Running Job 1 of 1 AVDZ/CBD_sf_td_pbe0_avdz.inp qchem AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_td_pbe0_avdz.inp_32040.0 /mnt/beegfs/tmpdir/qchem32040/ 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 11:05:55 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem32040// 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-PBE0 $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 = PBE0 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: 0.2500 Hartree-Fock + 0.7500 PBE Correlation: 1.0000 PBE 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 -155.3554286533 2.57e-02 2 -154.4051259735 2.48e-03 3 -154.3968021667 2.70e-03 4 -154.4642951625 1.25e-04 5 -154.4644360614 3.06e-05 6 -154.4644466604 6.10e-06 7 -154.4644474742 1.75e-06 8 -154.4644475315 3.49e-07 9 -154.4644475363 4.52e-08 10 -154.4644475348 4.38e-09 11 -154.4644475286 8.22e-10 Convergence criterion met --------------------------------------- SCF time: CPU 11.95s wall 12.00s = 2.005466247 SCF energy in the final basis set = -154.4644475286 Total energy in the final basis set = -154.4644475286 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 0.006660 0.000544 2 0 20 0.000881 0.000249 3 1 19 0.000760 0.000578 4 12 8 0.000945 0.000326 5 15 5 0.000567 0.000370 6 15 5 0.000118 0.000060 7 18 2 0.000019 0.000010 8 19 1 0.000007 0.000001 9 20 0 0.000005 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.6251 Total energy for state 1: -154.48741831 au : 0.0118 S( 2) --> S( 1) amplitude = 0.9942 alpha Excited state 2: excitation energy (eV) = 1.0593 Total energy for state 2: -154.42551841 au : 2.0014 S( 1) --> S( 1) amplitude = -0.6625 alpha S( 2) --> S( 2) amplitude = 0.7435 alpha Excited state 3: excitation energy (eV) = 1.6761 Total energy for state 3: -154.40285368 au : 0.0191 S( 1) --> S( 1) amplitude = 0.7464 alpha S( 2) --> S( 2) amplitude = 0.6632 alpha Excited state 4: excitation energy (eV) = 3.4598 Total energy for state 4: -154.33730278 au : 0.0181 S( 1) --> S( 2) amplitude = 0.9901 alpha Excited state 5: excitation energy (eV) = 3.7260 Total energy for state 5: -154.32751830 au : 1.0059 S( 2) --> V( 1) amplitude = 0.9949 alpha Excited state 6: excitation energy (eV) = 3.9683 Total energy for state 6: -154.31861395 au : 1.0060 S( 2) --> V( 2) amplitude = 0.9709 alpha S( 2) --> V( 7) amplitude = 0.1904 alpha Excited state 7: excitation energy (eV) = 4.1239 Total energy for state 7: -154.31289827 au : 1.0060 S( 2) --> V( 3) amplitude = 0.9904 alpha Excited state 8: excitation energy (eV) = 4.1649 Total energy for state 8: -154.31138858 au : 1.0099 D( 13) --> S( 1) amplitude = 0.9894 Excited state 9: excitation energy (eV) = 4.6980 Total energy for state 9: -154.29179772 au : 1.0059 S( 2) --> V( 4) amplitude = 0.9872 alpha Excited state 10: excitation energy (eV) = 5.1268 Total energy for state 10: -154.27604068 au : 1.0058 D( 12) --> S( 1) amplitude = -0.4528 S( 2) --> V( 9) amplitude = 0.8471 alpha S( 2) --> V( 19) amplitude = 0.2694 alpha Excited state 11: excitation energy (eV) = 5.1745 Total energy for state 11: -154.27428715 au : 1.0053 S( 2) --> V( 5) amplitude = 0.9989 alpha Excited state 12: excitation energy (eV) = 5.3550 Total energy for state 12: -154.26765428 au : 1.0058 S( 2) --> V( 6) amplitude = 0.5930 alpha S( 2) --> V( 8) amplitude = 0.7954 alpha Excited state 13: excitation energy (eV) = 5.4051 Total energy for state 13: -154.26581436 au : 1.0063 S( 2) --> V( 2) amplitude = -0.1930 alpha S( 2) --> V( 7) amplitude = 0.9435 alpha S( 2) --> V( 18) amplitude = 0.2502 alpha Excited state 14: excitation energy (eV) = 5.5603 Total energy for state 14: -154.26010987 au : 1.0060 S( 2) --> V( 6) amplitude = 0.8019 alpha S( 2) --> V( 8) amplitude = -0.5951 alpha Excited state 15: excitation energy (eV) = 5.8677 Total energy for state 15: -154.24881509 au : 1.0066 S( 1) --> V( 1) amplitude = 0.9905 alpha Excited state 16: excitation energy (eV) = 6.0187 Total energy for state 16: -154.24326403 au : 1.0109 D( 10) --> S( 1) amplitude = 0.4425 D( 13) --> S( 2) amplitude = -0.8827 Excited state 17: excitation energy (eV) = 6.0773 Total energy for state 17: -154.24110986 au : 1.0128 D( 11) --> S( 1) amplitude = -0.9942 Excited state 18: excitation energy (eV) = 6.0940 Total energy for state 18: -154.24049797 au : 1.0070 S( 1) --> V( 2) amplitude = 0.9601 alpha S( 1) --> V( 7) amplitude = 0.1998 alpha Excited state 19: excitation energy (eV) = 6.1065 Total energy for state 19: -154.24003905 au : 1.0062 S( 2) --> V( 10) amplitude = 0.9759 alpha Excited state 20: excitation energy (eV) = 6.1939 Total energy for state 20: -154.23682615 au : 1.0054 D( 