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). MAC (Intel) OSX Version 4.0.0.1 Beta Q-chem begins on Mon Oct 10 15:07:14 2011 Host: jmh1.local 0 theFileMan(): MAXOPENFILES=10190 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment Sample input for QCT-MD simulation in two steps: 1.) Calculate harmonic frequencies 2.) Do the actual MD simulation If you have saved frequency files, you can also skip step #1 and just re-use the scratch files. The input for a QCT-MD job is essentially the same as for regular MD. The only exceptions are: - Set the aimd_init_veloc keyword to "quasiclassical" - Every trajectory, although sampled from a random distribution, has a unique number associated with it. Set aimd_qct_which_trajectory to different values to sample different initial conditions. $end $molecule 0 1 O 0.000000 0.000000 0.520401 H -1.475015 0.000000 -0.557186 H 1.475015 0.000000 -0.557186 $end $rem jobtype freq input_bohr true exchange hf basis 3-21g $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.215517 2 H -1.475015 0.000000 -0.862070 3 H 1.475015 0.000000 -0.862070 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 9.0979043474 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 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.826708 H ( 3) 1.826708 2.950030 A cutoff of 1.0D-11 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 1.11E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-08 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.5097509645 2.32E-01 2 -75.5515049312 4.28E-02 3 -75.5806168641 2.07E-02 4 -75.5857813132 2.21E-03 5 -75.5859537131 4.59E-04 6 -75.5859596904 3.65E-05 7 -75.5859597340 2.20E-06 8 -75.5859597341 3.46E-07 9 -75.5859597341 9.34E-08 10 -75.5859597341 1.43E-08 11 -75.5859597341 1.19E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.04 s wall 0.06 s SCF energy in the final basis set = -75.5859597341 Total energy in the final basis set = -75.5859597341 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) and Symmetries -------------------------------------------------------------- Alpha MOs, Restricted -- Occupied -- -20.427 -1.321 -0.686 -0.530 -0.477 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.261 0.360 1.207 1.277 1.784 1.863 2.025 3.103 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 Beta MOs, Restricted -- Occupied -- -20.427 -1.321 -0.686 -0.530 -0.477 1 A1 2 A1 1 B1 3 A1 1 B2 -- Virtual -- 0.261 0.360 1.207 1.277 1.784 1.863 2.025 3.103 4 A1 2 B1 3 B1 5 A1 2 B2 6 A1 4 B1 7 A1 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.732886 2 H 0.366443 3 H 0.366443 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3871 Tot 2.3871 Quadrupole Moments (Debye-Ang) XX -3.9710 XY 0.0000 YY -6.8380 XZ 0.0000 YZ 0.0000 ZZ -5.8827 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.2230 XYZ 0.0000 YYZ -0.3033 XZZ 0.0000 YZZ 0.0000 ZZZ -1.1878 Hexadecapole Moments (Debye-Ang^3) XXXX -5.3997 XXXY 0.0000 XXYY -1.8619 XYYY 0.0000 YYYY -4.2010 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.4986 XYZZ 0.0000 YYZZ -1.6230 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -5.2840 ----------------------------------------------------------------- Calculating MO derivatives via CPSCF 1 3 9 0.111615 0.031959 2 3 9 0.013229 0.005201 3 4 8 0.000704 0.000355 4 8 4 0.000023 0.000013 5 12 0 0.000000 0.000000 Roots Converged Calculating analytic Hessian of the SCF energy Polarizability Matrix (a.u.) 1 2 3 1 -6.8021033 -0.0000000 -0.0000000 2 -0.0000000 -0.7835184 0.0000000 3 -0.0000000 0.0000000 -3.6254345 Direct stationary perturbation theory relativistic correction: rels = 0.031829651683 relv = -0.104933449260 rel2e = 0.023934101617 E_rel = -0.049169695961 Hessian of the SCF Energy 1 2 3 4 5 6 1 0.7155890 0.0000000 -0.0000000 -0.3577945 0.0000000 -0.2614060 2 0.0000000 -0.0000429 -0.0000000 0.0000000 0.0000215 0.0000000 3 -0.0000000 -0.0000000 0.4353577 -0.1827855 0.0000000 -0.2176789 4 -0.3577945 0.0000000 -0.1827855 0.3952290 -0.0000000 0.2220958 5 0.0000000 0.0000215 0.0000000 -0.0000000 -0.0000029 -0.0000000 6 -0.2614060 0.0000000 -0.2176789 0.2220958 -0.0000000 0.2043336 7 -0.3577945 -0.0000000 0.1827855 -0.0374345 -0.0000000 0.0393103 8 -0.0000000 0.0000215 0.0000000 0.0000000 -0.0000185 0.0000000 9 0.2614060 0.0000000 -0.2176789 -0.0393103 0.0000000 0.0133452 7 8 9 1 -0.3577945 -0.0000000 0.2614060 2 -0.0000000 0.0000215 0.0000000 3 0.1827855 0.0000000 -0.2176789 4 -0.0374345 0.0000000 -0.0393103 5 -0.0000000 -0.0000185 0.0000000 6 0.0393103 0.0000000 0.0133452 7 0.3952290 0.0000000 -0.2220958 8 0.0000000 -0.0000029 -0.0000000 9 -0.2220958 -0.0000000 0.2043336 Gradient time: CPU 0.14 s wall 0.14 s ********************************************************************** ** ** ** VIBRATIONAL ANALYSIS ** ** -------------------- ** ** ** ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** ** INFRARED INTENSITIES (KM/MOL) ** ** ** ********************************************************************** Mode: 1 2 3 Frequency: 1799.08 3812.37 3946.00 Force Cnst: 2.0783 8.8937 9.9541 Red. Mass: 1.0898 1.0386 1.0850 IR Active: YES YES YES IR Intens: 80.013 0.049 9.203 Raman Active: YES YES YES X Y Z X Y Z X Y Z O 0.000 0.000 -0.074 0.000 0.000 -0.045 -0.072 0.000 0.000 H -0.391 0.000 0.587 0.608 0.000 0.359 0.569 0.000 0.416 H 0.391 0.000 0.587 -0.608 0.000 0.359 0.569 0.000 -0.416 TransDip 0.000 0.000 0.286 0.000 0.000 0.007 0.097 0.000 0.000 STANDARD THERMODYNAMIC QUANTITIES AT 298.18 K AND 1.00 ATM This Molecule has 0 Imaginary Frequencies Zero point vibrational energy: 13.663 kcal/mol Atom 1 Element O Has Mass 15.99491 Atom 2 Element H Has Mass 1.00783 Atom 3 Element H Has Mass 1.00783 Molecular Mass: 18.010570 amu Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.07863 4.38541 6.46404 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 Rotational Symmetry Number is 2 The Molecule is an Asymmetric Top Translational Enthalpy: 0.889 kcal/mol Rotational Enthalpy: 0.889 kcal/mol Vibrational Enthalpy: 13.664 kcal/mol gas constant (RT): 0.593 kcal/mol Translational Entropy: 34.609 cal/mol.K Rotational Entropy: 10.476 cal/mol.K Vibrational Entropy: 0.003 cal/mol.K Total Enthalpy: 16.034 kcal/mol Total Entropy: 45.088 cal/mol.K Total job time: 0.33s(wall), 0.29s(cpu) Mon Oct 10 15:07:14 2011 ************************************************************* * * * Thank you very much for using Q-Chem. Have a nice day. * * * ************************************************************* User input: 2 of 2 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). MAC (Intel) OSX Version 4.0.0.1 Beta Q-chem begins on Mon Oct 10 15:07:15 2011 Host: jmh1.local 0 theFileMan(): MAXOPENFILES=10190 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 Finally everything over in PARseQInput -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment This runs trajectory "#1" at 12K. $end $molecule read $end $rem debug_random_seed 1 ! do not use for real jobs jobtype aimd input_bohr true exchange hf basis 3-21g scf_convergence 6 time_step 20 (in atomic units) aimd_steps 20 aimd_init_veloc quasiclassical aimd_temp 12 aimd_qct_which_trajectory 1 aimd_print 2 fock_extrap_order 6 Use a 6th-order extrapolation fock_extrap_points 12 of the previous 12 Fock matrices aimd_qct_velseed 1234567 aimd_qct_vibseed 1234567 $end -------------------------------------------------------------- ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.000000 0.000000 0.520401 2 H -1.475015 0.000000 -0.557186 3 H 1.475015 0.000000 -0.557186 ---------------------------------------------------- Nuclear Repulsion Energy = 9.0979043474 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 2000 MB Mega-Array Size 61 MB MEM_STATIC part 62 MB Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.826708 H ( 3) 1.826708 2.950030 