Running Job 1 of 1 AVDZ/CBD_sf_cis_avdz.inp qchem AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s AVDZ/CBD_sf_cis_avdz.inp_9358.0 /mnt/beegfs/tmpdir/qchem9358/ 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 Mar 19 12:03:20 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem9358// 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-CIS $end $molecule 0 3 C 0.000000 1.017702 0.000000 C 1.017702 -0.000000 0.000000 C -1.017702 0.000000 0.000000 C -0.000000 -1.017702 0.000000 H 0.000000 2.092429 0.000000 H 2.092429 -0.000000 0.000000 H -0.000000 -2.092429 0.000000 H -2.092429 0.000000 0.000000 $end $rem JOBTYPE = sp METHOD = HF 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 = 10 CIS_SINGLETS = TRUE CIS_TRIPLETS = TRUE RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 C 1.0177020000 -0.0000000000 0.0000000000 2 C 0.0000000000 1.0177020000 -0.0000000000 3 C -0.0000000000 -1.0177020000 0.0000000000 4 C -1.0177020000 0.0000000000 -0.0000000000 5 H 2.0924290000 -0.0000000000 0.0000000000 6 H 0.0000000000 2.0924290000 -0.0000000000 7 H -2.0924290000 0.0000000000 -0.0000000000 8 H -0.0000000000 -2.0924290000 0.0000000000 ---------------------------------------------------------------- Molecular Point Group D4h NOp = 16 Largest Abelian Subgroup D2h NOp = 8 Nuclear Repulsion Energy = 99.44981958 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) 1.439248 C ( 3) 1.439248 2.035404 C ( 4) 2.035404 1.439248 1.439248 H ( 5) 1.074727 2.326795 2.326795 3.110131 H ( 6) 2.326795 1.074727 3.110131 2.326795 2.959141 H ( 7) 3.110131 2.326795 2.326795 1.074727 4.184858 2.959141 H ( 8) 2.326795 3.110131 1.074727 2.326795 2.959141 4.184858 H ( 7) H ( 8) 2.959141 A cutoff of 1.0D-12 yielded 1596 shell pairs There are 8396 function pairs ( 9496 Cartesian) Smallest overlap matrix eigenvalue = 1.01E-05 Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = 0.0000000023 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 -155.1837102405 2.76e-02 2 -153.6253389510 1.86e-03 3 -153.6672710113 4.83e-04 4 -153.6707407395 1.39e-04 5 -153.6709495451 4.22e-05 6 -153.6709880136 1.91e-05 7 -153.6709992279 5.81e-06 8 -153.6710003747 9.87e-07 9 -153.6710004063 1.90e-07 10 -153.6710004044 3.37e-08 11 -153.6710004050 7.09e-09 12 -153.6710004067 1.32e-09 13 -153.6710004048 2.90e-10 Convergence criterion met --------------------------------------- SCF time: CPU 4.41s wall 5.00s = 2.017345498 SCF energy in the final basis set = -153.6710004048 Total energy in the final basis set = -153.6710004048 Spin-flip UCIS calculation will be performed CIS energy converged when residual is below 10e- 6 NRoots was altered as: 10 --> 12 --------------------------------------------------- Iter Rts Conv Rts Left Ttl Dev Max Dev --------------------------------------------------- 1 0 12 0.012733 0.002633 2 0 12 0.004734 0.000799 3 0 12 0.001705 0.000268 4 0 12 0.001157 0.000398 5 1 11 0.000432 0.000155 6 4 8 0.000256 0.000103 7 4 8 0.000205 0.000089 8 7 5 0.000060 0.000024 9 9 3 0.000020 0.000006 10 10 2 0.000010 0.000002 11 12 0 0.000007 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.1342 Total energy for state 1: -153.67593114 au : 0.1114 D( 10) --> V( 21) amplitude = -0.1652 S( 1) --> V( 3) amplitude = 0.5918 alpha S( 1) --> V( 15) amplitude = -0.3412 alpha S( 2) --> V( 4) amplitude = 0.5918 alpha S( 2) --> V( 16) amplitude = 0.3412 alpha Excited state 2: excitation energy (eV) = 0.1837 Total energy for state 2: -153.66424970 au : 2.0490 S( 1) --> V( 3) amplitude = -0.6091 alpha S( 1) --> V( 15) amplitude = 0.3426 alpha S( 2) --> V( 4) amplitude = 0.6091 alpha S( 2) --> V( 16) amplitude = 0.3426 alpha Excited state 3: excitation energy (eV) = 2.4587 Total energy for state 3: -153.58064361 au : 0.0475 S( 1) --> V( 4) amplitude = 0.6428 alpha S( 1) --> V( 16) amplitude = 0.2831 alpha S( 2) --> V( 3) amplitude = -0.6428 alpha S( 2) --> V( 15) amplitude = 0.2831 alpha Excited state 4: excitation energy (eV) = 2.9182 Total energy for state 4: -153.56375991 au : 0.0373 S( 1) --> V( 4) amplitude = 0.6490 alpha S( 1) --> V( 16) amplitude = 0.2751 alpha S( 2) --> V( 3) amplitude = 0.6490 alpha S( 2) --> V( 15) amplitude = -0.2751 alpha Excited state 5: excitation energy (eV) = 5.1316 Total energy for state 5: -153.48241634 au : 1.0251 S( 2) --> S( 1) amplitude = 0.9179 alpha S( 2) --> V( 14) amplitude = 0.3373 alpha Excited state 6: excitation energy (eV) = 5.1316 Total energy for state 6: -153.48241634 au : 1.0251 S( 1) --> S( 1) amplitude = 0.9179 alpha S( 1) --> V( 14) amplitude = 0.3373 alpha Excited state 7: excitation energy (eV) = 5.4532 Total energy for state 7: -153.47059755 au : 1.0312 S( 1) --> S( 2) amplitude = -0.6253 alpha S( 1) --> V( 7) amplitude = -0.2372 alpha S( 1) --> V( 12) amplitude = -0.1778 alpha S( 2) --> V( 1) amplitude = 0.6253 alpha S( 2) --> V( 8) amplitude = -0.2372 alpha S( 2) --> V( 13) amplitude = 0.1778 alpha Excited state 8: excitation energy (eV) = 5.5638 Total energy for state 8: -153.46653429 au : 1.0255 S( 1) --> S( 2) amplitude = 0.6359 alpha S( 1) --> V( 7) amplitude = 0.2054 alpha S( 1) --> V( 12) amplitude = 0.1892 alpha S( 2) --> V( 1) amplitude = 0.6359 alpha S( 2) --> V( 8) amplitude = -0.2054 alpha S( 2) --> V( 13) amplitude = 0.1892 alpha Excited state 9: excitation energy (eV) = 5.7295 Total energy for state 9: -153.46044336 au : 1.0226 S( 1) --> V( 1) amplitude = 0.6332 alpha S( 1) --> V( 8) amplitude = -0.2698 alpha S( 2) --> S( 2) amplitude = -0.6332 alpha S( 2) --> V( 7) amplitude = -0.2698 alpha