Running Job 1 of 1 h2_3.85.inp qchem h2_3.85.inp_1575.0 /mnt/beegfs/tmpdir/qchem1575/ 0 /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.85.inp_1575.0 /mnt/beegfs/tmpdir/qchem1575/ 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 16:46:03 2021 Host: 0 Scratch files written to /mnt/beegfs/tmpdir/qchem1575// 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 3.85 $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 -1.9250000000 2 H 0.0000000000 0.0000000000 1.9250000000 ---------------------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 0.13744863 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) 3.850000 A cutoff of 1.0D-12 yielded 180 shell pairs There are 2161 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 0.0819524768 7.46e-04 2 24.7099410947 2.03e-01 3 24.6493016720 2.03e-01 4 24.6533492002 2.03e-01 5 24.6433528474 2.03e-01 6 24.6419059670 2.03e-01 7 24.6467127878 2.03e-01 8 24.6392120523 2.03e-01 9 24.6522148142 2.03e-01 10 24.6802157953 2.03e-01 11 24.6792495080 2.03e-01 12 24.7347065940 2.03e-01 13 24.7771090794 2.03e-01 14 24.8583615147 2.03e-01 15 24.9038457163 2.03e-01 16 25.1423202894 2.02e-01 17 -0.9768900130 2.33e-03 18 -0.9976750724 6.46e-04 19 -0.9997989921 7.29e-05 20 -0.9998475652 1.31e-05 21 -0.9998492742 1.93e-07 22 -0.9998492743 1.19e-08 23 -0.9998492743 1.31e-09 24 -0.9998492743 7.65e-11 Convergence criterion met --------------------------------------- SCF time: CPU 1.64s wall 2.00s = 2.000000000 SCF energy in the final basis set = -0.9998492743 Total energy in the final basis set = -0.9998492743 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 0.086826 0.008244 2 0 20 0.005807 0.000598 3 2 18 0.000189 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) = -0.0028 Total energy for state 1: -0.99995309 au : 0.0000 S( 1) --> S( 2) amplitude = 0.6228 alpha S( 1) --> V( 2) amplitude = 0.2892 alpha S( 2) --> S( 1) amplitude = 0.6307 alpha S( 2) --> V( 1) amplitude = -0.3381 alpha Excited state 2: excitation energy (eV) = 0.0000 Total energy for state 2: -0.99984927 au : 2.0000 S( 1) --> S( 1) amplitude = 0.6177 alpha S( 1) --> V( 1) amplitude = -0.3324 alpha S( 2) --> S( 2) amplitude = 0.6364 alpha S( 2) --> V( 2) amplitude = 0.2940 alpha Excited state 3: excitation energy (eV) = 10.8907 Total energy for state 3: -0.59962325 au : 0.3284 S( 1) --> S( 2) amplitude = -0.5739 alpha S( 1) --> V( 2) amplitude = -0.1646 alpha S( 2) --> S( 1) amplitude = 0.7672 alpha S( 2) --> V( 1) amplitude = 0.2167 alpha Excited state 4: excitation energy (eV) = 10.9048 Total energy for state 4: -0.59910672 au : 0.3123 S( 1) --> S( 1) amplitude = 0.7751 alpha S( 1) --> V( 1) amplitude = 0.1921 alpha S( 2) --> S( 2) amplitude = -0.5759 alpha Excited state 5: excitation energy (eV) = 12.8756 Total energy for state 5: -0.52667885 au : 0.9145 S( 1) --> V( 1) amplitude = 0.6136 alpha S( 2) --> S( 2) amplitude = 0.5063 alpha S( 2) --> V( 2) amplitude = -0.5603 alpha Excited state 6: excitation energy (eV) = 12.8961 Total energy for state 6: -0.52592564 au : 0.8931 S( 1) --> S( 2) amplitude = 0.5259 alpha S( 1) --> V( 2) amplitude = -0.5331 alpha S( 2) --> V( 1) amplitude = 0.6247 alpha Excited state 7: excitation energy (eV) = 16.1104 Total energy for state 7: -0.40780216 au : 0.9480 S( 1) --> V( 2) amplitude = -0.3342 alpha S( 1) --> V( 8) amplitude = -0.5709 alpha S( 2) --> V( 1) amplitude = -0.3132 alpha S( 2) --> V( 3) amplitude = 0.6712 alpha Excited state 8: excitation energy (eV) = 16.1441 Total energy for state 8: -0.40656567 au : 0.9440 S( 1) --> V( 1) amplitude = -0.3257 alpha S( 1) --> V( 3) amplitude = 0.6545 alpha S( 2) --> V( 2) amplitude = -0.3276 alpha S( 2) --> V( 8) amplitude = -0.5858 alpha Excited state 9: excitation energy (eV) = 16.3061 Total energy for state 9: -0.40061248 au : 1.0000 S( 1) --> V( 