A cutoff of 1.0D-09 yielded 28 shell pairs There are 103 function pairs Smallest overlap matrix eigenvalue = 1.11E-01 Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00 Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000004 hartrees Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.5097509641 2.32E-01 2 -75.5515049306 4.28E-02 3 -75.5806168636 2.07E-02 4 -75.5857813127 2.21E-03 5 -75.5859537126 4.59E-04 6 -75.5859596898 3.65E-05 7 -75.5859597334 2.20E-06 8 -75.5859597336 3.46E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5859597336 Total energy in the final basis set = -75.5859597336 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.427 -1.321 -0.686 -0.530 -0.477 -- Virtual -- 0.261 0.360 1.207 1.277 1.784 1.863 2.025 3.103 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.732886 2 H 0.366443 3 H 0.366443 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0000 Y 0.0000 Z -2.3871 Tot 2.3871 Quadrupole Moments (Debye-Ang) XX -3.9710 XY 0.0000 YY -6.8380 XZ 0.0000 YZ 0.0000 ZZ -6.6529 Octapole Moments (Debye-Ang^2) XXX 0.0000 XXY 0.0000 XYY 0.0000 YYY 0.0000 XXZ -1.8636 XYZ 0.0000 YYZ -1.4065 XZZ 0.0000 YZZ 0.0000 ZZZ -4.2215 Hexadecapole Moments (Debye-Ang^3) XXXX -5.3997 XXXY 0.0000 XXYY -1.8619 XYYY 0.0000 YYYY -4.2010 XXXZ 0.0000 XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 XXZZ -1.9966 XYZZ 0.0000 YYZZ -1.8989 XZZZ 0.0000 YZZZ 0.0000 ZZZZ -7.0094 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.0000000 1.8606900 -1.8606900 2 -0.0000000 0.0000000 -0.0000000 3 -2.8289002 1.4144501 1.4144501 Gradient of SCF Energy 1 2 3 1 0.0000000 -0.0000230 0.0000230 2 0.0000000 -0.0000000 -0.0000000 3 -0.0000460 0.0000230 0.0000230 Max gradient component = 4.602E-05 RMS gradient = 2.169E-05 Gradient time: CPU 0.02 s wall 0.02 s ======================================================= AB INITIO MOLECULAR DYNAMICS ======================================================= Created directory /scratch/herbert/qchem/qchem2541/AIMD AIMD will take 20 BOMD steps on the HF potential surface using Velocity Verlet integration Time step = 20.00000 a.u. ( = 0.48378 fs) Total simulation time requested = 9.676 fs Integral threshold = 10**(-9) SCF convergence threshold = 10**(-6) Generating viewable xyz trajectory, file (in Angstroms) at AIMD/View.xyz -- Quasiclassical MD Set-Up -------------------------------- Initial velocities selected according to energy distribution over quantized simple harmonic oscillators. ------------------------------------------------------------ User-defined seed for phases of velocities: 1234567 User-defined seed for vibrational distribution: 1234567 AUtoAMU = 0.000549 Simulation temperature = 12.0 K = 0.1 kJ/mol Normal modes read from disk: ---------------------------- Mode 1: Freq = 1799.08 cm**(-1) = 5.394e+13 Hz, Period = 18.54 fs Mode 2: Freq = 3812.37 cm**(-1) = 1.143e+14 Hz, Period = 8.75 fs Mode 3: Freq = 3946.00 cm**(-1) = 1.183e+14 Hz, Period = 8.45 fs LenExcitatonLevelFile = 0 ------------------------------------------------------ Determining vibrational distribution for 12.0 K ------------------------------------------------------ Trajectory #0: Mode [cm^-1] n ------------------------------- 0 1799.08 0 899.54 1 3812.37 0 1906.19 2 3946.00 0 1973.00 Vibrational distribution with 1 trajectories: Mode n # in n % in n [1/cm] [kJ/mol] ----------------------------------------------------- 1 0 1 100.00 899.5 10.8 2 0 1 100.00 1906.2 22.8 3 0 1 100.00 1973.0 23.6 Please check whether the vibrational distribution is ~converged. If it isn't, run more trajectories! Initial velocities for trajectory #1 of 1 ... Mode # w [1/cm] Nexc Evib[1/cm] Evib[kJ/mol] ------------------------------------------------------- 1 1799.1 0 899.5 10.8 2 3812.4 0 1906.2 22.8 3 3946.0 0 1973.0 23.6 Mode 1: T = 899.54 cm**(-1) = 4.09860e-03 Eh Qdot = -0.090538 a.u. = -1.98070e+05 m/s Mode 2: T = 1906.19 cm**(-1) = 8.68523e-03 Eh Qdot = -0.131797 a.u. = -2.88331e+05 m/s Mode 3: T = 1973.00 cm**(-1) = 8.98965e-03 Eh Qdot = -0.134087 a.u. = -2.93341e+05 m/s T(Normal mode) = 0.021773 a.u. = 4778.73 cm**(-1) Nuclear velocities (a.u.): 2.1637827804e-04 2.6498696561e-20 2.8747458331e-04 -2.7652634742e-03 -3.3864710625e-19 -3.5355975751e-03 -6.6879890064e-04 -2.0007778347e-18 -1.0268088697e-03 T(Cartesian) = 0.021773 a.u. = 4778.73 cm**(-1) ZPE = 0.021773 a.u. = 4778.73 cm**(-1) -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.090538 -1.98e+05 2 -0.131797 -2.88e+05 3 -0.134087 -2.93e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.004099 2.572 2 0.008685 5.450 3 0.008990 5.641 Atomic displacements (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 0.0 11.0 0.004099 0.000 5.641896e-01 2 0.0 7.6 0.008685 0.000 5.641896e-01 3 0.0 7.5 0.008990 -0.000 5.641896e-01 ---------------------------------------------------------------------- Total 0.021773 0.000 1.795871e-01 Initial velocities in m/s 1 4.7337e+02 5.7971e-14 6.2891e+02 2 -6.0495e+03 -7.4086e-13 -7.7348e+03 3 -1.4631e+03 -4.3771e-12 -2.2463e+03 ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0000 0.0000 0.5204 2.1638e-04 2.6499e-20 2.8747e-04 2 H -1.4750 0.0000 -0.5572 -2.7653e-03 -3.3865e-19 -3.5356e-03 3 H 1.4750 0.0000 -0.5572 -6.6880e-04 -2.0008e-18 -1.0268e-03 ---------------------------------------------------------------------------- Write nuclear velocities every 1 time steps TIME STEP #1 (t = 0.000 a.u.) -------------------------------------- E(Total) = -75.56418625 V(Electronic) = -75.58595973 V(One-Electron) = -122.48625131 V(Coulomb) = 46.76393123 V(Alpha Exchange) = -4.48077200 V(Beta Exchange) = -4.48077200 V(Nuc-Nuc) = 9.09790435 V(Nuc-Elec) = -197.91118156 T(Electronic) = 75.42493026 T(Nuclear) = 0.02177348 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.004328 0.000000 0.526151 2 H -1.530318 0.000000 -0.627900 3 H 1.461637 0.000000 -0.577725 ---------------------------------------------------- Nuclear Repulsion Energy = 8.8764320070 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0043 -0.0000 0.5262 2.1638e-04 -3.4990e-20 2.8749e-04 2 H -1.5303 0.0000 -0.6279 -2.7651e-03 3.9066e-19 -3.5357e-03 3 H 1.4616 -0.0000 -0.5777 -6.6892e-04 -1.7542e-18 -1.0269e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.920149 H ( 3) 1.828193 2.992375 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000004 hartrees Smallest overlap matrix eigenvalue = 1.15E-01 Times: -11.0 -10.0 -9.0 -8.0 -7.0 -6.0 -5.0 -4.0 -3.0 -2.0 -1.0 0.0 Design matrix for Fock extrapolation: (12 points; 6th-order polynomial) 1.0 -11.0 121.0 -1331.0 14641.0 -161051.0 1771561.0 1.0 -10.0 100.0 -1000.0 10000.0 -100000.0 1000000.0 1.0 -9.0 81.0 -729.0 6561.0 -59049.0 531441.0 1.0 -8.0 64.0 -512.0 4096.0 -32768.0 262144.0 1.0 -7.0 49.0 -343.0 2401.0 -16807.0 117649.0 1.0 -6.0 36.0 -216.0 1296.0 -7776.0 46656.0 1.0 -5.0 25.0 -125.0 625.0 -3125.0 15625.0 1.0 -4.0 16.0 -64.0 256.0 -1024.0 4096.0 1.0 -3.0 9.0 -27.0 81.0 -243.0 729.0 1.0 -2.0 4.0 -8.0 16.0 -32.0 64.