Running Job 1 of 1 CBD_sf_td_M11_avdz.inp qchem CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_M11_avdz.inp_37772.0 /mnt/beegfs/tmpdir/qchem37772/ 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 Tue Mar 2 12:02:22 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem37772// 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-M11 $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 = M11 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 = 8 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: 0.4280 Hartree-Fock + 1.0000 M11 + LR-HF Correlation: 1.0000 M11 Using SG-3 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 -155.8153765377 2.59e-02 2 -154.5097018255 1.62e-03 3 -154.5299682276 9.05e-04 4 -154.5369447414 1.67e-04 5 -154.5372792561 1.44e-05 6 -154.5372838297 3.50e-06 7 -154.5372841040 7.80e-07 8 -154.5372841181 1.85e-07 9 -154.5372841192 3.30e-08 10 -154.5372841188 7.02e-09 11 -154.5372841180 1.38e-09 12 -154.5372841189 4.84e-10 Convergence criterion met --------------------------------------- SCF time: CPU 67.63s wall 68.00s = 2.004626835 SCF energy in the final basis set = -154.5372841189 Total energy in the final basis set = -154.5372841189 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 8 0.006262 0.001280 2 0 8 0.001745 0.000358 3 0 8 0.002616 0.002162 4 0 8 0.000789 0.000657 5 2 6 0.000198 0.000152 6 4 4 0.000063 0.000032 7 6 2 0.000029 0.000021 8 6 2 0.000013 0.000008 9 7 1 0.000005 0.000002 10 8 0 0.000004 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -1.5796 Total energy for state 1: -154.59533393 au : 0.0252 S( 2) --> S( 1) amplitude = 0.9564 alpha S( 2) --> V( 7) amplitude = 0.2196 alpha Excited state 2: excitation energy (eV) = -0.0338 Total energy for state 2: -154.53852683 au : 2.0104 S( 1) --> S( 1) amplitude = 0.6749 alpha S( 1) --> V( 7) amplitude = 0.1685 alpha S( 2) --> V( 4) amplitude = 0.5962 alpha S( 2) --> V( 12) amplitude = 0.3930 alpha Excited state 3: excitation energy (eV) = 1.0604 Total energy for state 3: -154.49831632 au : 0.0227 S( 1) --> S( 1) amplitude = 0.6967 alpha S( 1) --> V( 7) amplitude = 0.1517 alpha S( 2) --> V( 4) amplitude = -0.6182 alpha S( 2) --> V( 12) amplitude = -0.3248 alpha Excited state 4: excitation energy (eV) = 2.3504 Total energy for state 4: -154.45090994 au : 1.0076 S( 2) --> S( 2) amplitude = 0.9708 alpha S( 2) --> V( 17) amplitude = -0.2148 alpha Excited state 5: excitation energy (eV) = 2.6876 Total energy for state 5: -154.43851652 au : 0.0436 S( 1) --> V( 4) amplitude = 0.8271 alpha S( 1) --> V( 12) amplitude = 0.5154 alpha S( 2) --> S( 1) amplitude = -0.1788 alpha Excited state 6: excitation energy (eV) = 2.8023 Total energy for state 6: -154.43430018 au : 1.0093 S( 2) --> V( 1) amplitude = 0.9584 alpha S( 2) --> V( 8) amplitude = -0.1928 alpha S( 2) --> V( 13) amplitude = 0.1745 alpha Excited state 7: excitation energy (eV) = 2.9361 Total energy for state 7: -154.42938346 au : 1.0067 S( 2) --> V( 2) amplitude = 0.9458 alpha S( 2) --> V( 9) amplitude = 0.2001 alpha S( 2) --> V( 14) amplitude = -0.1969 alpha Excited state 8: excitation energy (eV) = 3.3102 Total energy for state 8: -154.41563587 au : 1.0074 S( 2) --> V( 5) amplitude = 0.9963 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 44.42s System time 0.00s Wall time 45.44s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.466 -10.466 -10.465 -10.465 -1.034 -0.826 -0.751 -0.651 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.646 -0.514 -0.513 -0.510 -0.427 -0.323 -0.239 2 B1g 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g -- Virtual -- 0.001 0.006 0.009 0.024 0.076 0.081 0.086 0.089 5 Ag 4 B3u 4 B2u 3 B1g 6 Ag 2 B1u 5 B3u 5 B2u 0.098 0.098 0.098 0.111 0.124 0.127 0.128 0.141 1 Au 2 B2g 7 Ag 2 B3g 4 B1g 6 B3u 6 B2u 5 B1g 0.150 0.160 0.204 0.216 0.230 0.257 0.289 0.303 8 Ag 2 Au 