12) --> S( 1) amplitude = -0.8731 S( 2) --> V( 9) amplitude = -0.4779 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 25.36s System time 0.00s Wall time 28.79s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -10.259 -10.258 -10.258 -10.258 -0.917 -0.716 -0.641 -0.542 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.540 -0.416 -0.415 -0.413 -0.338 -0.242 -0.163 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u 1 B2g 1 B3g -- Virtual -- 0.004 0.014 0.016 0.037 0.039 0.058 0.073 0.076 5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u 0.077 0.092 0.092 0.098 0.110 0.120 0.122 0.123 7 Ag 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u 8 Ag 6 B2u 0.142 0.159 0.162 0.186 0.203 0.209 0.245 0.249 2 Au 7 B3u 5 B1g 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u 0.281 0.283 0.302 0.303 0.323 0.324 0.354 0.355 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 3 B2g 4 B1u 0.358 0.360 0.397 0.413 0.432 0.465 0.467 0.476 11 Ag 3 B3g 10 B3u 3 Au 12 Ag 9 B1g 10 B2u 11 B3u 0.491 0.492 0.492 0.508 0.521 0.538 0.560 0.561 11 B2u 4 B3g 4 B2g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u 0.613 0.614 0.623 0.625 0.628 0.689 0.710 0.721 14 Ag 11 B1g 6 B1u 13 B3u 13 B2u 5 B2g 4 Au 12 B1g 0.723 0.743 0.806 0.818 0.852 0.863 0.879 0.915 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u 0.929 0.978 0.981 1.090 1.128 1.149 1.182 1.203 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u 1.256 1.296 1.307 1.351 1.377 1.384 1.425 1.464 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g 1.474 1.492 1.527 1.571 1.576 1.588 1.605 1.644 7 B2g 20 Ag 7 B3g 8 B2g 17 B1g 18 B3u 18 B2u 8 B3g 1.675 1.717 1.775 1.868 1.878 1.910 1.934 1.963 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g 1.965 1.992 2.082 2.098 2.201 2.345 2.411 2.435 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u 2.444 2.457 2.457 2.605 2.708 3.171 3.270 3.336 21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u 4.114 23 B1g Beta MOs, Unrestricted -- Occupied -- -10.251 -10.251 -10.250 -10.250 -0.892 -0.686 -0.616 -0.533 1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag -0.524 -0.408 -0.402 -0.333 -0.329 2 B1g 3 B3u 4 Ag 1 B1u 3 B2u -- Virtual -- -0.103 -0.035 0.010 0.019 0.022 0.040 0.072 0.080 1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag 0.083 0.085 0.097 0.097 0.107 0.114 0.120 0.123 5 B3u 7 Ag 1 Au 5 B2u 2 B2g 4 B1g 2 B3g 6 B3u 0.127 0.128 0.165 0.172 0.176 0.197 0.214 0.216 6 B2u 8 Ag 5 B1g 7 B3u 2 Au 8 B3u 9 Ag 7 B2u 0.258 0.261 0.291 0.293 0.308 0.311 0.328 0.328 6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 9 B2u 10 Ag 0.363 0.369 0.372 0.380 0.403 0.430 0.440 0.473 3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 9 B1g 0.477 0.486 0.503 0.511 0.513 0.516 0.535 0.556 10 B2u 11 B3u 11 B2u 13 Ag 4 B2g 4 B3g 12 B3u 10 B1g 0.575 0.575 0.616 0.622 0.630 0.634 0.660 0.713 12 B2u 5 B1u 14 Ag 11 B1g 13 B3u 13 B2u 6 B1u 5 B2g 0.724 0.731 0.745 0.766 0.809 0.828 0.885 0.887 4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 6 B3g 14 B2u 0.893 0.922 0.941 0.986 0.993 1.098 1.133 1.164 6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 1.211 1.234 1.279 1.304 1.313 1.363 1.389 1.396 6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 19 Ag 17 B3u 1.443 1.471 1.501 1.513 1.552 1.589 1.601 1.617 17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 1.633 1.671 1.694 1.719 1.787 1.875 1.885 1.921 18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 1.941 1.991 2.006 2.011 2.088 2.121 2.214 2.348 20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 2.437 2.441 2.450 2.460 2.473 2.618 2.714 3.187 9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g 3.289 3.351 4.131 23 B3u 23 B2u 23 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.331857 0.563805 2 C 0.331857 0.563805 3 C 0.331857 0.563805 4 C 0.331857 0.563805 5 H -0.331857 -0.063805 6 H -0.331857 -0.063805 7 H -0.331857 -0.063805 8 H -0.331857 -0.063805 -------------------------------------------------------- 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 -20.8007 XY 0.0000 YY -22.6799 XZ -0.0000 YZ 0.0000 ZZ -27.3112 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 -135.5770 XXXY -0.0000 XXYY -32.7011 XYYY -0.0000 YYYY -118.0853 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -32.6014 XYZZ -0.0000 YYZZ -29.9523 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.2483 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedJan2711:06:372021WedJan2711:06:372021\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: 42.19s(wall), 37.48s(cpu) Wed Jan 27 11:06:37 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************