Running Job 1 of 1 h2_1,25.inp qchem h2_1,25.inp_17757.0 /mnt/beegfs/tmpdir/qchem17757/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,25.inp_17757.0 /mnt/beegfs/tmpdir/qchem17757/ 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 15:26:53 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem17757// 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 1.25 $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 -0.6250000000 2 H 0.0000000000 0.0000000000 0.6250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.42334177 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) 1.250000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 4.93E-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: 0.2000 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 0.3277075172 9.32e-04 2 -0.8921234986 3.43e-03 3 -0.8913104612 3.47e-03 4 -0.9258483633 1.56e-03 5 -0.9381028390 9.45e-05 6 -0.9381568395 1.28e-06 7 -0.9381568525 1.29e-07 8 -0.9381568525 1.81e-08 9 -0.9381568525 1.06e-09 10 -0.9381568525 5.71e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.41s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9381568525 Total energy in the final basis set = -0.9381568525 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 0.020101 0.001880 2 0 16 0.000907 0.000603 3 13 3 0.000012 0.000008 4 16 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) = 2.2106 Total energy for state 1: -0.85692058 au : 0.0831 S( 2) --> S( 1) amplitude = 0.9966 alpha Excited state 2: excitation energy (eV) = 7.2476 Total energy for state 2: -0.67181193 au : 1.3821 S( 1) --> S( 1) amplitude = -0.2269 alpha S( 2) --> S( 2) amplitude = 0.9692 alpha Excited state 3: excitation energy (eV) = 9.4179 Total energy for state 3: -0.59205422 au : 0.7038 S( 1) --> S( 1) amplitude = 0.9653 alpha S( 2) --> S( 2) amplitude = 0.2348 alpha Excited state 4: excitation energy (eV) = 11.1498 Total energy for state 4: -0.52840758 au : 0.9266 S( 2) --> V( 1) amplitude = 0.9966 alpha Excited state 5: excitation energy (eV) = 14.8055 Total energy for state 5: -0.39406465 au : 0.2227 S( 1) --> S( 2) amplitude = 0.9940 alpha Excited state 6: excitation energy (eV) = 15.0538 Total energy for state 6: -0.38493921 au : 0.9479 S( 2) --> V( 2) amplitude = 0.9865 alpha Excited state 7: excitation energy (eV) = 15.6969 Total energy for state 7: -0.36130743 au : 1.0000 S( 2) --> V( 4) amplitude = 0.9995 alpha Excited state 8: excitation energy (eV) = 15.6969 Total energy for state 8: -0.36130743 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9995 alpha Excited state 9: excitation energy (eV) = 18.4799 Total energy for state 9: -0.25903183 au : 0.9725 S( 1) --> V( 1) amplitude = 0.9896 alpha Excited state 10: excitation energy (eV) = 21.7472 Total energy for state 10: -0.13896336 au : 0.9920 S( 1) --> V( 2) amplitude = -0.2789 alpha S( 2) --> V( 5) amplitude = 0.9574 alpha Excited state 11: excitation energy (eV) = 22.2129 Total energy for state 11: -0.12184907 au : 1.0000 S( 1) --> V( 4) amplitude = 0.4921 alpha S( 2) --> V( 7) amplitude = 0.8704 alpha Excited state 12: excitation energy (eV) = 22.2129 Total energy for state 12: -0.12184907 au : 1.0000 S( 1) --> V( 3) amplitude = 0.4921 alpha S( 2) --> V( 6) amplitude = 0.8704 alpha Excited state 13: excitation energy (eV) = 22.4618 Total energy for state 13: -0.11269937 au : 0.7972 S( 1) --> V( 2) amplitude = 0.9541 alpha S( 2) --> V( 5) amplitude = 0.2834 alpha Excited state 14: excitation energy (eV) = 23.1522 Total energy for state 14: -0.08732944 au : 1.0000 S( 1) --> V( 4) amplitude = 0.8704 alpha S( 2) --> V( 7) amplitude = -0.4922 alpha Excited state 15: excitation energy (eV) = 23.1522 Total energy for state 15: -0.08732943 au : 1.0000 S( 1) --> V( 3) amplitude = 0.8704 alpha S( 2) --> V( 6) amplitude = -0.4922 alpha Excited state 16: excitation energy (eV) = 29.1259 Total energy for state 16: 0.13220159 au : 0.9980 S( 1) --> V( 5) amplitude = 0.9775 alpha S( 2) --> V( 8) amplitude = -0.2080 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.84s System time 0.00s Wall time 5.66s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.4657 -0.1913 -- Virtual -- 0.1248 0.1967 0.2586 0.2586 0.4605 0.5049 0.5049 0.8084 0.9235 1.0175 1.4586 1.4586 1.4990 1.6580 1.6580 1.7495 1.7495 1.8364 1.8364 2.0423 2.0423 2.1276 2.5540 2.6707 2.6707 2.7654 2.8196 3.7799 4.0822 4.1050 4.1050 4.2439 4.2439 4.8296 5.2915 5.2915 5.4193 5.4193 5.6096 5.6096 5.8269 5.8269 6.2340 6.4053 6.4053 7.6650 7.6652 7.7356 7.7356 7.8288 7.8290 7.9307 7.9307 8.1462 8.1462 8.2442 8.6616 8.9999 9.1937 9.2254 9.2254 9.2646 9.3837 9.3837 9.6643 10.8183 22.2608 24.1301 -------------------------------------------------------------- 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 -2.6541 XY 0.0000 YY -2.6541 XZ -0.0000 YZ -0.0000 ZZ -4.6374 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 -3.4573 XXXY 0.0000 XXYY -1.1524 XYYY 0.0000 YYYY -3.4573 XXXZ -0.0000 XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 XXZZ -3.3386 XYZZ 0.0000 YYZZ -3.3386 XZZZ -0.0000 YZZZ -0.0000 ZZZZ -17.6033 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:032020ThuDec1715:27:032020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.25\\\@ Total job time: 9.92s(wall), 2.35s(cpu) Thu Dec 17 15:27:03 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************