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 Singular values of design matrix (> 1.0e-08): 2.132e+06 1.638e+04 3.464e+02 1.679e+01 2.209e+00 9.313e-01 2.205e-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.4609151614 2.20E-01 2 -75.5479225228 4.27E-02 3 -75.5780616202 2.16E-02 4 -75.5836622951 2.37E-03 5 -75.5838637660 5.05E-04 6 -75.5838710003 3.75E-05 7 -75.5838710507 4.24E-06 8 -75.5838710515 8.33E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5838710515 Total energy in the final basis set = -75.5838710515 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.434 -1.312 -0.670 -0.530 -0.477 -- Virtual -- 0.252 0.351 1.181 1.263 1.783 1.873 2.022 3.090 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.717796 2 H 0.352038 3 H 0.365758 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0097 Y 0.0000 Z -2.4154 Tot 2.4154 Quadrupole Moments (Debye-Ang) XX -4.0194 XY 0.0000 YY -6.8924 XZ 0.0571 YZ 0.0000 ZZ -6.6237 Octapole Moments (Debye-Ang^2) XXX 0.0131 XXY 0.0000 XYY 0.0467 YYY 0.0000 XXZ -1.9122 XYZ 0.0000 YYZ -1.3803 XZZ 0.0093 YZZ 0.0000 ZZZ -4.1548 Hexadecapole Moments (Debye-Ang^3) XXXX -5.7009 XXXY 0.0000 XXYY -1.9345 XYYY 0.0000 YYYY -4.2620 XXXZ -0.0043 XXYZ 0.0000 XYYZ -0.0277 YYYZ 0.0000 XXZZ -2.0411 XYZZ 0.0000 YYZZ -1.9406 XZZZ -0.0647 YZZZ 0.0000 ZZZZ -7.1696 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.0713193 1.7254516 -1.7967709 2 0.0000000 -0.0000000 0.0000000 3 -2.7967298 1.3538995 1.4428303 Gradient of SCF Energy 1 2 3 1 0.0343293 -0.0326609 -0.0016685 2 -0.0000000 0.0000000 -0.0000000 3 0.0261172 -0.0259346 -0.0001825 Max gradient component = 3.433E-02 RMS gradient = 2.001E-02 Gradient time: CPU 0.02 s wall 0.02 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.089393 -1.96e+05 2 -0.125034 -2.74e+05 3 -0.126728 -2.77e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003996 2.507 2 0.007817 4.905 3 0.008030 5.039 Atomic displacements (a.u.): 0.004328 -0.000000 0.005750 -0.055303 0.000000 -0.070714 -0.013378 -0.000000 -0.020539 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -1.8 11.0 0.003996 -0.025 5.492239e-01 2 -2.6 7.6 0.007817 -0.100 5.000466e-01 3 -2.7 7.5 0.008030 -0.107 4.957581e-01 ---------------------------------------------------------------------- Total 0.019842 -0.089 1.361538e-01 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #2 (t = 20.000 a.u.) -------------------------------------- E(Total) = -75.56402876 V(Electronic) = -75.58387105 V(One-Electron) = -122.07515704 V(Coulomb) = 46.54995561 V(Alpha Exchange) = -4.46755081 V(Beta Exchange) = -4.46755081 V(Nuc-Nuc) = 8.87643201 V(Nuc-Elec) = -197.41481430 T(Electronic) = 75.33965726 T(Nuclear) = 0.01984229 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.008184 0.000000 0.531542 2 H -1.578509 0.000000 -0.692968 3 H 1.448621 0.000000 -0.598224 ---------------------------------------------------- Nuclear Repulsion Energy = 8.6917645434 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0082 0.0000 0.5315 1.9283e-04 1.4314e-19 2.6958e-04 2 H -1.5785 -0.0000 -0.6930 -2.4096e-03 -2.8785e-18 -3.2534e-03 3 H 1.4486 -0.0000 -0.5982 -6.5076e-04 -1.3122e-18 -1.0249e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.004251 H ( 3) 1.830637 3.028613 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 1.18E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.4180729304 2.11E-01 2 -75.5413028828 4.29E-02 3 -75.5727172270 2.26E-02 4 -75.5788319162 2.56E-03 5 -75.5790686725 5.52E-04 6 -75.5790775382 4.16E-05 7 -75.5790776100 7.33E-06 8 -75.5790776129 1.07E-06 9 -75.5790776130 1.21E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5790776130 Total energy in the final basis set = -75.5790776130 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.440 -1.305 -0.656 -0.530 -0.478 -- Virtual -- 0.242 0.343 1.158 1.257 1.781 1.880 2.019 3.077 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.700884 2 H 0.335724 3 H 0.365160 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0086 Y 0.0000 Z -2.4365 Tot 2.4365 Quadrupole Moments (Debye-Ang) XX -4.0721 XY 0.0000 YY -6.9402 XZ 0.1064 YZ 0.0000 ZZ -6.5907 Octapole Moments (Debye-Ang^2) XXX 0.0430 XXY 0.0000 XYY 0.0916 YYY 0.0000 XXZ -1.9528 XYZ 0.0000 YYZ -1.3527 XZZ 0.0182 YZZ 0.0000 ZZZ -4.0864 Hexadecapole Moments (Debye-Ang^3) XXXX -6.0027 XXXY 0.0000 XXYY -2.0045 XYYY 0.0000 YYYY -4.3176 XXXZ -0.0166 XXYZ 0.0000 XYYZ -0.0567 YYYZ 0.0000 XXZZ -2.0833 XYZZ 0.0000 YYZZ -1.9826 XZZZ -0.1308 YZZZ 0.0000 ZZZZ -7.3335 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1244005 1.6142011 -1.7386016 2 0.0000000 -0.0000000 -0.0000000 3 -2.7771522 1.3082910 1.4688612 Gradient of SCF Energy 1 2 3 1 0.0558274 -0.0530640 -0.0027634 2 0.0000000 -0.0000000 -0.0000000 3 0.0446150 -0.0437261 -0.0008889 Max gradient component = 5.583E-02 RMS gradient = 3.307E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.086030 -1.88e+05 2 -0.107093 -2.34e+05 3 -0.107311 -2.35e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003701 2.322 2 0.005734 3.598 3 0.005758 3.613 Atomic displacements (a.u.): 0.008184 0.000000 0.011141 -0.103494 -0.000000 -0.135782 -0.026394 -0.000000 -0.041038 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -3.6 11.0 0.003701 -0.097 5.080515e-01 2 -5.0 7.6 0.005734 -0.340 3.653633e-01 3 -5.1 7.5 0.005758 -0.359 3.554539e-01 ---------------------------------------------------------------------- Total 0.015193 -0.302 6.598055e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #3 (t = 40.000 a.u.) -------------------------------------- E(Total) = -75.56388456 V(Electronic) = -75.57907761 V(One-Electron) = -121.72392007 V(Coulomb) = 46.36551856 V(Alpha Exchange) = -4.45622032 V(Beta Exchange) = -4.45622032 V(Nuc-Nuc) = 8.69176454 V(Nuc-Elec) = -196.99684815 T(Electronic) = 75.27292807 T(Nuclear) = 0.01519305 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.011275 0.000000 0.536322 2 H -1.615148 0.000000 -0.748516 3 H 1.436208 0.000000 -0.618529 ---------------------------------------------------- Nuclear Repulsion Energy = 8.5488272220 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0113 0.0000 0.5363 1.5454e-04 7.0111e-20 2.3897e-04 2 H -1.6151 -0.0000 -0.7485 -1.8319e-03 -2.0934e-18 -2.7774e-03 3 H 1.4362 -0.0000 -0.6185 -6.2068e-04 -9.3818e-19 -1.0153e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.072693 H ( 3) 1.834152 3.054123 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 1.20E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3840983243 2.04E-01 2 -75.5340065944 4.32E-02 3 -75.5667226242 2.35E-02 4 -75.5733554495 2.76E-03 5 -75.5736274974 5.94E-04 6 -75.5736380200 4.67E-05 7 -75.5736381203 9.92E-06 8 -75.5736381258 1.20E-06 9 -75.5736381259 1.81E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5736381259 Total energy in the final basis set = -75.5736381259 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.445 -1.300 -0.646 -0.529 -0.479 -- Virtual -- 0.233 0.337 1.141 1.254 1.780 1.886 2.015 3.064 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.684964 2 H 0.320495 3 H 0.364469 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0010 Y 0.0000 Z -2.4526 Tot 2.4526 Quadrupole Moments (Debye-Ang) XX -4.1286 XY 0.0000 YY -6.9787 XZ 0.1437 YZ 0.0000 ZZ -6.5561 Octapole Moments (Debye-Ang^2) XXX 0.0809 XXY 0.0000 XYY 0.1295 YYY 0.0000 XXZ -1.9823 XYZ 0.0000 YYZ -1.3268 XZZ 0.0260 YZZ 0.0000 ZZZ -4.0241 Hexadecapole Moments (Debye-Ang^3) XXXX -6.2760 XXXY 0.0000 XXYY -2.0642 XYYY 0.0000 YYYY -4.3638 XXXZ -0.0347 XXYZ 0.0000 XYYZ -0.0833 YYYZ 0.0000 XXZZ -2.1192 XYZZ 0.0000 YYZZ -2.0212 XZZZ -0.1903 YZZZ 0.0000 ZZZZ -7.4867 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1577222 1.5280765 -1.6857987 2 0.0000000 0.0000000 -0.0000000 3 -2.7736868 1.2805685 1.4931183 Gradient of SCF Energy 1 2 3 1 0.0680080 -0.0646978 -0.0033101 2 0.0000000 -0.0000000 0.0000000 3 0.0576499 -0.0554167 -0.0022332 Max gradient component = 6.801E-02 RMS gradient = 4.112E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.080655 -1.76e+05 2 -0.081972 -1.79e+05 3 -0.080473 -1.76e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003253 2.041 2 0.003360 2.108 3 0.003238 2.032 Atomic displacements (a.u.): 0.011275 0.000000 0.015921 -0.140133 -0.000000 -0.191330 -0.038807 -0.000000 -0.061343 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -5.3 11.0 0.003253 -0.206 4.500088e-01 2 -6.9 7.6 0.003360 -0.613 2.455916e-01 3 -7.0 7.5 0.003238 -0.640 2.353060e-01 ---------------------------------------------------------------------- Total 0.009850 -0.548 2.600564e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #4 (t = 60.000 a.u.) -------------------------------------- E(Total) = -75.56378717 