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 7 B1g 0.306 0.343 0.350 0.366 0.372 0.376 0.403 0.405 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 11 Ag 3 B2g 0.411 0.424 0.443 0.462 0.472 0.508 0.511 0.512 3 B3g 4 B1u 10 B3u 3 Au 12 Ag 10 B2u 9 B1g 11 B3u 0.531 0.556 0.557 0.557 0.560 0.597 0.605 0.611 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g 12 B2u 5 B1u 0.634 0.650 0.669 0.672 0.699 0.737 0.752 0.757 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 12 B1g 4 Au 0.767 0.783 0.851 0.861 0.914 0.923 0.938 0.965 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 0.984 1.032 1.042 1.161 1.161 1.195 1.229 1.298 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.344 1.356 1.363 1.419 1.433 1.473 1.487 1.509 16 B3u 8 B1u 16 B2u 18 Ag 17 B3u 17 B2u 19 Ag 16 B1g 1.566 1.572 1.613 1.615 1.640 1.661 1.673 1.735 7 B2g 20 Ag 17 B1g 7 B3g 18 B3u 8 B2g 18 B2u 8 B3g 1.761 1.804 1.847 1.952 1.957 1.972 2.010 2.027 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 2.043 2.063 2.142 2.165 2.263 2.389 2.477 2.489 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.502 2.505 2.526 2.660 2.765 3.223 3.327 3.391 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.140 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.456 -10.456 -10.456 -10.456 -1.008 -0.792 -0.722 -0.637 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.625 -0.497 -0.493 -0.423 -0.412 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.033 -0.023 -0.012 -0.008 0.013 0.016 0.044 0.054 1 B2g 5 Ag 4 B2u 4 B3u 3 B1g 1 B3g 2 B1u 6 Ag 0.067 0.073 0.075 0.076 0.080 0.089 0.117 0.118 2 B2g 5 B2u 5 B3u 1 Au 7 Ag 2 B3g 6 B2u 6 B3u 0.118 0.129 0.132 0.173 0.197 0.218 0.221 0.248 4 B1g 5 B1g 8 Ag 7 B3u 7 B2u 8 B3u 2 Au 9 Ag 0.254 0.296 0.301 0.342 0.342 0.361 0.366 0.370 6 B1g 7 B1g 8 B2u 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 0.400 0.405 0.410 0.442 0.445 0.464 0.468 0.508 3 B2g 3 B3g 11 Ag 10 B3u 4 B1u 3 Au 12 Ag 10 B2u 0.510 0.510 0.528 0.552 0.566 0.570 0.570 0.597 11 B3u 9 B1g 11 B2u 13 Ag 4 B2g 12 B3u 4 B3g 10 B1g 0.609 0.621 0.629 0.650 0.663 0.664 0.739 0.753 12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 12 B1g 0.755 0.759 0.783 0.800 0.845 0.857 0.930 0.949 5 B2g 4 Au 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g 0.955 0.957 0.972 1.025 1.046 1.151 1.152 1.206 15 B2u 6 B2g 14 B1g 15 B3u 15 Ag 15 B1g 16 Ag 17 Ag 1.259 1.316 1.333 1.344 1.361 1.419 1.440 1.470 6 Au 7 B1u 16 B3u 16 B2u 8 B1u 18 Ag 17 B3u 19 Ag 1.481 1.495 1.570 1.574 1.608 1.622 1.664 1.677 17 B2u 16 B1g 20 Ag 7 B2g 17 B1g 7 B3g 18 B3u 8 B2g 1.693 1.745 1.753 1.777 1.843 1.930 1.931 1.968 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 19 B2u 18 B1g 21 Ag 1.993 2.038 2.074 2.083 2.127 2.184 2.268 2.373 20 B3u 19 B1g 9 B2g 8 Au 20 B2u 9 B3g 22 Ag 20 B1g 2.469 2.471 2.477 2.495 2.501 2.631 2.730 3.197 21 B2u 23 Ag 21 B3u 22 B2u 9 Au 22 B3u 21 B1g 22 B1g 3.312 3.359 4.111 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.234301 0.558283 2 C 0.234301 0.558283 3 C 0.234301 0.558283 4 C 0.234301 0.558283 5 H -0.234301 -0.058283 6 H -0.234301 -0.058283 7 H -0.234301 -0.058283 8 H -0.234301 -0.058283 -------------------------------------------------------- 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 -20.5801 XY -0.0000 YY -22.5266 XZ 0.0000 YZ 0.0000 ZZ -27.4200 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 -134.5524 XXXY -0.0000 XXYY -31.8199 XYYY -0.0000 YYYY -117.3018 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -32.4371 XYZZ -0.0000 YYZZ -29.8376 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -35.2723 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\TueMar212:04:162021TueMar212:04:162021\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: 113.74s(wall), 112.20s(cpu) Tue Mar 2 12:04:16 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************