Running Job 1 of 1 h2_1.65.inp qchem h2_1.65.inp_46661.0 /mnt/beegfs/tmpdir/qchem46661/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.65.inp_46661.0 /mnt/beegfs/tmpdir/qchem46661/ 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 Jan 22 16:33:17 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem46661// 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: 4 NElect 2 Mult 3 Checking the input file for inconsistencies... ...done. -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment SF-TDDFT $end $molecule 0 3 H 0 0 0 H 0 0 1.65 $end $rem JOBTYPE = sp METHOD = BHHLYP BASIS = CC-PVQZ PURECART = 2222 SCF_CONVERGENCE = 9 THRESH = 12 MAX_SCF_CYCLES = 100 MAX_CIS_CYCLES = 100 SPIN_FLIP = TRUE UNRESTRICTED = TRUE CIS_N_ROOTS = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -0.8250000000 2 H 0.0000000000 0.0000000000 0.8250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.32071346 hartrees There are 2 alpha and 0 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 cc-pVQZ There are 20 shells and 70 basis functions Total QAlloc Memory Limit 5000 MB Mega-Array Size 188 MB MEM_STATIC part 192 MB Distance Matrix (Angstroms) H ( 1) H ( 2) 1.650000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.14E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000015 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SAD guess density has 0.090382 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: 0.5000 Hartree-Fock + 0.5000 B88 Correlation: 1.0000 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 0.2396224240 8.65e-04 2 -0.9309052300 8.89e-03 3 -0.9326493664 8.62e-03 4 -0.9508954725 5.45e-03 5 -0.9702948258 7.86e-04 6 -0.9712666318 3.43e-05 7 -0.9712692655 6.47e-07 8 -0.9712692673 4.10e-07 9 -0.9712692676 3.93e-09 10 -0.9712692676 5.05e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.52s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9712692676 Total energy in the final basis set = -0.9712692676 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 0.056950 0.004044 2 0 20 0.003577 0.001614 3 6 14 0.000061 0.000017 4 20 0 0.000002 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 2.4653 Total energy for state 1: -0.88067042 au : 0.0432 S( 1) --> S( 2) amplitude = 0.1733 alpha S( 2) --> S( 1) amplitude = 0.9624 alpha S( 2) --> V( 1) amplitude = -0.1724 alpha Excited state 2: excitation energy (eV) = 5.1071 Total energy for state 2: -0.78358692 au : 1.9619 S( 1) --> S( 1) amplitude = 0.6706 alpha S( 1) --> V( 1) amplitude = -0.1578 alpha S( 2) --> S( 2) amplitude = 0.6798 alpha S( 2) --> V( 2) amplitude = 0.2449 alpha Excited state 3: excitation energy (eV) = 8.5072 Total energy for state 3: -0.65863640 au : 0.1767 S( 1) --> S( 1) amplitude = -0.6981 alpha S( 2) --> S( 2) amplitude = 0.7046 alpha Excited state 4: excitation energy (eV) = 11.3693 Total energy for state 4: -0.55345630 au : 0.2931 S( 1) --> S( 2) amplitude = 0.8378 alpha S( 1) --> V( 2) amplitude = 0.2432 alpha S( 2) --> S( 1) amplitude = -0.2547 alpha S( 2) --> V( 1) amplitude = -0.4028 alpha Excited state 5: excitation energy (eV) = 12.4570 Total energy for state 5: -0.51348428 au : 0.8189 S( 1) --> S( 2) amplitude = 0.4593 alpha S( 2) --> V( 1) amplitude = 0.8780 alpha Excited state 6: excitation energy (eV) = 14.0437 Total energy for state 6: -0.45517408 au : 0.9542 S( 1) --> S( 1) amplitude = -0.2181 alpha S( 1) --> V( 1) amplitude = -0.3407 alpha S( 2) --> S( 2) amplitude = -0.1916 alpha S( 2) --> V( 2) amplitude = 0.8897 alpha Excited state 7: excitation energy (eV) = 16.0700 Total energy for state 7: -0.38070885 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9919 alpha Excited state 8: excitation energy (eV) = 16.0700 Total energy for state 8: -0.38070885 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9919 