Excited state 10: excitation energy (eV) = 5.8331 Total energy for state 10: -153.45663832 au : 1.0196 S( 1) --> V( 1) amplitude = 0.6452 alpha S( 1) --> V( 8) amplitude = -0.2372 alpha S( 2) --> S( 2) amplitude = 0.6452 alpha S( 2) --> V( 7) amplitude = 0.2372 alpha Excited state 11: excitation energy (eV) = 6.3504 Total energy for state 11: -153.43762579 au : 1.0273 S( 2) --> V( 2) amplitude = 0.6729 alpha S( 2) --> V( 9) amplitude = 0.5949 alpha S( 2) --> V( 11) amplitude = 0.3031 alpha S( 2) --> V( 14) amplitude = -0.1726 alpha S( 2) --> V( 20) amplitude = 0.1662 alpha Excited state 12: excitation energy (eV) = 6.3504 Total energy for state 12: -153.43762579 au : 1.0273 S( 1) --> V( 2) amplitude = 0.6729 alpha S( 1) --> V( 9) amplitude = -0.5949 alpha S( 1) --> V( 11) amplitude = 0.3031 alpha S( 1) --> V( 14) amplitude = 0.1726 alpha S( 1) --> V( 20) amplitude = -0.1662 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 25.84s System time 0.00s Wall time 40.34s -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Unrestricted -- Occupied -- -11.255 -11.255 -11.255 -11.254 -1.195 -0.899 -0.899 -0.718 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 2 B1g -0.708 -0.565 -0.554 -0.518 -0.518 -0.289 -0.289 3 A1g 1 A2u 1 B2g 3 Eu 3 Eu 1 Eg 1 Eg -- Virtual -- 0.038 0.043 0.043 0.058 0.116 0.124 0.132 0.132 4 A1g 4 Eu 4 Eu 3 B1g 2 A2u 2 B2g 5 Eu 5 Eu 0.134 0.142 0.144 0.144 0.160 0.168 0.168 0.176 1 B2u 5 A1g 2 Eg 2 Eg 4 B1g 6 Eu 6 Eu 6 A1g 0.192 0.214 0.255 0.255 0.319 0.332 0.332 0.333 1 A2g 2 B2u 7 Eu 7 Eu 7 A1g 8 Eu 8 Eu 5 B1g 0.370 0.385 0.420 0.420 0.423 0.433 0.453 0.453 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g 3 Eg 3 Eg 0.468 0.473 0.518 0.528 0.556 0.556 0.583 0.583 8 A1g 1 B1u 3 B2u 9 A1g 10 Eu 10 Eu 11 Eu 11 Eu 0.623 0.623 0.638 0.642 0.661 0.661 0.663 0.690 4 Eg 4 Eg 10 A1g 3 A2g 12 Eu 12 Eu 7 B1g 4 A2u 0.704 0.724 0.768 0.768 0.828 0.841 0.846 0.848 8 B1g 4 B2g 13 Eu 13 Eu 5 A2u 1 A1u 9 B1g 5 Eg 0.848 0.886 1.033 1.033 1.034 1.052 1.052 1.104 5 Eg 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 6 Eg 15 Eu 1.104 1.108 1.193 1.290 1.303 1.352 1.379 1.416 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g 5 B2u 2 B1u 1.466 1.507 1.507 1.571 1.631 1.631 1.640 1.719 6 A2u 16 Eu 16 Eu 13 A1g 17 Eu 17 Eu 6 B2g 14 A1g 1.722 1.725 1.725 1.730 1.851 1.851 1.875 1.875 5 A2g 7 Eg 7 Eg 12 B1g 18 Eu 18 Eu 8 Eg 8 Eg 1.921 2.029 2.046 2.046 2.134 2.225 2.259 2.282 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2 A1u 20 Eu 2.282 2.297 2.323 2.323 2.386 2.636 2.712 2.749 20 Eu 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 7 B2u 21 Eu 2.749 2.775 2.823 2.823 3.031 3.452 3.669 3.669 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 23 Eu 23 Eu 4.440 16 B1g Beta MOs, Unrestricted -- Occupied -- -11.244 -11.243 -11.243 -11.243 -1.148 -0.845 -0.845 -0.695 1 A1g 1 Eu 1 Eu 1 B1g 2 A1g 2 Eu 2 Eu 3 A1g -0.690 -0.536 -0.507 -0.507 -0.385 2 B1g 1 B2g 3 Eu 3 Eu 1 A2u -- Virtual -- 0.038 0.044 0.044 0.058 0.075 0.075 0.124 0.125 4 A1g 4 Eu 4 Eu 3 B1g 1 Eg 1 Eg 2 A2u 2 B2g 0.134 0.134 0.145 0.159 0.162 0.169 0.169 0.180 5 Eu 5 Eu 5 A1g 1 B2u 4 B1g 6 Eu 6 Eu 6 A1g 0.180 0.180 0.192 0.261 0.261 0.325 0.333 0.336 2 Eg 2 Eg 1 A2g 7 Eu 7 Eu 7 A1g 2 B2u 5 B1g 0.346 0.346 0.383 0.397 0.424 0.424 0.424 0.436 8 Eu 8 Eu 6 B1g 3 A2u 9 Eu 9 Eu 3 B2g 2 A2g 0.465 0.465 0.481 0.509 0.533 0.553 0.566 0.566 3 Eg 3 Eg 8 A1g 1 B1u 9 A1g 3 B2u 10 Eu 10 Eu 0.598 0.598 0.640 0.650 0.651 0.651 0.675 0.675 11 Eu 11 Eu 10 A1g 3 A2g 4 Eg 4 Eg 12 Eu 12 Eu 0.694 0.707 0.709 0.727 0.775 0.775 0.848 0.854 7 B1g 4 A2u 8 B1g 4 B2g 13 Eu 13 Eu 1 A1u 9 B1g 0.875 0.875 0.882 0.927 1.039 1.039 1.039 1.094 5 Eg 5 Eg 5 A2u 4 B2u 14 Eu 14 Eu 4 A2g 6 Eg 1.094 1.111 1.111 1.131 1.205 1.294 1.308 1.368 6 Eg 15 Eu 15 Eu 10 B1g 11 A1g 12 A1g 11 B1g 5 B2g 1.404 1.467 1.493 1.512 1.512 1.584 1.643 1.647 5 B2u 2 B1u 6 A2u 16 Eu 16 Eu 13 A1g 6 B2g 17 Eu 1.647 1.731 1.731 1.740 1.755 1.755 1.876 1.876 17 Eu 12 B1g 5 A2g 14 A1g 7 Eg 7 Eg 18 Eu 18 Eu 1.907 1.907 1.942 2.041 2.051 2.051 2.134 2.252 8 Eg 8 Eg 6 B2u 7 A2u 19 Eu 19 Eu 6 A2g 13 B1g 2.287 2.287 2.296 2.317 2.343 2.343 2.391 2.639 20 Eu 20 Eu 2 A1u 15 A1g 9 Eg 9 Eg 7 B2g 14 B1g 2.734 2.754 2.754 2.777 2.836 2.836 3.036 3.463 7 B2u 21 Eu 21 Eu 16 A1g 22 Eu 22 Eu 7 A2g 15 B1g 3.681 3.681 4.449 23 Eu 23 Eu 16 B1g -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 C 0.206717 0.581046 2 C 0.206717 0.581046 3 C 0.206717 0.581046 4 C 0.206717 0.581046 5 H -0.206717 -0.081046 6 H -0.206717 -0.081046 7 H -0.206717 -0.081046 8 H -0.206717 -0.081046 -------------------------------------------------------- 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 -21.7353 XY -0.0000 YY -21.7353 XZ -0.0000 YZ -0.0000 ZZ -27.9234 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 -108.7160 XXXY -0.0000 XXYY -45.7452 XYYY -0.0000 YYYY -108.7160 XXXZ 0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -30.9926 XYZZ -0.0000 YYZZ -30.9926 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.6565 ----------------------------------------------------------------- Archival summary: 1\1\compute-3-0.local\SP\HF\BasisUnspecified\44(3)\emonino\FriMar1912:04:082021FriMar1912:04:082021\0\\#,HF,BasisUnspecified,\\0,3\C\H,1,1.07473\C,1,1.43925,2,135\H,3,1.07473,1,135,2,-0,0\C,3,1.43925,1,90,2,180,0\H,5,1.07473,3,135,1,180,0\C,5,1.43925,3,90,1,-0,0\H,7,1.07473,5,135,3,180,0\\HF=-153.671\\@ Total job time: 47.76s(wall), 30.43s(cpu) Fri Mar 19 12:04:08 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************