V(Electronic) = -75.57363813 V(One-Electron) = -121.44612839 V(Coulomb) = 46.21809701 V(Alpha Exchange) = -4.44721698 V(Beta Exchange) = -4.44721698 V(Nuc-Nuc) = 8.54882722 V(Nuc-Elec) = -196.67010119 T(Electronic) = 75.22397280 T(Nuclear) = 0.00985096 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.013433 0.000000 0.540310 2 H -1.637699 0.000000 -0.791997 3 H 1.424515 0.000000 -0.638348 ---------------------------------------------------- Nuclear Repulsion Energy = 8.4480265787 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0134 0.0000 0.5403 1.0789e-04 3.5509e-20 1.9943e-04 2 H -1.6377 -0.0000 -0.7920 -1.1276e-03 -8.9903e-19 -2.1741e-03 3 H 1.4245 -0.0000 -0.6383 -5.8464e-04 -1.5834e-18 -9.9096e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.121622 H ( 3) 1.838583 3.066066 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 1.21E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3600458081 1.99E-01 2 -75.5278060991 4.35E-02 3 -75.5616406418 2.43E-02 4 -75.5687188495 2.92E-03 5 -75.5690198331 6.25E-04 6 -75.5690317414 5.14E-05 7 -75.5690318709 1.20E-05 8 -75.5690318792 1.38E-06 9 -75.5690318793 2.79E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5690318793 Total energy in the final basis set = -75.5690318793 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.449 -1.297 -0.638 -0.530 -0.480 -- Virtual -- 0.227 0.332 1.131 1.252 1.778 1.891 2.011 3.055 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.672037 2 H 0.308458 3 H 0.363579 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0083 Y 0.0000 Z -2.4663 Tot 2.4663 Quadrupole Moments (Debye-Ang) XX -4.1876 XY 0.0000 YY -7.0067 XZ 0.1672 YZ 0.0000 ZZ -6.5225 Octapole Moments (Debye-Ang^2) XXX 0.1169 XXY 0.0000 XYY 0.1567 YYY 0.0000 XXZ -1.9996 XYZ 0.0000 YYZ -1.3055 XZZ 0.0319 YZZ 0.0000 ZZZ -3.9741 Hexadecapole Moments (Debye-Ang^3) XXXX -6.4959 XXXY 0.0000 XXYY -2.1080 XYYY 0.0000 YYYY -4.3979 XXXZ -0.0541 XXYZ 0.0000 XYYZ -0.1040 YYYZ 0.0000 XXZZ -2.1458 XYZZ 0.0000 YYZZ -2.0533 XZZZ -0.2359 YZZZ 0.0000 ZZZZ -7.6159 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1734571 1.4639580 -1.6374151 2 -0.0000000 0.0000000 0.0000000 3 -2.7857653 1.2696443 1.5161209 Gradient of SCF Energy 1 2 3 1 0.0738459 -0.0703821 -0.0034638 2 -0.0000000 -0.0000000 0.0000000 3 0.0670408 -0.0628477 -0.0041931 Max gradient component = 7.385E-02 RMS gradient = 4.580E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.073411 -1.61e+05 2 -0.052441 -1.15e+05 3 -0.049556 -1.08e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.002695 1.691 2 0.001375 0.863 3 0.001228 0.771 Atomic displacements (a.u.): 0.013433 0.000000 0.019909 -0.162684 -0.000000 -0.234811 -0.050500 -0.000000 -0.081162 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -6.8 11.0 0.002695 -0.343 3.861158e-01 2 -8.3 7.6 0.001375 -0.842 1.714744e-01 3 -8.3 7.5 0.001228 -0.863 1.640822e-01 ---------------------------------------------------------------------- Total 0.005298 -0.757 1.086372e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #5 (t = 80.000 a.u.) -------------------------------------- E(Total) = -75.56373161 V(Electronic) = -75.56903188 V(One-Electron) = -121.24621075 V(Coulomb) = 46.11050601 V(Alpha Exchange) = -4.44067685 V(Beta Exchange) = -4.44067685 V(Nuc-Nuc) = 8.44802658 V(Nuc-Elec) = -196.43690350 T(Electronic) = 75.19069275 T(Nuclear) = 0.00530027 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.014577 0.000000 0.543379 2 H -1.644927 0.000000 -0.821795 3 H 1.413576 0.000000 -0.657254 ---------------------------------------------------- Nuclear Repulsion Energy = 8.3887935446 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0146 0.0000 0.5434 5.7232e-05 6.7790e-20 1.5344e-04 2 H -1.6449 -0.0000 -0.8218 -3.6138e-04 -3.3252e-19 -1.4899e-03 3 H 1.4136 -0.0000 -0.6573 -5.4693e-04 -2.6622e-18 -9.4531e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.148873 H ( 3) 1.843562 3.062926 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.22E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3461735213 1.96E-01 2 -75.5238046292 4.37E-02 3 -75.5584198747 2.48E-02 4 -75.5658053874 3.03E-03 5 -75.5661239714 6.44E-04 6 -75.5661367947 5.51E-05 7 -75.5661369495 1.36E-05 8 -75.5661369606 1.65E-06 9 -75.5661369607 3.94E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5661369607 Total energy in the final basis set = -75.5661369607 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.452 -1.296 -0.633 -0.530 -0.480 -- Virtual -- 0.222 0.328 1.124 1.251 1.777 1.895 2.007 3.049 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.663249 2 H 0.300820 3 H 0.362430 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0152 Y 0.0000 Z -2.4798 Tot 2.4798 Quadrupole Moments (Debye-Ang) XX -4.2472 XY 0.0000 YY -7.0238 XZ 0.1768 YZ 0.0000 ZZ -6.4916 Octapole Moments (Debye-Ang^2) XXX 0.1432 XXY 0.0000 XYY 0.1711 YYY 0.0000 XXZ -2.0050 XYZ 0.0000 YYZ -1.2907 XZZ 0.0352 YZZ 0.0000 ZZZ -3.9415 Hexadecapole Moments (Debye-Ang^3) XXXX -6.6435 XXXY 0.0000 XXYY -2.1320 XYYY 0.0000 YYYY -4.4189 XXXZ -0.0698 XXYZ 0.0000 XYYZ -0.1159 YYYZ 0.0000 XXZZ -2.1606 XYZZ 0.0000 YYZZ -2.0764 XZZZ -0.2621 YZZZ 0.0000 ZZZZ -7.7092 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1747365 1.4180302 -1.5927667 2 0.0000000 0.0000000 -0.0000000 3 -2.8118942 1.2735767 1.5383176 Gradient of SCF Energy 1 2 3 1 0.0753386 -0.0718928 -0.0034458 2 0.0000000 0.0000000 -0.0000000 3 0.0738630 -0.0672281 -0.0066349 Max gradient component = 7.534E-02 RMS gradient = 4.816E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.064382 -1.41e+05 2 -0.020416 -4.47e+04 3 -0.016889 -3.69e+04 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.002073 1.301 2 0.000208 0.131 3 0.000143 0.089 Atomic displacements (a.u.): 0.014577 0.000000 0.022978 -0.169912 -0.000000 -0.264609 -0.061439 -0.000000 -0.100068 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -8.2 11.0 0.002073 -0.494 3.256223e-01 2 -9.0 7.6 0.000208 -0.976 1.374106e-01 3 -9.0 7.5 0.000143 -0.984 1.333701e-01 ---------------------------------------------------------------------- Total 0.002424 -0.889 5.967503e-03 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #6 (t = 100.000 a.u.) -------------------------------------- E(Total) = -75.56370647 V(Electronic) = -75.56613696 V(One-Electron) = -121.12551881 V(Coulomb) = 46.04386150 V(Alpha Exchange) = -4.43663660 V(Beta Exchange) = -4.43663660 V(Nuc-Nuc) = 8.38879354 V(Nuc-Elec) = -196.29693821 T(Electronic) = 75.17141940 T(Nuclear) = 0.00243049 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.014688 0.000000 0.545435 2 H -1.636501 0.000000 -0.836956 3 H 1.403388 0.000000 -0.674716 ---------------------------------------------------- Nuclear Repulsion Energy = 8.3710692998 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0147 0.0000 0.5454 5.5542e-06 5.5220e-20 1.0278e-04 2 H -1.6365 -0.0000 -0.8370 4.2127e-04 -3.7490e-19 -7.5803e-04 3 H 1.4034 -0.0000 -0.6747 -5.0942e-04 -2.4204e-18 -8.7308e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.153470 H ( 3) 1.848582 3.044215 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.23E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3425804425 1.96E-01 2 -75.5225381457 4.38E-02 3 -75.5575141472 2.50E-02 4 -75.5650259402 3.06E-03 5 -75.5653480210 6.50E-04 6 -75.5653611779 5.73E-05 7 -75.5653613498 1.47E-05 8 -75.5653613635 1.92E-06 9 -75.5653613637 4.84E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5653613637 Total energy in the final basis set = -75.5653613637 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.454 -1.296 -0.631 -0.532 -0.481 -- Virtual -- 0.222 0.327 1.121 1.251 1.777 1.898 2.004 3.048 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.659142 2 H 0.298148 3 H 0.360994 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0174 