Running Job 1 of 1 h2_3.70.inp qchem h2_3.70.inp_2068.0 /mnt/beegfs/tmpdir/qchem2068/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_2068.0 /mnt/beegfs/tmpdir/qchem2068/ 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 16:17:26 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem2068// 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 3.70 $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 = 20 RPA = FALSE $end -------------------------------------------------------------- ---------------------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------------------- 1 H 0.0000000000 0.0000000000 -1.8500000000 2 H 0.0000000000 0.0000000000 1.8500000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.14302087 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) 3.700000 A cutoff of 1.0D-12 yielded 186 shell pairs There are 2221 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 0.0716747043 6.81e-04 2 -0.9881412615 2.45e-03 3 -0.9872300818 2.53e-03 4 -1.0038758589 3.88e-04 5 -1.0044753389 2.45e-05 6 -1.0044778709 1.61e-07 7 -1.0044778709 5.70e-08 8 -1.0044778710 5.90e-10 Convergence criterion met --------------------------------------- SCF time: CPU 0.91s wall 1.00s = 2.000000000 SCF energy in the final basis set = -1.0044778710 Total energy in the final basis set = -1.0044778710 Q-Chem warning in module 0, line 198: OriOrb: Failure to resolve orbital degeneracies. 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 20 0.017384 0.001882 2 2 18 0.000214 0.000021 3 20 0 0.000003 0.000001 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-DFT Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = 7.3289 Total energy for state 1: -0.73514597 au : 0.1227 S( 1) --> S( 2) amplitude = 0.5133 alpha S( 2) --> S( 1) amplitude = 0.8511 alpha Excited state 2: excitation energy (eV) = 7.4052 Total energy for state 2: -0.73233994 au : 1.8540 S( 1) --> S( 1) amplitude = 0.7932 alpha S( 2) --> S( 2) amplitude = 0.5983 alpha Excited state 3: excitation energy (eV) = 9.2436 Total energy for state 3: -0.66478059 au : 0.2309 S( 1) --> S( 1) amplitude = -0.6050 alpha S( 2) --> S( 2) amplitude = 0.7952 alpha Excited state 4: excitation energy (eV) = 9.3268 Total energy for state 4: -0.66172459 au : 0.1821 S( 1) --> S( 2) amplitude = 0.8522 alpha S( 2) --> S( 1) amplitude = -0.5205 alpha Excited state 5: excitation energy (eV) = 15.8984 Total energy for state 5: -0.42022217 au : 0.8821 S( 1) --> V( 2) amplitude = -0.4872 alpha S( 2) --> V( 1) amplitude = 0.8635 alpha Excited state 6: excitation energy (eV) = 15.9836 Total energy for state 6: -0.41709013 au : 1.0887 S( 1) --> V( 1) amplitude = 0.7982 alpha S( 2) --> V( 2) amplitude = -0.5880 alpha Excited state 7: excitation energy (eV) = 17.5037 Total energy for state 7: -0.36122799 au : 0.8375 S( 1) --> V( 1) amplitude = 0.5926 alpha S( 2) --> V( 2) amplitude = 0.8006 alpha Excited state 8: excitation energy (eV) = 17.5888 Total energy for state 8: -0.35809952 au : 0.8436 S( 1) --> V( 2) amplitude = 0.8650 alpha S( 2) --> V( 1) amplitude = 0.4922 alpha Excited state 9: excitation energy (eV) = 21.0683 Total energy for state 9: -0.23023316 au : 0.9947 S( 1) --> V( 8) amplitude = -0.2745 alpha S( 2) --> V( 3) amplitude = 0.9567 alpha Excited state 10: excitation energy (eV) = 21.1382 Total energy for state 10: -0.22766278 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6197 alpha S( 2) --> V( 4) amplitude = 0.7847 alpha Excited state 11: excitation energy (eV) = 21.1382 Total energy for state 11: -0.22766278 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6197 alpha S( 2) --> V( 5) amplitude = 0.7847 alpha Excited state 12: excitation energy (eV) = 21.1604 Total energy for state 12: -0.22684646 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6988 alpha S( 2) --> V( 6) amplitude = 0.7152 alpha Excited state 13: excitation energy (eV) = 21.1604 Total energy for state 13: -0.22684646 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6988 alpha S( 2) --> V( 7) amplitude = 0.7152 alpha Excited state 14: excitation energy (eV) = 21.2341 Total energy for state 14: -0.22413947 au : 0.9950 S( 1) --> V( 3) amplitude = 0.9431 alpha S( 2) --> V( 8) amplitude = -0.3202 alpha Excited state 15: excitation energy (eV) = 22.7726 Total energy for state 15: -0.16759940 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7153 alpha S( 2) --> V( 6) amplitude = -0.6988 alpha Excited state 16: excitation energy (eV) = 22.7726 Total energy for state 16: -0.16759940 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7153 alpha S( 2) --> V( 7) amplitude = -0.6988 alpha Excited state 17: excitation energy (eV) = 22.7951 Total energy for state 17: -0.16677383 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7848 alpha S( 2) --> V( 4) amplitude = -0.6198 alpha Excited state 18: excitation energy (eV) = 22.7951 Total energy for state 18: -0.16677383 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7848 alpha S( 2) --> V( 5) amplitude = -0.6198 alpha Excited state 19: excitation energy (eV) = 23.5163 Total energy for state 19: -0.14026903 au : 0.9993 S( 1) --> V( 3) amplitude = 0.3219 alpha S( 2) --> V( 8) amplitude = 0.9456 alpha Excited state 20: excitation energy (eV) = 23.6846 Total energy for state 20: -0.13408470 au : 0.9968 S( 1) --> V( 8) amplitude = 0.9600 alpha S( 2) --> V( 3) amplitude = 0.2764 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.56s System time 0.00s Wall time 0.73s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.3257 -0.3183 -- Virtual -- 0.1443 0.1845 0.3321 0.3480 0.3480 0.3535 0.3535 0.3975 0.9614 0.9676 1.5811 1.6178 1.6178 1.6278 1.6278 1.6918 1.8456 1.8456 1.8458 1.8458 1.8460 1.8460 1.8461 1.8461 1.8466 1.8504 2.7798 2.7864 4.1147 4.1535 4.1535 4.1641 4.1641 4.2318 5.7443 5.7443 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7451 5.7452 5.7452 5.7452 5.7452 7.7385 7.7385 7.7388 7.7388 7.7389 7.7389 7.7389 7.7389 7.7390 7.7400 9.1405 9.1443 9.2828 9.3025 9.3025 9.3078 9.3078 9.3428 21.9863 22.0996 -------------------------------------------------------------- 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 -2.8055 XY -0.0000 YY -2.8055 XZ 0.0000 YZ 0.0000 ZZ -2.8215 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 -3.7469 XXXY -0.0000 XXYY -1.2490 XYYY -0.0000 YYYY -3.7469 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -10.8595 XYZZ -0.0000 YYZZ -10.8595 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -61.4989 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:17:282021FriJan2216:17:282021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,3.7\\\@ Total job time: 1.96s(wall), 1.59s(cpu) Fri Jan 22 16:17:28 2021 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************