Running Job 1 of 1 h2_1.20.inp qchem h2_1.20.inp_38473.0 /mnt/beegfs/tmpdir/qchem38473/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.20.inp_38473.0 /mnt/beegfs/tmpdir/qchem38473/ 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 16:32:43 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem38473// 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 1.20 $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 -0.6000000000 2 H 0.0000000000 0.0000000000 0.6000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.44098101 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) 1.200000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.20E-04 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000008 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 0.3494641055 9.56e-04 2 -0.8255439812 1.56e-02 3 -0.8298397759 1.51e-02 4 -0.8467426800 1.31e-02 5 -0.9014062185 4.91e-03 6 -0.9209783653 2.71e-04 7 -0.9211313728 5.59e-05 8 -0.9211398746 3.29e-06 9 -0.9211398954 7.39e-07 10 -0.9211398966 3.12e-08 11 -0.9211398966 2.24e-09 12 -0.9211398966 1.31e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.76s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9211398966 Total energy in the final basis set = -0.9211398966 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 0.060230 0.004451 2 0 20 0.002186 0.000246 3 7 13 0.000048 0.000007 4 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.4253 Total energy for state 1: -0.93676810 au : 0.0412 S( 2) --> S( 1) amplitude = 0.9816 alpha S( 2) --> V( 1) amplitude = 0.1536 alpha Excited state 2: excitation energy (eV) = 5.0325 Total energy for state 2: -0.73619771 au : 1.8562 S( 1) --> S( 1) amplitude = 0.5208 alpha S( 2) --> S( 2) amplitude = 0.8074 alpha S( 2) --> V( 2) amplitude = 0.2471 alpha Excited state 3: excitation energy (eV) = 7.9246 Total energy for state 3: -0.62991611 au : 0.3103 S( 1) --> S( 1) amplitude = 0.8010 alpha S( 1) --> V( 1) amplitude = 0.1755 alpha S( 2) --> S( 2) amplitude = -0.5648 alpha Excited state 4: excitation energy (eV) = 9.7294 Total energy for state 4: -0.56359233 au : 0.9645 S( 2) --> S( 1) amplitude = -0.1624 alpha S( 2) --> V( 1) amplitude = 0.9816 alpha Excited state 5: excitation energy (eV) = 13.5606 Total energy for state 5: -0.42279585 au : 0.8689 S( 1) --> S( 1) amplitude = -0.2308 alpha S( 2) --> S( 2) amplitude = -0.1639 alpha S( 2) --> V( 2) amplitude = 0.9471 alpha Excited state 6: excitation energy (eV) = 13.8554 Total energy for state 6: -0.41196318 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9975 alpha Excited state 7: excitation energy (eV) = 13.8554 Total energy for state 7: -0.41196318 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9975 alpha Excited state 8: excitation energy (eV) = 14.4122 Total energy for state 8: -0.39150159 au : 0.1447 S( 1) --> S( 2) amplitude = 0.9566 alpha S( 1) --> V( 2) amplitude = 0.2273 alpha Excited state 9: excitation energy (eV) = 18.1614 Total energy for state 9: -0.25371985 au : 0.9797 S( 1) --> S( 1) amplitude = -0.1806 alpha S( 1) --> V( 1) amplitude = 0.9638 alpha S( 2) --> V( 2) amplitude = -0.1732 alpha Excited state 10: excitation energy (eV) = 20.2359 Total energy for state 10: -0.17748557 au : 0.9955 S( 1) --> S( 2) amplitude = 0.1924 alpha S( 1) --> V( 2) amplitude = -0.1790 alpha S( 2) --> V( 5) amplitude = 0.9628 alpha Excited state 11: excitation energy (eV) = 20.3203 Total energy for state 11: -0.17438098 au : 1.0000 S( 1) --> V( 4) amplitude = -0.5300 alpha S( 2) --> V( 7) amplitude = 0.8470 alpha Excited state 12: excitation energy (eV) = 20.3203 Total energy for state 12: -0.17438098 au : 1.0000 S( 1) --> V( 3) amplitude = 0.5300 alpha S( 2) --> V( 6) amplitude = 0.8470 alpha Excited state 13: excitation energy (eV) = 21.9662 Total energy for state 13: -0.11389727 au : 0.8684 S( 1) --> S( 2) amplitude = -0.2029 alpha S( 1) --> V( 2) amplitude = 0.9445 alpha S( 2) --> V( 5) amplitude = 0.2141 alpha Excited state 14: excitation energy (eV) = 22.5369 Total energy for state 14: -0.09292303 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8468 alpha S( 2) --> V( 7) amplitude = 0.5307 alpha Excited state 15: excitation energy (eV) = 22.5369 Total energy for state 15: -0.09292303 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8468 alpha S( 2) --> V( 6) amplitude = -0.5307 alpha Excited state 16: excitation energy (eV) = 28.1353 Total energy for state 16: 0.11281370 au : 0.9926 S( 1) --> V( 5) amplitude = 0.8236 alpha S( 2) --> V( 8) amplitude = -0.5602 alpha Excited state 17: excitation energy (eV) = 29.4372 Total energy for state 17: 0.16065773 au : 1.0000 S( 1) --> V( 7) amplitude = 0.9970 alpha Excited state 18: excitation energy (eV) = 29.4372 Total energy for state 18: 0.16065773 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9970 alpha Excited state 19: excitation energy (eV) = 30.2220 Total energy for state 19: 0.18949664 au : 1.0002 S( 1) --> V( 5) amplitude = 0.5599 alpha S( 2) --> V( 8) amplitude = 0.8240 alpha Excited state 20: excitation energy (eV) = 32.3952 Total energy for state 20: 0.26936243 au : 0.9936 S( 2) --> V( 9) amplitude = 0.9900 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.07s System time 0.00s Wall time 1.85s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5531 -0.2348 -- Virtual -- 0.1550 0.2344 0.3098 0.3098 0.5223 0.5659 0.5659 0.8776 0.9766 1.0835 1.5278 1.5278 1.6041 1.7342 1.7342 1.8462 1.8462 1.9548 1.9548 2.1506 2.1506 2.2346 2.6876 2.8070 2.8070 2.8897 2.9290 3.9830 4.1588 4.1983 4.1983 4.3571 4.3571 5.0511 5.3832 5.3832 5.6260 5.6260 5.6993 5.6993 5.9729 5.9729 6.5515 6.6513 6.6513 7.8076 7.8077 7.9765 7.9766 8.1025 8.1025 8.1506 8.1506 8.2256 8.2256 8.3707 8.7965 9.2365 9.3378 9.3750 9.3750 9.4266 9.5551 9.5551 9.9782 11.3031 22.3959 24.6777 -------------------------------------------------------------- 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 -2.6136 XY -0.0000 YY -2.6136 XZ 0.0000 YZ -0.0000 ZZ -4.6651 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 -3.3413 XXXY -0.0000 XXYY -1.1138 XYYY -0.0000 YYYY -3.3413 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -3.2183 XYZZ -0.0000 YYZZ -3.2183 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.9358 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:32:472021FriJan2216:32:472021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.2\\\@ Total job time: 4.02s(wall), 2.94s(cpu) Fri Jan 22 16:32:47 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************