Y 0.0000 Z -2.4944 Tot 2.4945 Quadrupole Moments (Debye-Ang) XX -4.3056 XY 0.0000 YY -7.0297 XZ 0.1732 YZ 0.0000 ZZ -6.4648 Octapole Moments (Debye-Ang^2) XXX 0.1543 XXY 0.0000 XYY 0.1719 YYY 0.0000 XXZ -1.9993 XYZ 0.0000 YYZ -1.2839 XZZ 0.0357 YZZ 0.0000 ZZZ -3.9289 Hexadecapole Moments (Debye-Ang^3) XXXX -6.7078 XXXY 0.0000 XXYY -2.1346 XYYY 0.0000 YYYY -4.4260 XXXZ -0.0778 XXYZ 0.0000 XYYZ -0.1176 YYYZ 0.0000 XXZZ -2.1623 XYZZ 0.0000 YYZZ -2.0885 XZZZ -0.2657 YZZZ 0.0000 ZZZZ -7.7581 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1642524 1.3875088 -1.5517612 2 0.0000000 0.0000000 -0.0000000 3 -2.8512761 1.2911578 1.5601183 Gradient of SCF Energy 1 2 3 1 0.0736172 -0.0701161 -0.0035010 2 -0.0000000 -0.0000000 0.0000000 3 0.0785299 -0.0691649 -0.0093650 Max gradient component = 7.853E-02 RMS gradient = 4.875E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.053622 -1.17e+05 2 0.012635 2.76e+04 3 0.015852 3.47e+04 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.001438 0.902 2 0.000080 0.050 3 0.000126 0.079 Atomic displacements (a.u.): 0.014688 0.000000 0.025034 -0.161486 -0.000000 -0.279770 -0.071627 -0.000000 -0.117530 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -9.4 11.0 0.001438 -0.649 2.744024e-01 2 -9.1 7.6 0.000080 -0.991 1.340120e-01 3 -9.0 7.5 0.000126 -0.986 1.330630e-01 ---------------------------------------------------------------------- Total 0.001643 -0.925 4.893153e-03 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #7 (t = 120.000 a.u.) -------------------------------------- E(Total) = -75.56370421 V(Electronic) = -75.56536136 V(One-Electron) = -121.08516568 V(Coulomb) = 46.01899744 V(Alpha Exchange) = -4.43513121 V(Beta Exchange) = -4.43513121 V(Nuc-Nuc) = 8.37106930 V(Nuc-Elec) = -196.25062606 T(Electronic) = 75.16546038 T(Nuclear) = 0.00165715 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.013789 0.000000 0.546413 2 H -1.612810 0.000000 -0.837058 3 H 1.393962 0.000000 -0.690139 ---------------------------------------------------- Nuclear Repulsion Energy = 8.3957238031 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0138 0.0000 0.5464 -4.4943e-05 7.6943e-20 4.8909e-05 2 H -1.6128 -0.0000 -0.8371 1.1846e-03 -1.1624e-19 -5.0787e-06 3 H 1.3940 -0.0000 -0.6901 -4.7131e-04 -3.0238e-18 -7.7113e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.135372 H ( 3) 1.853088 3.010359 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.23E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3494791790 1.97E-01 2 -75.5240651986 4.37E-02 3 -75.5589758973 2.49E-02 4 -75.5664191096 3.01E-03 5 -75.5667303688 6.44E-04 6 -75.5667432499 5.78E-05 7 -75.5667434276 1.54E-05 8 -75.5667434432 2.12E-06 9 -75.5667434435 5.18E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5667434435 Total energy in the final basis set = -75.5667434435 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.454 -1.298 -0.631 -0.535 -0.482 -- Virtual -- 0.224 0.326 1.120 1.254 1.776 1.901 2.002 3.052 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.659842 2 H 0.300579 3 H 0.359263 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0139 Y 0.0000 Z -2.5106 Tot 2.5106 Quadrupole Moments (Debye-Ang) XX -4.3609 XY 0.0000 YY -7.0241 XZ 0.1573 YZ 0.0000 ZZ -6.4429 Octapole Moments (Debye-Ang^2) XXX 0.1472 XXY 0.0000 XYY 0.1590 YYY 0.0000 XXZ -1.9837 XYZ 0.0000 YYZ -1.2857 XZZ 0.0335 YZZ 0.0000 ZZZ -3.9374 Hexadecapole Moments (Debye-Ang^3) XXXX -6.6855 XXXY 0.0000 XXYY -2.1156 XYYY 0.0000 YYYY -4.4189 XXXZ -0.0757 XXYZ 0.0000 XYYZ -0.1088 YYYZ 0.0000 XXZZ -2.1506 XYZZ 0.0000 YYZZ -2.0888 XZZZ -0.2463 YZZZ 0.0000 ZZZZ -7.7583 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1437683 1.3712297 -1.5149980 2 -0.0000000 -0.0000000 0.0000000 3 -2.9043432 1.3224778 1.5818655 Gradient of SCF Energy 1 2 3 1 0.0690807 -0.0652222 -0.0038585 2 0.0000000 0.0000000 -0.0000000 3 0.0809059 -0.0687342 -0.0121717 Max gradient component = 8.091E-02 RMS gradient = 4.768E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.041197 -9.01e+04 2 0.045352 9.92e+04 3 0.047313 1.04e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000849 0.533 2 0.001028 0.645 3 0.001119 0.702 Atomic displacements (a.u.): 0.013789 0.000000 0.026012 -0.137795 -0.000000 -0.279872 -0.081053 -0.000000 -0.132953 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -10.3 11.0 0.000849 -0.793 2.351164e-01 2 -8.5 7.6 0.001028 -0.882 1.602706e-01 3 -8.3 7.5 0.001119 -0.875 1.624070e-01 ---------------------------------------------------------------------- Total 0.002996 -0.862 6.119863e-03 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #8 (t = 140.000 a.u.) -------------------------------------- E(Total) = -75.56372309 V(Electronic) = -75.56674344 V(One-Electron) = -121.12697034 V(Coulomb) = 46.03696013 V(Alpha Exchange) = -4.43622851 V(Beta Exchange) = -4.43622851 V(Nuc-Nuc) = 8.39572380 V(Nuc-Elec) = -196.30013598 T(Electronic) = 75.17316563 T(Nuclear) = 0.00302035 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.011943 0.000000 0.546281 2 H -1.574917 0.000000 -0.822194 3 H 1.385376 0.000000 -0.702911 ---------------------------------------------------- Nuclear Repulsion Energy = 8.4644077147 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0119 0.0000 0.5463 -9.2328e-05 1.8004e-20 -6.5883e-06 2 H -1.5749 -0.0000 -0.8222 1.8946e-03 -5.4152e-19 7.4319e-04 3 H 1.3854 -0.0000 -0.7029 -4.2930e-04 -1.6631e-18 -6.3863e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.095435 H ( 3) 1.856556 2.962695 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.22E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3671898286 2.01E-01 2 -75.5279949412 4.36E-02 3 -75.5624797935 2.45E-02 4 -75.5696768466 2.89E-03 5 -75.5699652886 6.26E-04 6 -75.5699773473 5.66E-05 7 -75.5699775184 1.56E-05 8 -75.5699775349 2.15E-06 9 -75.5699775352 4.84E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5699775352 Total energy in the final basis set = -75.5699775352 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.453 -1.301 -0.633 -0.539 -0.482 -- Virtual -- 0.229 0.328 1.121 1.260 1.776 1.903 2.000 3.061 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.665103 2 H 0.307865 3 H 0.357238 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X 0.0053 Y 0.0000 Z -2.5275 Tot 2.5275 Quadrupole Moments (Debye-Ang) XX -4.4111 XY 0.0000 YY -7.0067 XZ 0.1301 YZ 0.0000 ZZ -6.4266 Octapole Moments (Debye-Ang^2) XXX 0.1219 XXY 0.0000 XYY 0.1337 YYY 0.0000 XXZ -1.9591 XYZ 0.0000 YYZ -1.2960 XZZ 0.0290 YZZ 0.0000 ZZZ -3.9659 Hexadecapole Moments (Debye-Ang^3) XXXX -6.5810 XXXY 0.0000 XXYY -2.0767 XYYY 0.0000 YYYY -4.3974 XXXZ -0.0632 XXYZ 0.0000 XYYZ -0.0902 YYYZ 0.0000 XXZZ -2.1263 XYZZ 0.0000 YYZZ -2.0770 XZZZ -0.2060 YZZZ 0.0000 ZZZZ -7.7101 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.1140917 1.3697394 -1.4838311 2 0.0000000 0.0000000 -0.0000000 3 -2.9726971 1.3689727 1.6037243 Gradient of SCF Energy 1 2 3 1 0.0614356 -0.0567381 -0.0046974 2 -0.0000000 -0.0000000 0.0000000 3 0.0803368 -0.0654833 -0.0148535 Max gradient component = 8.034E-02 RMS gradient = 4.469E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.027226 -5.96e+04 2 0.076200 1.67e+05 3 0.076160 1.67e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000371 0.233 2 0.002903 1.822 3 0.002900 1.820 Atomic displacements (a.u.): 0.011943 0.000000 0.025880 -0.099902 -0.000000 -0.265008 -0.089639 -0.000000 -0.145725 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -11.0 11.0 0.000371 -0.910 2.083047e-01 2 -7.3 7.6 0.002903 -0.666 2.245443e-01 3 -7.1 7.5 0.002900 -0.677 2.296191e-01 ---------------------------------------------------------------------- Total 0.006174 -0.716 1.074012e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #9 (t = 160.000 a.u.) -------------------------------------- E(Total) = -75.56376695 