Running Job 1 of 1 h2_3.35.inp qchem h2_3.35.inp_741.0 /mnt/beegfs/tmpdir/qchem741/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.35.inp_741.0 /mnt/beegfs/tmpdir/qchem741/ 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 16:45:26 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem741// 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 3.35 $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 -1.6750000000 2 H 0.0000000000 0.0000000000 1.6750000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.15796335 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) 3.350000 A cutoff of 1.0D-12 yielded 195 shell pairs There are 2353 function pairs Smallest overlap matrix eigenvalue = 1.78E-03 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e-01 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000006 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 0.1006897384 7.63e-04 2 24.7633574898 2.03e-01 3 24.7032832224 2.03e-01 4 24.7074186975 2.03e-01 5 24.6969867147 2.03e-01 6 24.6959085935 2.03e-01 7 24.7009244681 2.03e-01 8 24.6959486186 2.03e-01 9 24.6921902199 2.03e-01 10 24.7837751718 2.03e-01 11 24.8874607816 2.03e-01 12 24.9291020065 2.03e-01 13 25.0159146432 2.03e-01 14 25.0159819796 2.03e-01 15 25.0150354894 2.03e-01 16 25.0239131553 2.03e-01 17 -0.9755207116 2.79e-03 18 -0.9991037481 3.18e-04 19 -0.9996592119 5.78e-05 20 -0.9996827358 9.44e-06 21 -0.9996834666 4.34e-07 22 -0.9996834678 3.41e-08 23 -0.9996834678 8.19e-09 24 -0.9996834678 7.67e-10 Convergence criterion met --------------------------------------- SCF time: CPU 1.84s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9996834678 Total energy in the final basis set = -0.9996834678 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 0.090117 0.008253 2 0 20 0.005989 0.000599 3 2 18 0.000223 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) = -0.0138 Total energy for state 1: -1.00019150 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6051 alpha S( 1) --> V( 2) amplitude = -0.2896 alpha S( 2) --> S( 1) amplitude = 0.6521 alpha S( 2) --> V( 1) amplitude = -0.3316 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99968347 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6243 alpha S( 1) --> V( 1) amplitude = -0.3210 alpha S( 2) --> S( 2) amplitude = 0.6343 alpha S( 2) --> V( 2) amplitude = -0.2997 alpha Excited state 3: excitation energy (eV) = 10.3813 Total energy for state 3: -0.61817742 au : 0.3036 S( 1) --> S( 2) amplitude = -0.6058 alpha S( 1) --> V( 2) amplitude = 0.1577 alpha S( 2) --> S( 1) amplitude = 0.7427 alpha S( 2) --> V( 1) amplitude = 0.2042 alpha Excited state 4: excitation energy (eV) = 10.3882 Total energy for state 4: -0.61792400 au : 0.2780 S( 1) --> S( 1) amplitude = 0.7595 alpha S( 1) --> V( 1) amplitude = 0.1561 alpha S( 2) --> S( 2) amplitude = -0.6054 alpha Excited state 5: excitation energy (eV) = 12.9588 Total energy for state 5: -0.52345538 au : 0.9592 S( 1) --> S( 1) amplitude = 0.1614 alpha S( 1) --> V( 1) amplitude = 0.5881 alpha S( 2) --> S( 2) amplitude = 0.4610 alpha S( 2) --> V( 2) amplitude = 0.6072 alpha Excited state 6: excitation energy (eV) = 13.0188 Total energy for state 6: -0.52125199 au : 0.9249 S( 1) --> S( 2) amplitude = 0.4997 alpha S( 1) --> V( 2) amplitude = 0.5503 alpha S( 2) --> V( 1) amplitude = 0.6195 alpha S( 2) --> V( 3) amplitude = 0.1514 alpha Excited state 7: excitation energy (eV) = 15.9711 Total energy for state 7: -0.41275628 au : 0.9142 S( 1) --> V( 2) amplitude = 0.3135 alpha S( 1) --> V( 8) amplitude = 0.4620 alpha S( 2) --> V( 1) amplitude = -0.3685 alpha S( 2) --> V( 3) amplitude = 0.7272 alpha Excited state 8: excitation energy (eV) = 16.1357 Total energy for state 8: -0.40670762 au : 0.9056 S( 1) --> V( 1) amplitude = -0.4009 alpha S( 1) --> V( 3) amplitude = 0.6948 alpha S( 2) --> V( 2) amplitude = 0.3013 alpha S( 2) --> V( 8) amplitude = 0.4892 alpha Excited state 9: excitation energy (eV) = 16.2860 Total energy for state 9: -0.40118565 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6654 alpha S( 2) --> V( 4) amplitude = 0.7413 alpha Excited state 10: excitation energy (eV) = 16.2860 Total energy for state 10: -0.40118565 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6654 alpha S( 2) --> V( 5) amplitude = 0.7413 alpha Excited state 11: excitation energy (eV) = 16.3072 Total energy for state 11: -0.40040525 au : 1.0000 S( 1) --> V( 4) amplitude = -0.7041 alpha S( 2) --> V( 6) amplitude = 0.7047 alpha Excited state 12: excitation energy (eV) = 16.3072 Total energy for state 12: -0.40040525 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7041 alpha S( 2) --> V( 7) amplitude = 0.7047 alpha Excited state 13: excitation energy (eV) = 19.7977 Total energy for state 13: -0.27212989 au : 0.8767 S( 1) --> V( 1) amplitude = -0.5774 alpha S( 1) --> V( 3) amplitude = -0.4456 alpha S( 2) --> V( 2) amplitude = 0.6454 alpha S( 2) --> V( 8) amplitude = -0.2166 alpha Excited state 14: excitation energy (eV) = 19.8111 Total energy for state 14: -0.27163955 au : 0.8773 S( 1) --> V( 2) amplitude = 0.6867 alpha S( 1) --> V( 8) amplitude = -0.1834 alpha S( 2) --> V( 1) amplitude = -0.5437 alpha S( 2) --> V( 3) amplitude = -0.4409 alpha Excited state 15: excitation energy (eV) = 24.2518 Total energy for state 15: -0.10844486 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7076 alpha S( 2) --> V( 6) amplitude = 0.7065 alpha Excited state 16: excitation energy (eV) = 24.2518 Total energy for state 16: -0.10844486 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7076 alpha S( 2) --> V( 7) amplitude = -0.7065 alpha Excited state 17: excitation energy (eV) = 24.2775 Total energy for state 17: -0.10750307 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7436 alpha S( 2) --> V( 4) amplitude = 0.6685 alpha Excited state 18: excitation energy (eV) = 24.2775 Total energy for state 18: -0.10750307 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7436 alpha S( 2) --> V( 5) amplitude = -0.6685 alpha Excited state 19: excitation energy (eV) = 24.6637 Total energy for state 19: -0.09331036 au : 0.9935 S( 1) --> V( 3) amplitude = -0.5281 alpha S( 2) --> V( 8) amplitude = 0.8361 alpha Excited state 20: excitation energy (eV) = 24.8533 Total energy for state 20: -0.08634222 au : 0.9928 S( 1) --> V( 8) amplitude = 0.8590 alpha S( 2) --> V( 3) amplitude = -0.4885 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.83s System time 0.00s Wall time 1.47s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5074 -0.4927 -- Virtual -- 0.2284 0.2619 0.4278 0.4701 0.4701 0.4867 0.4867 0.5733 1.1226 1.1328 1.7532 1.8127 1.8127 1.8387 1.8387 1.9386 2.0679 2.0679 2.0683 2.0683 2.0683 2.0683 2.0688 2.0688 2.0703 2.0971 3.0364 3.0795 4.3725 4.4184 4.4184 4.4441 4.4441 4.5578 6.0552 6.0552 6.0552 6.0552 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0553 6.0554 6.0556 8.1210 8.1210 8.1212 8.1212 8.1212 8.1212 8.1213 8.1214 8.1214 8.1273 9.6255 9.6543 9.6759 9.6944 9.6944 9.7070 9.7070 9.7615 22.2372 22.6321 -------------------------------------------------------------- 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 -2.6834 XY 0.0000 YY -2.6834 XZ -0.0000 YZ 0.0000 ZZ -2.7224 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 -3.3477 XXXY -0.0000 XXYY -1.1159 XYYY -0.0000 YYYY -3.3477 XXXZ -0.0000 XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 XXZZ -8.6672 XYZZ 0.0000 YYZZ -8.6672 XZZZ -0.0000 YZZZ 0.0000 ZZZZ -48.7865 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:302021FriJan2216:45:302021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.35\\HF=-0.999683468\\@ Total job time: 3.81s(wall), 2.79s(cpu) Fri Jan 22 16:45:30 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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