Running Job 1 of 1 h2_3,95.inp qchem h2_3,95.inp_39847.0 /mnt/beegfs/tmpdir/qchem39847/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,95.inp_39847.0 /mnt/beegfs/tmpdir/qchem39847/ 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 11:51:32 2020 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem39847// 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 3.95 $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 -1.9750000000 2 H 0.0000000000 0.0000000000 1.9750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13396891 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) 3.950000 A cutoff of 1.0D-12 yielded 176 shell pairs There are 2081 function pairs Smallest overlap matrix eigenvalue = 1.80E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 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 ----------------------------------------------------------------------- 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 0.0787742576 7.43e-04 2 24.6742397899 2.03e-01 3 24.6134876780 2.03e-01 4 24.6174729678 2.03e-01 5 24.6076872105 2.03e-01 6 24.6062357768 2.03e-01 7 24.6094303230 2.03e-01 8 24.6025249176 2.03e-01 9 24.6147436693 2.03e-01 10 24.6351195169 2.03e-01 11 24.6306497055 2.03e-01 12 24.6692617845 2.03e-01 13 24.7230784533 2.03e-01 14 24.7442841461 2.03e-01 15 24.7572226694 2.03e-01 16 24.8230480092 2.03e-01 17 -0.9792783616 2.27e-03 18 -0.9981946911 5.90e-04 19 -0.9998193020 6.99e-05 20 -0.9998595629 1.26e-05 21 -0.9998611903 1.83e-07 22 -0.9998611904 9.28e-09 23 -0.9998611904 1.15e-09 24 -0.9998611904 1.26e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.54s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998611904 Total energy in the final basis set = -0.9998611904 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 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 0.086166 0.008247 2 0 20 0.005760 0.000598 3 2 18 0.000184 0.000023 4 20 0 0.000002 0.000000 Roots Converged --------------------------------------------------- --------------------------------------------------- SF-CIS Excitation Energies (The first "excited" state might be the ground state) --------------------------------------------------- Excited state 1: excitation energy (eV) = -0.0020 Total energy for state 1: -0.99993634 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6249 alpha S( 1) --> V( 2) amplitude = 0.2898 alpha S( 2) --> S( 1) amplitude = 0.6280 alpha S( 2) --> V( 1) amplitude = 0.3390 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99986119 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6169 alpha S( 1) --> V( 1) amplitude = 0.3341 alpha S( 2) --> S( 2) amplitude = 0.6365 alpha S( 2) --> V( 2) amplitude = 0.2939 alpha Excited state 3: excitation energy (eV) = 10.9880 Total energy for state 3: -0.59605958 au : 0.3315 S( 1) --> S( 2) amplitude = -0.5692 alpha S( 1) --> V( 2) amplitude = -0.1675 alpha S( 2) --> S( 1) amplitude = 0.7703 alpha S( 2) --> V( 1) amplitude = -0.2175 alpha Excited state 4: excitation energy (eV) = 11.0014 Total energy for state 4: -0.59556690 au : 0.3169 S( 1) --> S( 1) amplitude = 0.7771 alpha S( 1) --> V( 1) amplitude = -0.1959 alpha S( 2) --> S( 2) amplitude = -0.5714 alpha S( 2) --> V( 2) amplitude = -0.1534 alpha Excited state 5: excitation energy (eV) = 12.8560 Total energy for state 5: -0.52741114 au : 0.9076 S( 1) --> V( 1) amplitude = 0.6167 alpha S( 2) --> S( 2) amplitude = -0.5125 alpha S( 2) --> V( 2) amplitude = 0.5543 alpha Excited state 6: excitation energy (eV) = 12.8723 Total energy for state 6: -0.52681267 au : 0.8886 S( 1) --> S( 2) amplitude = -0.5296 alpha S( 1) --> V( 2) amplitude = 0.5311 alpha S( 2) --> V( 1) amplitude = 0.6254 alpha Excited state 7: excitation energy (eV) = 16.1381 Total energy for state 7: -0.40679628 au : 0.9557 S( 1) --> V( 2) amplitude = -0.3199 alpha S( 1) --> V( 8) amplitude = -0.5911 alpha S( 2) --> V( 1) amplitude = 0.2902 alpha S( 2) --> V( 3) amplitude = 0.6718 alpha Excited state 8: excitation energy (eV) = 16.1620 Total energy for state 8: -0.40591829 