V(Electronic) = -75.56997754 V(One-Electron) = -121.25326523 V(Coulomb) = 46.09892864 V(Alpha Exchange) = -4.44002433 V(Beta Exchange) = -4.44002433 V(Nuc-Nuc) = 8.46440771 V(Nuc-Elec) = -196.44909057 T(Electronic) = 75.19582535 T(Nuclear) = 0.00621058 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.009254 0.000000 0.545047 2 H -1.524672 0.000000 -0.793073 3 H 1.377812 0.000000 -0.712450 ---------------------------------------------------- Nuclear Repulsion Energy = 8.5789320782 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0093 0.0000 0.5450 -1.3447e-04 4.3026e-20 -6.1695e-05 2 H -1.5247 -0.0000 -0.7931 2.5123e-03 2.3719e-20 1.4561e-03 3 H 1.3778 -0.0000 -0.7124 -3.7816e-04 -2.6254e-18 -4.7692e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 2.035557 H ( 3) 1.858562 2.903604 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.20E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.3958809111 2.07E-01 2 -75.5334534072 4.34E-02 3 -75.5672786667 2.38E-02 4 -75.5740975073 2.72E-03 5 -75.5743556221 5.99E-04 6 -75.5743664793 5.42E-05 7 -75.5743666343 1.51E-05 8 -75.5743666503 2.01E-06 9 -75.5743666505 3.85E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5743666505 Total energy in the final basis set = -75.5743666505 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.451 -1.307 -0.637 -0.543 -0.483 -- Virtual -- 0.236 0.332 1.125 1.271 1.776 1.903 1.999 3.075 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.674190 2 H 0.319252 3 H 0.354939 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0065 Y 0.0000 Z -2.5434 Tot 2.5434 Quadrupole Moments (Debye-Ang) XX -4.4541 XY 0.0000 YY -6.9773 XZ 0.0925 YZ 0.0000 ZZ -6.4162 Octapole Moments (Debye-Ang^2) XXX 0.0813 XXY 0.0000 XYY 0.0978 YYY 0.0000 XXZ -1.9268 XYZ 0.0000 YYZ -1.3137 XZZ 0.0227 YZZ 0.0000 ZZZ -4.0112 Hexadecapole Moments (Debye-Ang^3) XXXX -6.4063 XXXY 0.0000 XXYY -2.0214 XYYY 0.0000 YYYY -4.3618 XXXZ -0.0424 XXYZ 0.0000 XYYZ -0.0641 YYYZ 0.0000 XXZZ -2.0912 XYZZ 0.0000 YYZZ -2.0544 XZZZ -0.1494 YZZZ 0.0000 ZZZZ -7.6192 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.0753912 1.3850582 -1.4604494 2 0.0000000 0.0000000 -0.0000000 3 -3.0585558 1.4330446 1.6255112 Gradient of SCF Energy 1 2 3 1 0.0496415 -0.0435244 -0.0061170 2 0.0000000 -0.0000000 -0.0000000 3 0.0755865 -0.0583560 -0.0172305 Max gradient component = 7.559E-02 RMS gradient = 3.917E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 -0.011944 -2.61e+04 2 0.103205 2.26e+05 3 0.100760 2.20e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000071 0.045 2 0.005326 3.342 3 0.005076 3.185 Atomic displacements (a.u.): 0.009254 0.000000 0.024646 -0.049657 -0.000000 -0.235887 -0.097203 -0.000000 -0.155264 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -11.4 11.0 0.000071 -0.983 1.936129e-01 2 -5.5 7.6 0.005326 -0.387 3.358987e-01 3 -5.3 7.5 0.005076 -0.435 3.420370e-01 ---------------------------------------------------------------------- Total 0.010473 -0.519 2.224415e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #10 (t = 180.000 a.u.) -------------------------------------- E(Total) = -75.56384347 V(Electronic) = -75.57436665 V(One-Electron) = -121.46572348 V(Coulomb) = 46.20563088 V(Alpha Exchange) = -4.44660306 V(Beta Exchange) = -4.44660306 V(Nuc-Nuc) = 8.57893208 V(Nuc-Elec) = -196.70116702 T(Electronic) = 75.23544354 T(Nuclear) = 0.01052318 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.005883 0.000000 0.542776 2 H -1.464950 0.000000 -0.751246 3 H 1.371581 0.000000 -0.718237 ---------------------------------------------------- Nuclear Repulsion Energy = 8.7399106844 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0059 0.0000 0.5428 -1.6852e-04 -2.9210e-20 -1.1354e-04 2 H -1.4649 -0.0000 -0.7512 2.9861e-03 6.8769e-19 2.0913e-03 3 H 1.3716 -0.0000 -0.7182 -3.1157e-04 -2.1430e-18 -2.8935e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.959041 H ( 3) 1.858839 2.836722 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.16E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.4350155358 2.16E-01 2 -75.5390228641 4.33E-02 3 -75.5721249581 2.31E-02 4 -75.5784998371 2.53E-03 5 -75.5787259594 5.66E-04 6 -75.5787355052 5.17E-05 7 -75.5787356418 1.42E-05 8 -75.5787356559 1.73E-06 9 -75.5787356561 2.41E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5787356561 Total energy in the final basis set = -75.5787356561 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.447 -1.315 -0.645 -0.547 -0.483 -- Virtual -- 0.245 0.338 1.132 1.288 1.777 1.901 1.998 3.091 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.685663 2 H 0.333238 3 H 0.352425 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0184 Y 0.0000 Z -2.5555 Tot 2.5556 Quadrupole Moments (Debye-Ang) XX -4.4873 XY 0.0000 YY -6.9365 XZ 0.0463 YZ 0.0000 ZZ -6.4115 Octapole Moments (Debye-Ang^2) XXX 0.0311 XXY 0.0000 XYY 0.0544 YYY 0.0000 XXZ -1.8882 XYZ 0.0000 YYZ -1.3370 XZZ 0.0160 YZZ 0.0000 ZZZ -4.0680 Hexadecapole Moments (Debye-Ang^3) XXXX -6.1806 XXXY 0.0000 XXYY -1.9545 XYYY 0.0000 YYYY -4.3137 XXXZ -0.0172 XXYZ 0.0000 XYYZ -0.0337 YYYZ 0.0000 XXZZ -2.0482 XYZZ 0.0000 YYZZ -2.0232 XZZZ -0.0831 YZZZ 0.0000 ZZZZ -7.4959 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.0280222 1.4198403 -1.4478626 2 0.0000000 -0.0000000 0.0000000 3 -3.1633559 1.5168588 1.6464971 Gradient of SCF Energy 1 2 3 1 0.0318321 -0.0237274 -0.0081047 2 -0.0000000 0.0000000 0.0000000 3 0.0647397 -0.0455975 -0.0191422 Max gradient component = 6.474E-02 RMS gradient = 3.033E-02 Gradient time: CPU 0.01 s wall 0.03 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.004217 9.23e+03 2 0.123669 2.71e+05 3 0.118830 2.60e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000009 0.006 2 0.007647 4.799 3 0.007060 4.430 Atomic displacements (a.u.): 0.005883 0.000000 0.022375 0.010065 -0.000000 -0.194060 -0.103434 -0.000000 -0.161051 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -11.5 11.0 0.000009 -0.998 1.907138e-01 2 -3.2 7.6 0.007647 -0.120 4.746253e-01 3 -3.0 7.5 0.007060 -0.215 4.777843e-01 ---------------------------------------------------------------------- Total 0.014716 -0.324 4.324789e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #11 (t = 200.000 a.u.) -------------------------------------- E(Total) = -75.56395792 V(Electronic) = -75.57873566 V(One-Electron) = -121.76280667 V(Coulomb) = 46.35606041 V(Alpha Exchange) = -4.45595004 V(Beta Exchange) = -4.45595004 V(Nuc-Nuc) = 8.73991068 V(Nuc-Elec) = -197.05701000 T(Electronic) = 75.29420334 T(Nuclear) = 0.01477773 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.002076 0.000000 0.539617 2 H -1.400061 0.000000 -0.699491 3 H 1.367114 0.000000 -0.719856 ---------------------------------------------------- Nuclear Repulsion Energy = 8.9440115828 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0021 0.0000 0.5396 -1.9036e-04 5.0336e-20 -1.5795e-04 2 H -1.4001 -0.0000 -0.6995 3.2444e-03 -3.0456e-19 2.5877e-03 3 H 1.3671 -0.0000 -0.7199 -2.2334e-04 -2.4132e-18 -8.0959e-05 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.871197 H ( 3) 1.857310 2.767250 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.12E-01 Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -75.4824694930 2.27E-01 2 -75.5427732071 4.34E-02 3 -75.5752704344 2.23E-02 4 -75.5812105901 2.36E-03 5 -75.5814089287 5.32E-04 6 -75.5814173700 5.01E-05 7 -75.5814174941 1.31E-05 8 -75.5814175058 1.48E-06 9 -75.5814175059 1.24E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5814175059 Total energy in the final basis set = -75.5814175059 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.442 -1.325 -0.656 -0.551 -0.484 -- Virtual -- 0.253 0.347 1.140 1.315 1.777 1.895 1.997 3.108 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.697266 2 H 0.347417 3 H 0.349849 