alpha Excited state 9: excitation energy (eV) = 17.2009 Total energy for state 9: -0.33914828 au : 0.9313 S( 1) --> V( 1) amplitude = 0.9155 alpha S( 2) --> V( 2) amplitude = 0.3725 alpha Excited state 10: excitation energy (eV) = 18.9451 Total energy for state 10: -0.27505071 au : 0.9158 S( 1) --> S( 2) amplitude = -0.2346 alpha S( 1) --> V( 2) amplitude = 0.8973 alpha S( 2) --> V( 1) amplitude = 0.1633 alpha S( 2) --> V( 5) amplitude = 0.3254 alpha Excited state 11: excitation energy (eV) = 19.6335 Total energy for state 11: -0.24975208 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8384 alpha S( 2) --> V( 7) amplitude = -0.5434 alpha Excited state 12: excitation energy (eV) = 19.6335 Total energy for state 12: -0.24975208 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8384 alpha S( 2) --> V( 6) amplitude = 0.5434 alpha Excited state 13: excitation energy (eV) = 20.0285 Total energy for state 13: -0.23523585 au : 0.9448 S( 1) --> V( 2) amplitude = -0.3312 alpha S( 2) --> V( 5) amplitude = 0.9331 alpha Excited state 14: excitation energy (eV) = 22.3268 Total energy for state 14: -0.15077294 au : 1.0000 S( 1) --> V( 4) amplitude = 0.5440 alpha S( 2) --> V( 7) amplitude = 0.8387 alpha Excited state 15: excitation energy (eV) = 22.3268 Total energy for state 15: -0.15077294 au : 1.0000 S( 1) --> V( 3) amplitude = -0.5440 alpha S( 2) --> V( 6) amplitude = 0.8387 alpha Excited state 16: excitation energy (eV) = 24.1545 Total energy for state 16: -0.08360693 au : 0.9851 S( 1) --> V( 5) amplitude = 0.9690 alpha S( 2) --> V( 8) amplitude = 0.2224 alpha Excited state 17: excitation energy (eV) = 26.1276 Total energy for state 17: -0.01109694 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9914 alpha Excited state 18: excitation energy (eV) = 26.1276 Total energy for state 18: -0.01109694 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9914 alpha Excited state 19: excitation energy (eV) = 29.4713 Total energy for state 19: 0.11177965 au : 1.0002 S( 1) --> V( 5) amplitude = -0.2198 alpha S( 2) --> V( 8) amplitude = 0.9709 alpha Excited state 20: excitation energy (eV) = 33.7547 Total energy for state 20: 0.26919253 au : 0.9998 S( 1) --> V( 8) amplitude = 0.9599 alpha S( 2) --> V( 9) amplitude = 0.2460 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.07s System time 0.00s Wall time 1.33s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4683 -0.3018 -- Virtual -- 0.1814 0.2184 0.3266 0.3266 0.4401 0.5164 0.5164 0.7967 1.0249 1.0783 1.4749 1.6248 1.6248 1.7605 1.7605 1.7617 1.7617 1.8422 1.8422 2.0166 2.0166 2.0300 2.2469 2.4275 2.4275 2.8502 2.9111 3.2552 4.2053 4.2053 4.3389 4.3389 4.4419 4.5850 5.5874 5.5874 5.6521 5.7515 5.7515 5.8491 5.8491 5.8701 5.8701 5.9723 5.9724 6.3660 6.3660 7.1725 7.8361 7.8364 7.8536 7.8536 7.9429 7.9432 8.2769 8.2769 8.2832 8.9738 9.3038 9.4571 9.4571 9.4833 9.4833 9.5744 9.6982 9.7258 22.4594 23.0446 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) Spin (a.u.) -------------------------------------------------------- 1 H -0.000000 1.000000 2 H 0.000000 1.000000 -------------------------------------------------------- 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 -2.6180 XY 0.0000 YY -2.6180 XZ 0.0000 YZ 0.0000 ZZ -3.6967 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 -3.2535 XXXY 0.0000 XXYY -1.0845 XYYY 0.0000 YYYY -3.2535 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -3.4600 XYZZ 0.0000 YYZZ -3.4600 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -18.4509 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:33:202021FriJan2216:33:202021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.65\\\@ Total job time: 3.16s(wall), 2.70s(cpu) Fri Jan 22 16:33:20 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************