Running Job 1 of 1 h2_0,60.inp qchem h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/ 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 3 11:42:42 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem36148// 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-CIS $end $molecule 0 3 H 0 0 0 H 0 0 0.60 $end $rem JOBTYPE = sp METHOD = HF 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 -0.3000000000 2 H 0.0000000000 0.0000000000 0.3000000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.88196202 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) 0.600000 A cutoff of 1.0D-12 yielded 210 shell pairs There are 2653 function pairs Smallest overlap matrix eigenvalue = 1.19E-05 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000002 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 ----------------------------------------------------------------------- Hartree-Fock A unrestricted SCF calculation will be performed using DIIS SCF converges when DIIS error is below 1.0e-09 --------------------------------------- Cycle Energy DIIS error --------------------------------------- 1 0.7615897828 1.41e-03 2 24.9784305462 1.84e-01 3 24.9761797323 1.84e-01 4 24.9758102704 1.84e-01 5 24.9745385534 1.84e-01 6 24.9746724319 1.84e-01 7 24.9746184025 1.84e-01 8 24.9755197550 1.84e-01 9 24.9753822589 1.84e-01 10 24.9753509651 1.84e-01 11 24.9754085585 1.84e-01 12 24.9757157398 1.84e-01 13 24.9761795416 1.84e-01 14 24.9764568935 1.84e-01 15 24.9752760397 1.84e-01 16 24.9765213078 1.84e-01 17 -0.6728062590 1.23e-03 18 -0.6798937544 3.47e-04 19 -0.6809548367 1.01e-04 20 -0.6811239447 3.89e-05 21 -0.6811662364 2.05e-05 22 -0.6811867081 6.99e-06 23 -0.6811894289 3.79e-07 24 -0.6811894329 6.33e-08 25 -0.6811894330 9.34e-09 26 -0.6811894330 9.51e-10 Convergence criterion met --------------------------------------- SCF time: CPU 2.31s wall 3.00s = 2.000000000 SCF energy in the final basis set = -0.6811894330 Total energy in the final basis set = -0.6811894330 Spin-flip UCIS 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 0.116477 0.010319 2 0 20 0.008334 0.001145 3 1 19 0.000552 0.000166 4 18 2 0.000040 0.000019 5 20 0 0.000003 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -11.6752 Total energy for state 1: -1.11024400 au : 0.0255 S( 2) --> S( 1) amplitude = 0.9923 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.68118943 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6850 alpha S( 1) --> V( 1) amplitude = -0.1508 alpha S( 2) --> S( 2) amplitude = -0.6544 alpha S( 2) --> V( 4) amplitude = -0.2620 alpha Excited state 3: excitation energy (eV) = 2.3814 Total energy for state 3: -0.59367371 au : 0.0735 S( 1) --> S( 1) amplitude = 0.6501 alpha S( 1) --> V( 1) amplitude = -0.1798 alpha S( 2) --> S( 2) amplitude = 0.7281 alpha Excited state 4: excitation energy (eV) = 3.0189 Total energy for state 4: -0.57024651 au : 0.9849 S( 2) --> V( 1) amplitude = 0.9896 alpha Excited state 5: excitation energy (eV) = 7.0101 Total energy for state 5: -0.42357223 au : 1.0000 S( 2) --> V( 3) amplitude = 0.9983 alpha Excited state 6: excitation energy (eV) = 7.0101 Total energy for state 6: -0.42357223 au : 1.0000 S( 2) --> V( 2) amplitude = 0.9983 alpha Excited state 7: excitation energy (eV) = 10.3814 Total energy for state 7: -0.29968018 au : 0.9368 S( 1) --> S( 1) amplitude = 0.1739 alpha S( 2) --> S( 2) amplitude = -0.1981 alpha S( 2) --> V( 4) amplitude = 0.9601 alpha Excited state 8: excitation energy (eV) = 15.8529 Total energy for state 8: -0.09860460 au : 0.9664 S( 1) --> S( 2) amplitude = -0.1513 alpha S( 2) --> V( 7) amplitude = 0.9785 alpha Excited state 9: excitation