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0262 Y 0.0000 Z -2.5607 Tot 2.5608 Quadrupole Moments (Debye-Ang) XX -4.5083 XY 0.0000 YY -6.8863 XZ -0.0059 YZ 0.0000 ZZ -6.4123 Octapole Moments (Debye-Ang^2) XXX -0.0203 XXY 0.0000 XYY 0.0081 YYY 0.0000 XXZ -1.8456 XYZ 0.0000 YYZ -1.3627 XZZ 0.0102 YZZ 0.0000 ZZZ -4.1288 Hexadecapole Moments (Debye-Ang^3) XXXX -5.9284 XXXY 0.0000 XXYY -1.8827 XYYY 0.0000 YYYY -4.2565 XXXZ 0.0077 XXYZ 0.0000 XYYZ -0.0027 YYYZ 0.0000 XXZZ -2.0012 XYZZ 0.0000 YYZZ -1.9869 XZZZ -0.0152 YZZZ 0.0000 ZZZZ -7.3550 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.0259634 1.4754480 -1.4494847 2 -0.0000000 -0.0000000 0.0000000 3 -3.2848599 1.6196091 1.6652508 Gradient of SCF Energy 1 2 3 1 0.0054860 0.0050127 -0.0104986 2 0.0000000 -0.0000000 -0.0000000 3 0.0453369 -0.0248983 -0.0204385 Max gradient component = 4.534E-02 RMS gradient = 1.903E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.020532 4.49e+04 2 0.133924 2.93e+05 3 0.127103 2.78e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000211 0.132 2 0.008968 5.627 3 0.008078 5.069 Atomic displacements (a.u.): 0.002076 0.000000 0.019216 0.074954 -0.000000 -0.142305 -0.107901 -0.000000 -0.162670 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -11.3 11.0 0.000211 -0.949 1.997800e-01 2 -0.5 7.6 0.008968 0.033 5.615749e-01 3 -0.5 7.5 0.008078 -0.101 5.614242e-01 ---------------------------------------------------------------------- Total 0.017256 -0.207 6.298699e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #12 (t = 220.000 a.u.) -------------------------------------- E(Total) = -75.56409413 V(Electronic) = -75.58141751 V(One-Electron) = -122.13491266 V(Coulomb) = 46.54505538 V(Alpha Exchange) = -4.46778590 V(Beta Exchange) = -4.46778590 V(Nuc-Nuc) = 8.94401158 V(Nuc-Elec) = -197.50806800 T(Electronic) = 75.37315533 T(Nuclear) = 0.01732338 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.001806 0.000000 0.535836 2 H -1.336264 0.000000 -0.642315 3 H 1.364933 0.000000 -0.717025 ---------------------------------------------------- Nuclear Repulsion Energy = 9.1789415999 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0018 0.0000 0.5358 -1.9412e-04 -3.4899e-21 -1.8905e-04 2 H -1.3363 -0.0000 -0.6423 3.1898e-03 2.8579e-19 2.8588e-03 3 H 1.3649 -0.0000 -0.7170 -1.0905e-04 -2.1493e-18 1.4154e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.780118 H ( 3) 1.854087 2.702230 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.06E-01 Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 5.09E-02 2 -75.5708219647 4.96E-02 3 -75.5775207209 2.54E-02 4 -75.5803810331 5.63E-03 5 -75.5806086403 5.06E-04 6 -75.5806159412 9.19E-05 7 -75.5806162990 1.56E-05 8 -75.5806163077 2.53E-06 9 -75.5806163080 6.55E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5806163080 Total energy in the final basis set = -75.5806163080 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.436 -1.338 -0.669 -0.554 -0.484 -- Virtual -- 0.260 0.357 1.149 1.352 1.778 1.886 1.999 3.123 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.706363 2 H 0.358827 3 H 0.347536 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0271 Y 0.0000 Z -2.5566 Tot 2.5568 Quadrupole Moments (Debye-Ang) XX -4.5144 XY 0.0000 YY -6.8312 XZ -0.0592 YZ 0.0000 ZZ -6.4179 Octapole Moments (Debye-Ang^2) XXX -0.0637 XXY 0.0000 XYY -0.0358 YYY 0.0000 XXZ -1.8031 XYZ 0.0000 YYZ -1.3877 XZZ 0.0061 YZZ 0.0000 ZZZ -4.1863 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6780 XXXY 0.0000 XXYY -1.8135 XYYY 0.0000 YYYY -4.1960 XXXZ 0.0279 XXYZ 0.0000 XYYZ 0.0249 YYYZ 0.0000 XXZZ -1.9549 XYZZ 0.0000 YYZZ -1.9495 XZZZ 0.0463 YZZZ 0.0000 ZZZZ -7.2131 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.0811899 1.5491142 -1.4679243 2 0.0000000 -0.0000000 -0.0000000 3 -3.4126391 1.7330406 1.6795985 Gradient of SCF Energy 1 2 3 1 -0.0313617 0.0443216 -0.0129599 2 0.0000000 0.0000000 -0.0000000 3 0.0154882 0.0054836 -0.0209717 Max gradient component = 4.432E-02 RMS gradient = 2.062E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.035933 7.86e+04 2 0.129409 2.83e+05 3 0.121315 2.65e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.000646 0.405 2 0.008373 5.254 3 0.007359 4.618 Atomic displacements (a.u.): -0.001806 0.000000 0.015435 0.138751 -0.000000 -0.085129 -0.110082 -0.000000 -0.159839 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -10.7 11.0 0.000646 -0.842 2.214332e-01 2 2.2 7.6 0.008373 -0.036 5.186023e-01 3 2.0 7.5 0.007359 -0.181 5.233831e-01 ---------------------------------------------------------------------- Total 0.016378 -0.248 6.010309e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #13 (t = 240.000 a.u.) -------------------------------------- E(Total) = -75.56417638 V(Electronic) = -75.58061631 V(One-Electron) = -122.55627482 V(Coulomb) = 46.75930852 V(Alpha Exchange) = -4.48129580 V(Beta Exchange) = -4.48129580 V(Nuc-Nuc) = 9.17894160 V(Nuc-Elec) = -198.02569366 T(Electronic) = 75.46941884 T(Nuclear) = 0.01643993 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.005259 0.000000 0.531843 2 H -1.282118 0.000000 -0.586334 3 H 1.365574 0.000000 -0.709628 ---------------------------------------------------- Nuclear Repulsion Energy = 9.4163933480 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0053 0.0000 0.5318 -1.7261e-04 -8.6633e-21 -1.9967e-04 2 H -1.2821 -0.0000 -0.5863 2.7073e-03 -1.3673e-19 2.7991e-03 3 H 1.3656 -0.0000 -0.7096 3.2036e-05 -1.6447e-18 3.6985e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.697259 H ( 3) 1.849441 2.650561 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 1.00E-01 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 1.62E-02 2 -75.5756190349 3.39E-03 3 -75.5756457725 3.67E-04 4 -75.5756462662 3.34E-05 5 -75.5756462793 6.95E-06 6 -75.5756462805 1.05E-06 7 -75.5756462806 1.37E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.02 s wall 0.03 s SCF energy in the final basis set = -75.5756462806 Total energy in the final basis set = -75.5756462806 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.430 -1.351 -0.682 -0.556 -0.485 -- Virtual -- 0.265 0.367 1.158 1.393 1.779 1.874 2.003 3.134 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.711321 2 H 0.365296 3 H 0.346025 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0209 Y 0.0000 Z -2.5435 Tot 2.5436 Quadrupole Moments (Debye-Ang) XX -4.5030 XY 0.0000 YY -6.7784 XZ -0.1070 YZ 0.0000 ZZ -6.4279 Octapole Moments (Debye-Ang^2) XXX -0.0918 XXY 0.0000 XYY -0.0715 YYY 0.0000 XXZ -1.7661 XYZ 0.0000 YYZ -1.4086 XZZ 0.0038 YZZ 0.0000 ZZZ -4.2341 Hexadecapole Moments (Debye-Ang^3) XXXX -5.4572 XXXY 0.0000 XXYY -1.7551 XYYY 0.0000 YYYY -4.1405 XXXZ 0.0406 XXYZ 0.0000 XYYZ 0.0459 YYYZ 0.0000 XXZZ -1.9145 XYZZ 0.0000 YYZZ -1.9157 XZZZ 0.0945 YZZZ 0.0000 ZZZZ -7.0866 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.1294053 1.6324469 -1.5030415 2 0.0000000 -0.0000000 0.0000000 3 -3.5242275 1.8374865 1.6867410 Gradient of SCF Energy 1 2 3 1 -0.0766103 0.0916094 -0.0149991 2 0.0000000 -0.0000000 0.0000000 3 -0.0229360 0.0435308 -0.0205947 Max gradient component = 9.161E-02 RMS gradient = 4.388E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.049196 1.08e+05 2 0.105812 2.31e+05 3 0.097272 2.13e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.001210 0.759 2 0.005598 3.513 3 0.004731 2.969 Atomic displacements (a.u.): -0.005259 0.000000 0.011442 0.192897 -0.000000 -0.029148 -0.109441 -0.000000 -0.152442 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -9.8 11.0 0.001210 -0.705 2.560747e-01 2 4.7 7.6 0.005598 -0.355 3.869523e-01 3 4.3 7.5 0.004731 -0.474 4.027548e-01 ---------------------------------------------------------------------- Total 0.011539 -0.470 3.990844e-02 Time for this dynamics step: 0.0 s (CPU) 0.1 s (wall) TIME STEP #14 (t = 260.000 