Welcome to Q-Chem A Quantum Leap Into The Future Of Chemistry Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khaliullin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Additional authors for Version 3.1: Z. Gan, Y. Zhao, N. E. Schultz, D. Truhlar, E. Epifanovsky and M. Oana. Additional authors for Version 3.2: R. Baer, B. R. Brooks, D. Casanova, J.-D. Chai, C.-L. Cheng, C. Cramer, D. Crittenden, A. Ghysels, G. Hawkins, E. G. Hohenstein, C. Kelley, W. Kurlancheek, D. Liotard, E. Livshits, P. Manohar, A. Marenich, D. Neuhauser, R. Olson, M. A. Rohrdanz, K. S. Thanthiriwatte, A. J. W. Thom, V. Vanovschi, C. F. Williams, Q. Wu and Z.-Q. You. Additional authors for Version 4.0: A. Aspuru-Guzik, C. Chang, R. G. Edgar, E. Sundstrom, J. Parkhill, K. Lawler, M. Gordon, M. Schmidt, N. Shenvi, D. Lambrecht, M. Goldey, R. Olivares-Amaya, Y. Bernard, L. Vogt, M. Watson, J. Liu, S. Yeganeh, B. Kaduk, O. Vydrov, X. Xu, I. Kaliman, K. Khistyaev, N. Russ, I.Y. Zhang, W.A. Goddard III, F. Liu, R. King , A. Landau, M. Wormit, A. Dreuw, M. Diedenhofen, A. Klamt, A.W. Lange, D. Ghosh, D. Kosenkov, T. Kus, A. Landau, D. Zuev, J. Deng, S.P. Mao, Y.C. Su, D. Small Q-Chem, Version 4.0, Q-Chem, Inc., Pittsburgh, PA (2007). Intel X86 Linux Version 4.0.0.1 Beta Q-chem begins on Wed Dec 21 18:41:05 2011 Host: calcium 0 Using version located at /scratch/wormit/Q-Chem/intel64/qchem_svn/bin/qchem theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Total Memory Limit in MB = 512 Mega-Array Size in MB = 128 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment ADC(2) calculation of excited states of H2O: - restricted, 4 singlet states - no symmetry - 4 single and 2 double guesses $end $rem JOBTYPE SP EXCHANGE HF CORRELATION NONE BASIS 3-21G UNRESTRICTED FALSE CC_ORBS_PER_BLOCK 16 CC_SYMMETRY FALSE ADC_PRINT 1 ADC_ORDER 2 ADC_EXTENDED FALSE ADC_SINGLETS 4 ADC_DO_DIIS FALSE ADC_NGUESS_SINGLES 4 ADC_NGUESS_DOUBLES 2 MEM_STATIC 128 MEM_TOTAL 512 $end $molecule 0 1 O 0.000000 0.000000 0.000000 H 0.000000 0.000000 0.950000 H 0.896000 0.000000 -0.317000 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O -0.000086 -0.109704 0.000000 2 H -0.775558 0.439062 0.000000 3 H 0.776249 0.438573 0.000000 ---------------------------------------------------- Molecular Point Group Cs NOp = 2 Largest Abelian Subgroup Cs NOp = 2 Nuclear Repulsion Energy = 9.2514793129 hartrees There are 5 alpha and 5 beta electrons Requested basis set is 3-21G There are 7 shells and 13 basis functions Total QAlloc Memory Limit 512 MB Mega-Array Size 126 MB MEM_STATIC part 128 MB finished with qalloc call Distance Matrix (Angstroms) O ( 1) H ( 2) H ( 2) 0.950000 H ( 3) 0.950424 1.551807 Job number = 2, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 2 <1-6|1-6> Symmetry turned off temporarily Using the largest function pair in Schwarz integrals Total number of integrals generated = 943 Symmetry turned back on A cutoff of 1.0D-08 yielded 28 shell pairs There are 103 function pairs Job number = 11, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 11 <1-6|7-7> Total number of integrals generated = 309 Smallest overlap matrix eigenvalue = 1.08E-01 Multipole matrices computed through 2nd order 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 scfman initvdwdat A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-05 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Total number of integrals generated = 5918 Fock build time: 0.01 s (CPU) 0.01 s (wall) DIIS Errors: Max 9.21E-01 RMS 2.40E-01 Current DIIS subspace size = 1 REM_GRID_RESTART_DIIS = 0 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.5416929276 2.40E-01 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.00 s (CPU) 0.01 s (wall) DIIS Errors: Max 1.38E-01 RMS 4.29E-02 Current DIIS subspace size = 2 REM_GRID_RESTART_DIIS = 0 2 -75.5518686445 4.29E-02 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.01 s (CPU) 0.01 s (wall) DIIS Errors: