 1.239 1.246 1.305 1.330 1.333 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u 1.376 1.401 1.444 1.451 1.495 1.524 1.537 1.553 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.570 1.605 1.628 1.655 1.722 1.811 1.813 1.850 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 1.871 1.917 1.939 1.944 2.017 2.054 2.142 2.268 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.360 2.361 2.362 2.365 2.396 2.534 2.629 3.106 21 B3u 21 B2u 23 Ag 9 Au 22 B2u 22 B3u 21 B1g 22 B1g 3.197 3.258 4.031 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.570290 0.558802 2 C 0.570290 0.558802 3 C 0.570290 0.558802 4 C 0.570290 0.558802 5 H -0.570290 -0.058802 6 H -0.570290 -0.058802 7 H -0.570290 -0.058802 8 H -0.570290 -0.058802 -------------------------------------------------------- Sum of atomic charges = -0.000000 Sum of spin charges = 2.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) -0.0000 Dipole Moment (Debye) X -0.0000 Y -0.0000 Z 0.0000 Tot 0.0000 Quadrupole Moments (Debye-Ang) XX -21.6327 XY -0.0000 YY -23.4198 XZ 0.0000 YZ 0.0000 ZZ -27.2762 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 -141.8843 XXXY -0.0000 XXYY -35.9386 XYYY -0.0000 YYYY -123.8514 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -33.6120 XYZZ 0.0000 YYZZ -31.0842 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -36.7242 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\SunJan2415:43:262021SunJan2415:43:262021\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: 9.56s(wall), 9.03s(cpu) Sun Jan 24 15:43:26 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************