energy (eV) = 16.1494 Total energy for state 9: -0.08771007 au : 1.0000 S( 2) --> V( 6) amplitude = 0.9925 alpha Excited state 10: excitation energy (eV) = 16.1494 Total energy for state 10: -0.08771007 au : 1.0000 S( 2) --> V( 5) amplitude = 0.9925 alpha Excited state 11: excitation energy (eV) = 21.9776 Total energy for state 11: 0.12647411 au : 0.8275 S( 1) --> S( 2) amplitude = -0.3596 alpha S( 1) --> V( 4) amplitude = -0.1955 alpha S( 2) --> V( 8) amplitude = 0.8994 alpha Excited state 12: excitation energy (eV) = 22.6744 Total energy for state 12: 0.15207976 au : 0.2139 S( 1) --> S( 2) amplitude = 0.7844 alpha S( 1) --> V( 4) amplitude = 0.4063 alpha S( 2) --> V( 7) amplitude = 0.1609 alpha S( 2) --> V( 8) amplitude = 0.4268 alpha Excited state 13: excitation energy (eV) = 24.2792 Total energy for state 13: 0.21105520 au : 0.9982 S( 1) --> S( 1) amplitude = 0.2563 alpha S( 1) --> V( 1) amplitude = 0.9125 alpha S( 1) --> V( 8) amplitude = -0.1748 alpha S( 2) --> V( 9) amplitude = -0.2395 alpha Excited state 14: excitation energy (eV) = 24.7804 Total energy for state 14: 0.22947255 au : 1.0000 S( 1) --> V( 1) amplitude = 0.2231 alpha S( 2) --> V( 9) amplitude = 0.9664 alpha Excited state 15: excitation energy (eV) = 26.2865 Total energy for state 15: 0.28482081 au : 1.0000 S( 1) --> V( 3) amplitude = 0.9839 alpha Excited state 16: excitation energy (eV) = 26.2865 Total energy for state 16: 0.28482081 au : 1.0000 S( 1) --> V( 2) amplitude = 0.9839 alpha Excited state 17: excitation energy (eV) = 30.6459 Total energy for state 17: 0.44502588 au : 0.9855 S( 1) --> S( 2) amplitude = -0.4804 alpha S( 1) --> V( 4) amplitude = 0.8517 alpha S( 1) --> V( 10) amplitude = -0.1900 alpha Excited state 18: excitation energy (eV) = 32.4394 Total energy for state 18: 0.51093601 au : 0.9947 S( 2) --> V( 10) amplitude = 0.9824 alpha Excited state 19: excitation energy (eV) = 37.5530 Total energy for state 19: 0.69885628 au : 1.0000 S( 1) --> V( 6) amplitude = 0.9822 alpha S( 2) --> V( 12) amplitude = -0.1573 alpha Excited state 20: excitation energy (eV) = 37.5530 Total energy for state 20: 0.69885628 au : 1.0000 S( 1) --> V( 5) amplitude = 0.9822 alpha S( 2) --> V( 11) amplitude = 0.1573 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 1.21s System time 0.00s Wall time 5.02s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -1.0219 -0.1770 -- Virtual -- 0.1257 0.3503 0.3503 0.3732 0.6624 0.6904 0.6904 0.8835 1.0141 1.2639 1.5174 1.5174 1.7926 1.7926 1.9789 2.0904 2.0904 2.4371 2.4371 2.4697 2.4697 2.6189 2.6665 3.0668 3.3768 3.3768 3.3869 3.9723 3.9723 4.5329 5.0655 5.0655 5.1584 5.4757 5.4757 6.3616 6.3616 6.7513 6.7513 7.0401 7.0401 7.1160 7.1380 7.1649 7.1649 7.4507 7.4507 7.6603 7.6603 8.5464 8.5464 8.5585 9.2391 9.4152 9.7394 9.7394 9.7774 9.7774 10.0341 10.0341 10.4133 13.2114 13.4394 13.9911 13.9911 17.3022 26.8057 30.3143 -------------------------------------------------------------- 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 -3.2481 XY -0.0000 YY -3.2481 XZ 0.0000 YZ 0.0000 ZZ -8.1192 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 -5.6414 XXXY -0.0000 XXYY -1.8805 XYYY -0.0000 YYYY -5.6414 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -5.5484 XYZZ -0.0000 YYZZ -5.5484 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -28.2391 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:532020ThuDec311:42:532020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.6\\HF=-0.681189433\\@ Total job time: 11.17s(wall), 3.65s(cpu) Thu Dec 3 11:42:53 2020 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * *************************************************************