au : 0.9526 S( 1) --> V( 1) amplitude = 0.2999 alpha S( 1) --> V( 3) amplitude = 0.6576 alpha S( 2) --> V( 2) amplitude = -0.3145 alpha S( 2) --> V( 8) amplitude = -0.6041 alpha Excited state 9: excitation energy (eV) = 16.3070 Total energy for state 9: -0.40058966 au : 1.0000 S( 1) --> V( 6) amplitude = 0.6941 alpha S( 2) --> V( 4) amplitude = 0.7145 alpha Excited state 10: excitation energy (eV) = 16.3070 Total energy for state 10: -0.40058966 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6941 alpha S( 2) --> V( 5) amplitude = 0.7145 alpha Excited state 11: excitation energy (eV) = 16.3083 Total energy for state 11: -0.40054109 au : 1.0000 S( 1) --> V( 4) amplitude = 0.6998 alpha S( 2) --> V( 6) amplitude = 0.7089 alpha Excited state 12: excitation energy (eV) = 16.3083 Total energy for state 12: -0.40054109 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6998 alpha S( 2) --> V( 7) amplitude = 0.7089 alpha Excited state 13: excitation energy (eV) = 20.0880 Total energy for state 13: -0.26164018 au : 0.8384 S( 1) --> V( 1) amplitude = -0.5961 alpha S( 1) --> V( 3) amplitude = 0.3143 alpha S( 2) --> V( 2) amplitude = 0.6746 alpha S( 2) --> V( 8) amplitude = -0.2971 alpha Excited state 14: excitation energy (eV) = 20.1179 Total energy for state 14: -0.26054238 au : 0.8398 S( 1) --> V( 2) amplitude = 0.6893 alpha S( 1) --> V( 8) amplitude = -0.2882 alpha S( 2) --> V( 1) amplitude = -0.5809 alpha S( 2) --> V( 3) amplitude = 0.3188 alpha Excited state 15: excitation energy (eV) = 24.7297 Total energy for state 15: -0.09106154 au : 0.9977 S( 1) --> V( 3) amplitude = 0.6667 alpha S( 2) --> V( 8) amplitude = 0.7274 alpha Excited state 16: excitation energy (eV) = 24.7416 Total energy for state 16: -0.09062556 au : 0.9975 S( 1) --> V( 8) amplitude = 0.7412 alpha S( 2) --> V( 3) amplitude = 0.6509 alpha Excited state 17: excitation energy (eV) = 24.8558 Total energy for state 17: -0.08642629 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7117 alpha S( 2) --> V( 6) amplitude = -0.7025 alpha Excited state 18: excitation energy (eV) = 24.8558 Total energy for state 18: -0.08642629 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7117 alpha S( 2) --> V( 7) amplitude = -0.7025 alpha Excited state 19: excitation energy (eV) = 24.8574 Total energy for state 19: -0.08636775 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7172 alpha S( 2) --> V( 4) amplitude = -0.6969 alpha Excited state 20: excitation energy (eV) = 24.8574 Total energy for state 20: -0.08636775 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7172 alpha S( 2) --> V( 5) amplitude = -0.6969 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.69s System time 0.00s Wall time 1.91s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5028 -0.4971 -- Virtual -- 0.2169 0.2658 0.4675 0.4770 0.4770 0.4798 0.4798 0.5068 1.1242 1.1268 1.8036 1.8233 1.8233 1.8278 1.8278 1.8657 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0690 2.0700 3.0561 3.0584 4.4074 4.4285 4.4285 4.4332 4.4332 4.4714 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 6.0551 8.1209 8.1209 8.1209 8.1209 8.1210 8.1210 8.1210 8.1210 8.1214 8.1217 9.6347 9.6372 9.6915 9.6991 9.6991 9.7014 9.7014 9.7249 22.3912 22.4450 -------------------------------------------------------------- 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 -2.6867 XY 0.0000 YY -2.6867 XZ 0.0000 YZ -0.0000 ZZ -2.6945 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 -3.3564 XXXY 0.0000 XXYY -1.1188 XYYY 0.0000 YYYY -3.3564 XXXZ 0.0000 XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 XXZZ -11.6031 XYZZ 0.0000 YYZZ -11.6031 XZZZ 0.0000 YZZZ -0.0000 ZZZZ -66.3001 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:382020ThuDec311:51:382020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.95\\HF=-0.99986119\\@ Total job time: 6.28s(wall), 2.35s(cpu) Thu Dec 3 11:51:38 2020 ************************************************************* * * * Thank you very much for using Q-Chem. 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