Running Job 1 of 1 6-31+G_d/CBD_sf_td_cam_b3lyp_6_31G_d.inp qchem 6-31+G_d/CBD_sf_td_cam_b3lyp_6_31G_d.inp_27209.0 /mnt/beegfs/tmpdir/qchem27209/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s 6-31+G_d/CBD_sf_td_cam_b3lyp_6_31G_d.inp_27209.0 /mnt/beegfs/tmpdir/qchem27209/ 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 Jan 27 16:20:26 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem27209// 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-CAM-B3LYP $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 = CAM-B3LYP BASIS = 6-31+G* SCF_CONVERGENCE = 9 THRESH = 12 PURECART = 1111 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 Q-Chem warning in module forms1/BasisType.C, line 1983: You are not using the predefined 5D/6D in this basis set. Requested basis set is 6-31+G(d) There are 28 shells and 80 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 406 shell pairs There are 3352 function pairs ( 3702 Cartesian) Smallest overlap matrix eigenvalue = 2.41E-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: 0.1900 Hartree-Fock + 0.3500 B88 + 0.4600 muB88 + LR-HF Correlation: 0.1900 VWN5 + 0.8100 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 -155.5624435960 3.98e-02 2 -154.5110045789 2.73e-03 3 -154.5250425176 2.10e-03 4 -154.5403720165 1.79e-04 5 -154.5405179203 3.11e-05 6 -154.5405238561 1.01e-05 7 -154.5405248695 1.98e-06 8 -154.5405249097 3.61e-07 9 -154.5405249096 5.23e-08 10 -154.5405249098 8.75e-09 11 -154.5405249105 1.10e-09 12 -154.5405249105 1.61e-10 Convergence criterion met --------------------------------------- SCF time: CPU 6.29s wall 7.00s = 2.004976923 SCF energy in the final basis set = -154.5405249105 Total energy in the final basis set = -154.5405249105 Spin-flip DFT calculation will be performed CIS energy converged when residual is below 10e- 6 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 20 0.013750 0.001026 2 0 20 0.002916 0.000571 3 0 20 0.001027 0.000475 4 4 16 0.000763 0.000546 5 11 9 0.000170 0.000070 6 13 7 0.001286 0.000745 7 15 5 0.000264 0.000118 8 16 4 0.000212 0.000154 9 17 3 0.000046 0.000028 10 18 2 0.000015 0.000006 11 19 1 0.000008 0.000001 12 20 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.8479 Total energy for state 1: -154.57168445 au : 0.0138 S( 2) --> S( 1) amplitude = 0.9904 alpha Excited state 2: excitation energy (eV) = 0.9020 Total energy for state 2: -154.50737812 au : 1.9895 S( 1) --> S( 1) amplitude = -0.6361 alpha S( 2) --> S( 2) amplitude = 0.7547 alpha Excited state 3: excitation energy (eV) = 1.4886 Total energy for state 3: -154.48582008 au : 0.0292 S( 1) --> S( 1) amplitude = 0.7642 alpha S( 2) --> S( 2) amplitude = 0.6338 alpha Excited state 4: excitation energy (eV) = 3.2920 Total energy for state 4: -154.41954674 au : 0.0228 S( 1) --> S( 2) amplitude = 0.9771 alpha S( 1) --> V( 12) amplitude = -0.1774 alpha Excited state 5: excitation energy (eV) = 4.0385 Total energy for state 5: -154.39211106 au : 1.0076 S( 2) --> V( 1) amplitude = 0.9860 alpha Excited state 6: excitation energy (eV) = 4.0877 Total energy for state 6: -154.39030481 au : 1.0070 D( 13) --> S( 1) amplitude = -0.2498 S( 2) --> V( 2) amplitude = 0.9331 alpha S( 2) --> V( 9) amplitude = 0.1602 alpha S( 2) --> V( 16) amplitude = 0.1534 alpha Excited state 7: excitation energy (eV) = 4.2046 Total energy for state 7: -154.38601021 au : 1.0110 D( 13) --> S( 1) amplitude = 0.9588 S( 2) --> V( 2) amplitude = 0.2514 alpha Excited state 8: excitation energy (eV) = 4.2782 Total energy for state 8: -154.38330255 au : 1.0086 S( 2) --> V( 3) amplitude = 0.9871 alpha Excited state 9: excitation energy (eV) = 4.9708 Total energy for state 9: -154.35785025 au : 1.0058 S( 2) --> V( 5) amplitude = 0.9982 alpha Excited state 10: excitation energy (eV) = 4.9964 Total energy for state 10: -154.35691053 au : 1.0081 S( 2) --> V( 4) amplitude = 0.9799 alpha Excited state 11: excitation energy (eV) = 5.0460 Total energy for state 11: -154.35508617 au : 1.0054 D( 11) --> S( 1) amplitude = 0.4995 S( 2) --> V( 8) amplitude = 0.7667 alpha S( 2) --> V( 17) amplitude = 0.3967 alpha Excited state 12: excitation energy (eV) = 5.2769 Total energy for state 12: -154.34660280 au : 1.0066 S( 2) --> V( 6) amplitude = 0.2526 alpha S( 2) --> V( 7) amplitude = 0.9561 alpha Excited state 13: excitation energy (eV) = 5.4964 Total energy for state 13: -154.33853499 au : 1.0076 S( 2) --> V( 6) amplitude = 0.9645 alpha S( 2) --> V( 7) amplitude = -0.2554 alpha Excited state 14: excitation energy (eV) = 5.8036 Total energy for state 