Max 1.10E-01 RMS 2.02E-02 Current DIIS subspace size = 3 REM_GRID_RESTART_DIIS = 0 3 -75.5803342750 2.02E-02 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.01 s (CPU) 0.01 s (wall) DIIS Errors: Max 8.06E-03 RMS 2.12E-03 Current DIIS subspace size = 4 REM_GRID_RESTART_DIIS = 0 4 -75.5852516766 2.12E-03 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.00 s (CPU) 0.01 s (wall) DIIS Errors: Max 2.95E-03 RMS 4.31E-04 Current DIIS subspace size = 5 REM_GRID_RESTART_DIIS = 0 5 -75.5854085105 4.31E-04 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.01 s (CPU) 0.01 s (wall) DIIS Errors: Max 2.62E-04 RMS 3.74E-05 Current DIIS subspace size = 6 REM_GRID_RESTART_DIIS = 0 6 -75.5854138448 3.74E-05 00000 Finding J and K together Job number = 22, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 22 <1-6|1-6> Approximate symmetry reduction factor = 1.000000 Storing 33946.64% of integrals Reusing in-core integrals buffer for job 22 Fock build time: 0.00 s (CPU) 0.01 s (wall) DIIS Errors: Max 1.38E-05 RMS 2.98E-06 Current DIIS subspace size = 7 REM_GRID_RESTART_DIIS = 0 7 -75.5854138916 2.98E-06 00000 Convergence criterion met --------------------------------------- SCF time: CPU 0.04 s wall 0.04 s SCF energy in the final basis set = -75.5854138916 Total energy in the final basis set = -75.5854138916 +------------------------------------------------------------------------------+ | | | A D C M A N | | | +------------------------------------------------------------------------------+ | | | Components: | | | | - libvmm - 1.1-qchem | | Authors: | | Evgeny Epifanovsky, Ilya Kaliman | | | | - libtensor - 2.1-qchem | | Authors: | | Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev | | | | - adcman - 1.0-trunk | | Authors: | | Michael Wormit, Andreas Dreuw | | | | Authors of earlier versions of ADCMAN: | | Andreas Dreuw, Jan Hendrik Starcke, Dirk Rehn, Michael Wormit | | | +------------------------------------------------------------------------------+ Entering first-index batching code with I1Strt = 1 batch size = 13 Job number = 52, Threshold = 1.00E-08 Integral type ranges set in mkLRange.C for JobNum: 52 <1-6|1-6> Symmetry turned off temporarily Storing 33946.64% of integrals Total number of integrals generated = 10609 Symmetry turned back on Starting Davidson ... +------------------------------------------------------------------------------+ | It NVec Conv Avg. Norm Max. Norm Lowest states Remark | +------------------------------------------------------------------------------+ 6 0 2.303e-01 4.665e-01 0.4037 0.4922 0.4983 Guess. 1 10 0 3.375e-02 8.704e-02 0.3272 0.4117 0.4164 2 14 0 5.650e-03 1.704e-02 0.3268 0.4109 0.4139 3 18 0 1.425e-03 4.140e-03 0.3268 0.4109 0.4138 4 20 0 1.408e-03 4.140e-03 0.3268 0.4109 0.4138 5 8 0 2.646e-04 8.126e-04 0.3268 0.4109 0.4138 Subspace collapsed. 6 12 1 1.086e-04 4.027e-04 0.3268 0.4109 0.4138 7 16 2 2.725e-05 9.771e-05 0.3268 0.4109 0.4138 8 19 2 1.629e-05 6.337e-05 0.3268 0.4109 0.4138 9 20 2 1.584e-05 6.332e-05 0.3268 0.4109 0.4138 10 6 2 4.225e-06 1.687e-05 0.3268 0.4109 0.4138 Subspace collapsed. 11 8 3 3.178e-06 1.271e-05 0.3268 0.4109 0.4138 12 10 3 7.694e-07 3.074e-06 0.3268 0.4109 0.4138 13 11 3 3.676e-07 1.463e-06 0.3268 0.4109 0.4138 14 12 4 7.261e-08 2.474e-07 0.3268 0.4109 0.4138 Converged. +------------------------------------------------------------------------------+ ... Davidson done. Summary: ---------------------------------------------------------- State 0: excitation energy: 0.3268 a.u. (converged) State 1: excitation energy: 0.4109 a.u. (converged) State 2: excitation energy: 0.4138 a.u. (converged) State 3: excitation energy: 0.5039 a.u. (converged) ---------------------------------------------------------- +------------------------------------------------------------------------------+ | SUMMARY | +------------------------------------------------------------------------------+ Excited state 1: ---------------- Excitation energy: 8.89246 eV, Abs. energy: -75.38020 a.u. State properties: Irreducible representation: A Multiplicity: Singlet Norm of doubles amplitudes: 0.03 Osc. strength: 0.006373 Transition dipole moment [a.u.]: [ 0.00000, 0.00000, -0.17103] Important amplitudes: i j -> a b : v ------------------------------------------------------ 4 (A) A 5 (A) A -0.6947 4 (A) B 5 (A) B -0.6947 2 (A) A 4 (A) B 6 (A) A 5 (A) B 0.0301 4 (A) A 2 (A) B 5 (A) A 6 (A) B 0.0301 ------------------------------------------------------ Excited state 2: ---------------- Excitation energy: 11.18143 eV, Abs. energy: -75.29608 a.u. State properties: Irreducible representation: A Multiplicity: Singlet Norm of doubles amplitudes: 0.03 Osc. strength: 0.000000 Transition dipole moment [a.u.]: [ 0.00000, -0.00000, 0.00036] Important amplitudes: i j -> a b : v ------------------------------------------------------ 4 (A) A 6 (A) A 0.6938 4 (A) B 6 (A) B 0.6938 2 (A) A 4 (A) B 6 (A) A 6 (A) B -0.0290 4 (A) A 2 (A) B 6 (A) A 6 (A) B -0.0290 ------------------------------------------------------ Excited state 3: ---------------- Excitation energy: 11.25982 eV, Abs. energy: -75.29320 a.u. State properties: Irreducible representation: A Multiplicity: Singlet Norm of doubles amplitudes: 0.03 Osc. strength: 0.084940 Transition dipole moment [a.u.]: [ 0.00100, 0.55490, 0.00000] Important amplitudes: i j -> a b : v ------------------------------------------------------ 3 (A) A 5 (A) A 0.6905 3 (A) B 5 (A) B 0.6905 3 (A) A 3 (A) B 5 (A) A 5 (A) B 0.0402 3 (A) A 3 (A) B 5 (A) B 5 (A) A -0.0402 ------------------------------------------------------ Excited state 4: ---------------- Excitation energy: 13.71304 eV, Abs. energy: -75.20305 a.u. State properties: Irreducible representation: A Multiplicity: Singlet Norm of doubles amplitudes: 0.03 Osc. strength: 0.111685 Transition dipole moment [a.u.]: [ 0.57657, -0.00069, 0.00000] Important amplitudes: i j -> a b : v ------------------------------------------------------ 3 (A) A 6 (A) A -0.6904 3 (A) B 6 (A) B -0.6904 3 (A) A 3 (A) B 5 (A) A 6 (A) B -0.0290 3 (A) A 3 (A) B 6 (A) A 5 (A) B -0.0290 ------------------------------------------------------ +------------------------------------------------------------------------------+ Time of ADC calculation: CPU 3.97 s wall 3.97 s +------------------------------------------------------------------------------+ Symmetry turned off temporarily Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.422 -1.327 -0.697 -0.528 -0.477 1 A' 2 A' 3 A' 4 A' 1 A" -- Virtual -- 0.267 0.367 1.227 1.285 1.785 1.856 2.028 3.110 5 A' 6 A' 7 A' 8 A' 2 A" 9 A' 10 A' 11 A' Beta MOs, Restricted -- Occupied -- -20.422 -1.327 -0.697 -0.528 -0.477 1 A' 2 A' 3 A' 4 A' 1 A" -- Virtual -- 0.267 0.367 1.227 1.285 1.785 1.856 2.028 3.110 5 A' 6 A' 7 A' 8 A' 2 A" 9 A' 10 A' 11 A' -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.742373 2 H 0.371227 3 H 0.371146 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0013 Y 2.3557 Z 0.0000 Tot 2.3557 Quadrupole Moments (Debye-Ang) XX -3.9158 XY -0.0004 YY -5.9107 XZ 0.0000 YZ 0.0000 ZZ -6.8015 Octapole Moments (Debye-Ang^2) XXX 0.0019 XXY 1.1910 XYY -0.0004 YYY 1.1809 XXZ 0.0000 XYZ 0.0000 YYZ 0.0000 XZZ -0.0001 YZZ 0.3123 ZZZ 0.0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.1962 XXXY 0.0003 XXYY -1.4778 XYYY -0.0008 YYYY -5.1445 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.8181 XYZZ -0.0002 YYZZ -1.5875 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -4.1613 ----------------------------------------------------------------- JobOver = TRUE Archival summary: 1\1\calcium\SP\HF\3-21G\12\wormit\WedDec2118:41:102011WedDec2118:41:102011\0\\#,HF,3-21G,\\0,1\O\H,1,0.95\H,1,0.950424,2,109.484\\HF=-75.5854139\\@ Total job time: 4.35s(wall), 4.21s(cpu) Wed Dec 21 18:41:10 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* *** MISSION COMPLETED -- STARFLEET OUT ***