6) amplitude = -0.6916 alpha S( 2) --> V( 4) amplitude = 0.7170 alpha Excited state 10: excitation energy (eV) = 16.3061 Total energy for state 10: -0.40061248 au : 1.0000 S( 1) --> V( 7) amplitude = 0.6916 alpha S( 2) --> V( 5) amplitude = 0.7170 alpha Excited state 11: excitation energy (eV) = 16.3082 Total energy for state 11: -0.40053251 au : 1.0000 S( 1) --> V( 4) amplitude = -0.6997 alpha S( 2) --> V( 6) amplitude = 0.7090 alpha Excited state 12: excitation energy (eV) = 16.3082 Total energy for state 12: -0.40053251 au : 1.0000 S( 1) --> V( 5) amplitude = 0.6997 alpha S( 2) --> V( 7) amplitude = 0.7090 alpha Excited state 13: excitation energy (eV) = 20.0770 Total energy for state 13: -0.26203292 au : 0.8452 S( 1) --> V( 1) amplitude = 0.5861 alpha S( 1) --> V( 3) amplitude = 0.3449 alpha S( 2) --> V( 2) amplitude = 0.6654 alpha S( 2) --> V( 8) amplitude = -0.3032 alpha Excited state 14: excitation energy (eV) = 20.1086 Total energy for state 14: -0.26087308 au : 0.8466 S( 1) --> V( 2) amplitude = 0.6830 alpha S( 1) --> V( 8) amplitude = -0.2911 alpha S( 2) --> V( 1) amplitude = 0.5686 alpha S( 2) --> V( 3) amplitude = 0.3499 alpha Excited state 15: excitation energy (eV) = 24.6732 Total energy for state 15: -0.09312490 au : 0.9972 S( 1) --> V( 3) amplitude = 0.6522 alpha S( 2) --> V( 8) amplitude = 0.7395 alpha Excited state 16: excitation energy (eV) = 24.6949 Total energy for state 16: -0.09232825 au : 0.9969 S( 1) --> V( 8) amplitude = 0.7555 alpha S( 2) --> V( 3) amplitude = 0.6332 alpha Excited state 17: excitation energy (eV) = 24.7673 Total energy for state 17: -0.08966812 au : 1.0000 S( 1) --> V( 4) amplitude = 0.7118 alpha S( 2) --> V( 6) amplitude = 0.7024 alpha Excited state 18: excitation energy (eV) = 24.7673 Total energy for state 18: -0.08966812 au : 1.0000 S( 1) --> V( 5) amplitude = 0.7118 alpha S( 2) --> V( 7) amplitude = -0.7024 alpha Excited state 19: excitation energy (eV) = 24.7699 Total energy for state 19: -0.08957174 au : 1.0000 S( 1) --> V( 6) amplitude = 0.7196 alpha S( 2) --> V( 4) amplitude = 0.6944 alpha Excited state 20: excitation energy (eV) = 24.7699 Total energy for state 20: -0.08957174 au : 1.0000 S( 1) --> V( 7) amplitude = 0.7196 alpha S( 2) --> V( 5) amplitude = -0.6944 alpha --------------------------------------------------- SETman timing summary (seconds) CPU time 0.71s System time 0.00s Wall time 0.98s -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -0.5033 -0.4967 -- Virtual -- 0.2180 0.2652 0.4636 0.4764 0.4764 0.4803 0.4803 0.5146 1.1256 1.1273 1.7962 1.8224 1.8224 1.8288 1.8288 1.8766 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0682 2.0692 2.0709 3.0568 3.0592 4.4001 4.4276 4.4276 4.4341 4.4341 4.4828 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 6.0552 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1210 8.1215 8.1221 9.6365 9.6379 9.6871 9.6987 9.6987 9.7019 9.7019 9.7299 22.3935 22.4550 -------------------------------------------------------------- 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 -2.6864 XY 0.0000 YY -2.6864 XZ 0.0000 YZ 0.0000 ZZ -2.6970 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 -3.3558 XXXY 0.0000 XXYY -1.1186 XYYY 0.0000 YYYY -3.3558 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -11.0796 XYZZ 0.0000 YYZZ -11.0796 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -63.1706 ----------------------------------------------------------------- Archival summary: 1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:062021FriJan2216:46:062021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.85\\HF=-0.999849274\\@ Total job time: 2.95s(wall), 2.46s(cpu) Fri Jan 22 16:46:06 2021 ************************************************************* * * * Thank you very much for using Q-Chem. 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