14: -154.32724813 au : 1.0076 S( 2) --> V( 2) amplitude = -0.2029 alpha S( 2) --> V( 9) amplitude = 0.9031 alpha S( 2) --> V( 16) amplitude = 0.3219 alpha Excited state 15: excitation energy (eV) = 6.0081 Total energy for state 15: -154.31973227 au : 1.0156 D( 12) --> S( 1) amplitude = 0.9890 Excited state 16: excitation energy (eV) = 6.0947 Total energy for state 16: -154.31654791 au : 1.0130 D( 10) --> S( 1) amplitude = 0.3853 D( 13) --> S( 2) amplitude = -0.9018 D( 13) --> V( 12) amplitude = 0.1634 Excited state 17: excitation energy (eV) = 6.1964 Total energy for state 17: -154.31281255 au : 1.0034 S( 2) --> V( 10) amplitude = 0.9931 alpha Excited state 18: excitation energy (eV) = 6.2232 Total energy for state 18: -154.31182655 au : 1.0131 S( 1) --> V( 2) amplitude = 0.9422 alpha S( 1) --> V( 9) amplitude = 0.1791 alpha S( 2) --> V( 11) amplitude = 0.1751 alpha Excited state 19: excitation energy (eV) = 6.2485 Total energy for state 19: -154.31089531 au : 1.0115 S( 1) --> V( 1) amplitude = 0.9778 alpha Excited state 20: excitation energy (eV) = 6.2876 Total energy for state 20: -154.30946125 au : 1.0045 D( 11) --> S( 1) amplitude = 0.8332 S( 2) --> V( 8) amplitude = -0.5306 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 11.47s System time 0.00s Wall time 15.68s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.280 -10.280 -10.280 -10.280 -0.972 -0.772 -0.700 -0.599 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.597 -0.472 -0.466 -0.466 -0.390 -0.287 -0.204 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.049 0.049 0.053 0.072 0.080 0.091 0.103 0.120 4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag 0.123 0.125 0.132 0.140 0.185 0.191 0.203 0.207 2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u 0.214 0.236 0.256 0.299 0.305 0.322 0.385 0.390 7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 7 B1g 8 B2u 0.634 0.642 0.721 0.724 0.736 0.750 0.757 0.797 9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au 0.818 0.887 0.897 0.916 0.966 0.987 1.072 1.083 9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag 1.131 1.246 1.276 1.341 1.344 1.415 1.562 1.628 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 4 B2g 4 B3g 1.677 1.698 1.794 1.957 2.078 2.080 2.138 2.314 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 15 Ag 4 Au 2.365 2.445 2.499 2.543 2.624 2.715 2.797 3.005 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g 3.098 15 B1g Beta MOs, Unrestricted -- Occupied -- -10.273 -10.273 -10.272 -10.272 -0.948 -0.743 -0.675 -0.591 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.582 -0.464 -0.454 -0.381 -0.377 2 B1g 3 B3u 4 Ag 3 B2u 1 B1u -- Virtual -- -0.061 0.004 0.048 0.049 0.052 0.072 0.092 0.101 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.122 0.124 0.125 0.130 0.138 0.147 0.189 0.205 7 Ag 1 Au 5 B3u 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 0.209 0.230 0.230 0.240 0.258 0.308 0.318 0.325 6 B2u 7 B3u 2 Au 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 0.394 0.397 0.639 0.663 0.727 0.753 0.756 0.768 7 B1g 8 B2u 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g 0.794 0.828 0.831 0.898 0.903 0.927 0.974 0.994 3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 1.082 1.090 1.144 1.258 1.283 1.351 1.382 1.459 11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u 1.602 1.665 1.687 1.714 1.809 1.989 2.096 2.118 4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g 2.171 2.353 2.403 2.463 2.536 2.551 2.646 2.751 15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 2.816 3.014 3.107 15 B2u 14 B1g 15 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C -0.195513 0.528866 2 C -0.195513 0.528866 3 C -0.195513 0.528866 4 C -0.195513 0.528866 5 H 0.195513 -0.028866 6 H 0.195513 -0.028866 7 H 0.195513 -0.028866 8 H 0.195513 -0.028866 -------------------------------------------------------- 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 -21.0017 XY -0.0000 YY -22.8732 XZ 0.0000 YZ 0.0000 ZZ -27.6979 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 -137.4755 XXXY -0.0000 XXYY -34.4814 XYYY 0.0000 YYYY -120.2424 XXXZ 0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -33.8442 XYZZ -0.0000 YYZZ -31.4231 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -38.4528 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedJan2716:20:492021WedJan2716:20:492021\0\\#,ProcedureUnspecified,6-31+G*,\\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: 23.21s(wall), 17.88s(cpu) Wed Jan 27 16:20:49 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************