Running Job 1 of 1 h2_3,50.inp qchem h2_3,50.inp_29298.0 /mnt/beegfs/tmpdir/qchem29298/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,50.inp_29298.0 /mnt/beegfs/tmpdir/qchem29298/ 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 Thu Dec 17 15:33:27 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem29298// 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 3.50 $end $rem JOBTYPE = sp METHOD = B3LYP 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 = 16 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.7500000000 2 H 0.0000000000 0.0000000000 1.7500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15119349 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) 3.500000 A cutoff of 1.0D-12 yielded 192 shell pairs There are 2247 function pairs Smallest overlap matrix eigenvalue = 1.79E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000007 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: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 Correlation: 0.1900 VWN1RPA + 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 0.0791389407 6.89e-04 2 -0.9878356597 2.46e-03 3 -0.9869628497 2.54e-03 4 -1.0037126621 4.01e-04 5 -1.0043579354 2.50e-05 6 -1.0043605780 1.65e-07 7 -1.0043605781 6.04e-08 8 -1.0043605781 9.85e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.95s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0043605781 Total energy in the final basis set = -1.0043605781 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 16 0.018410 0.001942 2 0 16 0.000713 0.000181 3 13 3 0.000011 0.000004 4 16 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) = 7.2898 Total energy for state 1: -0.73646384 au : 0.1228 S( 1) --> S( 2) amplitude = -0.4742 alpha S( 2) --> S( 1) amplitude = 0.8739 alpha Excited state 2: excitation energy (eV) = 7.4084 Total energy for state 2: -0.73210627 au : 1.8481 S( 1) --> S( 1) amplitude = 0.8023 alpha S( 2) --> S( 2) amplitude = -0.5863 alpha Excited state 3: excitation energy (eV) = 9.2263 Total energy for state 3: -0.66529926 au : 0.2352 S( 1) --> S( 1) amplitude = 0.5931 alpha S( 2) --> S( 2) amplitude = 0.8040 alpha Excited state 4: excitation energy (eV) = 9.3545 Total energy for state 4: -0.66058969 au : 0.1778 S( 1) --> S( 2) amplitude = 0.8745 alpha S( 2) --> S( 1) amplitude = 0.4814 alpha Excited state 5: excitation energy (eV) = 15.9736 Total energy for state 5: -0.41734119 au : 0.8872 S( 1) --> V( 2) amplitude = -0.5120 alpha S( 2) --> V( 1) amplitude = 0.8490 alpha Excited state 6: excitation energy (eV) = 16.0579 Total energy for state 6: -0.41424253 au : 1.0955 S( 1) --> V( 1) amplitude = 0.7428 alpha S( 2) --> V( 2) amplitude = -0.6566 alpha Excited state 7: excitation energy (eV) = 17.4876 Total energy for state 7: -0.36170328 au : 0.8316 S( 1) --> V( 1) amplitude = 0.6611 alpha S( 2) --> V( 2) amplitude = 0.7449 alpha Excited state 8: excitation energy (eV) = 17.5704 Total energy for state 8: -0.35866084 au : 0.8419 S( 1) --> V( 2) amplitude = 0.8496 alpha S( 2) --> V( 1) amplitude = 0.5169 alpha Excited state 9: excitation energy (eV) = 20.6633 Total energy for state 9: -0.24499839 au : 0.9954 S( 1) --> V( 8) amplitude = -0.1873 alpha S( 2) --> V( 3) amplitude = 0.9767 alpha Excited state 10: excitation energy (eV) = 20.9108 Total energy for state 10: -0.23590351 au : 0.9961 S( 1) --> V( 3) amplitude = 0.9710 alpha S( 2) --> V( 8) amplitude = -0.2200 alpha Excited state 11: excitation energy (eV) = 21.1048 Total energy for state 11: -0.22877395 au : 1.0000 S( 1) --> V( 6) amplitude = 0.5681 alpha S( 2) --> V( 4) amplitude = 0.8228 alpha Excited state 12: excitation energy (eV) = 21.1048 Total energy for state 12: -0.22877395 au : 1.0000 S( 1) --> V( 7) amplitude = 0.5681 alpha S( 2) --> V( 5) amplitude = 0.8228 alpha Excited state 13: excitation energy (eV) = 21.1589 Total energy for state 13: -0.22678611 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7135 alpha S( 2) --> V( 6) amplitude = 0.7004 alpha Excited state 14: excitation energy (eV) = 21.1589 Total energy for state 14: -0.22678611 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7135 alpha S( 2) --> V( 7) amplitude = 0.7004 alpha Excited state 15: excitation energy (eV) = 22.7300 Total energy for state 15: -0.16904693 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7005 alpha S( 2) --> V( 6) amplitude = 0.7136 alpha Excited state 16: excitation energy (eV) = 22.7300 Total energy for state 16: -0.16904693 au : 1.0000 S( 1) --> V( 5) amplitude = -0.7005 alpha S( 2) --> V( 7) amplitude = 0.7136 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.65s System time 0.00s Wall time 3.72s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3270 -0.3169 -- Virtual -- 0.1475 0.1831 0.3196 0.3458 0.3458 0.3557 0.3557 0.4193 0.9631 0.9672 1.5618 1.6141 1.6141 1.6317 1.6317 1.7182 1.8456 1.8456 1.8459 1.8459 1.8460 1.8460 1.8463 1.8463 1.8469 1.8591 2.7709 2.7946 4.1012 4.1499 4.1499 4.1682 4.1682 4.2647 5.7446 5.7447 5.7451 5.7451 5.7451 5.7451 5.7452 5.7452 5.7452 5.7452 5.7453 5.7453 5.7453 5.7453 7.7385 7.7385 7.7389 7.7389 7.7389 7.7389 7.7389 7.7390 7.7390 7.7417 9.1360 9.1502 9.2769 9.3007 9.3007 9.3099 9.3099 9.3585 21.9170 22.1760 -------------------------------------------------------------- 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 -2.8036 XY 0.0000 YY -2.8036 XZ -0.0000 YZ -0.0000 ZZ -2.8332 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 -3.7413 XXXY 0.0000 XXYY -1.2471 XYYY 0.0000 YYYY -3.7413 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -9.8500 XYZZ 0.0000 YYZZ -9.8500 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -55.4937 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:33:352020ThuDec1715:33:352020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.5\\\@ Total job time: 7.49s(wall), 1.71s(cpu) Thu Dec 17 15:33:35 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************