a.u.) -------------------------------------- E(Total) = -75.56406129 V(Electronic) = -75.57564628 V(One-Electron) = -122.97494215 V(Coulomb) = 46.97251063 V(Alpha Exchange) = -4.49480405 V(Beta Exchange) = -4.49480405 V(Nuc-Nuc) = 9.41639335 V(Nuc-Elec) = -198.54664158 T(Electronic) = 75.57169943 T(Nuclear) = 0.01158499 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.007660 0.000000 0.528164 2 H -1.247917 0.000000 -0.539830 3 H 1.369480 0.000000 -0.697747 ---------------------------------------------------- Nuclear Repulsion Energy = 9.6082041683 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0077 0.0000 0.5282 -1.2006e-04 -2.6119e-20 -1.8394e-04 2 H -1.2479 -0.0000 -0.5398 1.7100e-03 5.7445e-19 2.3252e-03 3 H 1.3695 -0.0000 -0.6977 1.9532e-04 -2.0788e-18 5.9405e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.636718 H ( 3) 1.843739 2.622156 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000006 hartrees Smallest overlap matrix eigenvalue = 9.57E-02 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 1.26E-02 2 -75.5688612339 2.57E-03 3 -75.5688834071 2.51E-04 4 -75.5688843773 3.87E-05 5 -75.5688844406 1.11E-05 6 -75.5688844436 3.67E-06 7 -75.5688844441 4.45E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.02 s wall 0.03 s SCF energy in the final basis set = -75.5688844441 Total energy in the final basis set = -75.5688844441 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.425 -1.361 -0.694 -0.556 -0.486 -- Virtual -- 0.268 0.374 1.167 1.425 1.779 1.864 2.009 3.140 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.713230 2 H 0.367258 3 H 0.345972 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0116 Y 0.0000 Z -2.5241 Tot 2.5241 Quadrupole Moments (Debye-Ang) XX -4.4724 XY 0.0000 YY -6.7376 XZ -0.1414 YZ 0.0000 ZZ -6.4434 Octapole Moments (Debye-Ang^2) XXX -0.1024 XXY 0.0000 XYY -0.0941 YYY 0.0000 XXZ -1.7412 XYZ 0.0000 YYZ -1.4235 XZZ 0.0025 YZZ 0.0000 ZZZ -4.2684 Hexadecapole Moments (Debye-Ang^3) XXXX -5.2898 XXXY 0.0000 XXYY -1.7146 XYYY 0.0000 YYYY -4.0990 XXXZ 0.0449 XXYZ 0.0000 XYYZ 0.0584 YYYZ 0.0000 XXZZ -1.8852 XYZZ 0.0000 YYZZ -1.8895 XZZZ 0.1240 YZZZ 0.0000 ZZZZ -6.9896 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.1637928 1.7143981 -1.5506053 2 -0.0000000 -0.0000000 0.0000000 3 -3.5875286 1.9039855 1.6835431 Gradient of SCF Energy 1 2 3 1 -0.1190041 0.1351201 -0.0161160 2 -0.0000000 0.0000000 -0.0000000 3 -0.0599953 0.0791521 -0.0191568 Max gradient component = 1.351E-01 RMS gradient = 6.905E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.059500 1.30e+05 2 0.062063 1.36e+05 3 0.053870 1.18e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.001770 1.111 2 0.001926 1.209 3 0.001451 0.911 Atomic displacements (a.u.): -0.007660 0.000000 0.007763 0.227098 -0.000000 0.017356 -0.105535 -0.000000 -0.140561 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -8.7 11.0 0.001770 -0.568 3.027720e-01 2 6.4 7.6 0.001926 -0.778 2.748230e-01 3 5.9 7.5 0.001451 -0.839 2.995328e-01 ---------------------------------------------------------------------- Total 0.005147 -0.764 2.492374e-02 Time for this dynamics step: 0.0 s (CPU) 0.1 s (wall) TIME STEP #15 (t = 280.000 a.u.) -------------------------------------- E(Total) = -75.56371342 V(Electronic) = -75.56888444 V(One-Electron) = -123.30972160 V(Coulomb) = 47.14400121 V(Alpha Exchange) = -4.50568411 V(Beta Exchange) = -4.50568411 V(Nuc-Nuc) = 9.60820417 V(Nuc-Elec) = -198.96683419 T(Electronic) = 75.65711259 T(Nuclear) = 0.00517102 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.008428 0.000000 0.525308 2 H -1.243135 0.000000 -0.510559 3 H 1.376896 0.000000 -0.681695 ---------------------------------------------------- Nuclear Repulsion Energy = 9.6986357142 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0084 0.0000 0.5253 -3.8426e-05 1.2227e-19 -1.4279e-04 2 H -1.2431 -0.0000 -0.5106 2.3908e-04 -1.8393e-18 1.4635e-03 3 H 1.3769 -0.0000 -0.6817 3.7077e-04 -2.0201e-18 8.0260e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.611683 H ( 3) 1.837384 2.625614 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 9.39E-02 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 9.59E-03 2 -75.5655450329 7.98E-03 3 -75.5656904025 3.74E-03 4 -75.5657401909 1.30E-04 5 -75.5657406529 7.43E-05 6 -75.5657407336 8.89E-06 7 -75.5657407381 1.28E-06 8 -75.5657407382 2.10E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5657407382 Total energy in the final basis set = -75.5657407382 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.422 -1.365 -0.701 -0.555 -0.485 -- Virtual -- 0.271 0.377 1.175 1.436 1.780 1.858 2.013 3.141 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.715597 2 H 0.367755 3 H 0.347842 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0058 Y 0.0000 Z -2.5022 Tot 2.5022 Quadrupole Moments (Debye-Ang) XX -4.4215 XY 0.0000 YY -6.7180 XZ -0.1557 YZ 0.0000 ZZ -6.4662 Octapole Moments (Debye-Ang^2) XXX -0.0979 XXY 0.0000 XYY -0.1008 YYY 0.0000 XXZ -1.7334 XYZ 0.0000 YYZ -1.4312 XZZ 0.0017 YZZ 0.0000 ZZZ -4.2873 Hexadecapole Moments (Debye-Ang^3) XXXX -5.1925 XXXY 0.0000 XXYY -1.6975 XYYY 0.0000 YYYY -4.0790 XXXZ 0.0415 XXYZ 0.0000 XYYZ 0.0613 YYYZ 0.0000 XXZZ -1.8722 XYZZ 0.0000 YYZZ -1.8738 XZZZ 0.1317 YZZZ 0.0000 ZZZZ -6.9314 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.1821927 1.7858536 -1.6036609 2 -0.0000000 0.0000000 0.0000000 3 -3.5735872 1.9061306 1.6674565 Gradient of SCF Energy 1 2 3 1 -0.1389664 0.1549847 -0.0160183 2 -0.0000000 0.0000000 0.0000000 3 -0.0793023 0.0958267 -0.0165244 Max gradient component = 1.550E-01 RMS gradient = 8.119E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.067091 1.47e+05 2 0.004071 8.91e+03 3 -0.003034 -6.64e+03 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.002251 1.412 2 0.000008 0.005 3 0.000005 0.003 Atomic displacements (a.u.): -0.008428 0.000000 0.004907 0.231880 -0.000000 0.046627 -0.098119 -0.000000 -0.124509 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -7.4 11.0 0.002251 -0.451 3.585497e-01 2 7.1 7.6 0.000008 -0.999 2.326212e-01 3 6.5 7.5 0.000005 -0.999 2.649005e-01 ---------------------------------------------------------------------- Total 0.002263 -0.896 2.209436e-02 Time for this dynamics step: 0.0 s (CPU) 0.1 s (wall) TIME STEP #16 (t = 300.000 a.u.) -------------------------------------- E(Total) = -75.56346962 V(Electronic) = -75.56574074 V(One-Electron) = -123.47183683 V(Coulomb) = 47.22959953 V(Alpha Exchange) = -4.51106958 V(Beta Exchange) = -4.51106958 V(Nuc-Nuc) = 9.69863571 V(Nuc-Elec) = -199.16886864 T(Electronic) = 75.69703181 T(Nuclear) = 0.00227112 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.007290 0.000000 0.523541 2 H -1.272098 0.000000 -0.502153 3 H 1.387799 0.000000 -0.662045 ---------------------------------------------------- Nuclear Repulsion Energy = 9.6576211971 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0073 0.0000 0.5235 5.6897e-05 2.2541e-19 -8.8390e-05 2 H -1.2721 -0.0000 -0.5022 -1.4481e-03 -3.0524e-18 4.2032e-04 3 H 1.3878 -0.0000 -0.6620 5.4515e-04 -2.4438e-18 9.8249e-04 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.628430 H ( 3) 1.830816 2.664698 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 9.55E-02 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 2.27E-02 2 -75.5685444619 2.11E-02 3 -75.5693943635 1.05E-02 4 -75.5696849431 2.04E-03 5 -75.5696982840 5.67E-04 6 -75.5696996432 1.66E-05 7 -75.5696996595 3.48E-06 8 -75.5696996597 1.32E-06 9 -75.5696996597 1.04E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5696996597 Total energy in the final basis set = -75.5696996597 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.422 -1.360 -0.703 -0.551 -0.484 -- Virtual -- 0.272 0.376 1.183 1.417 1.781 1.857 2.013 3.138 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.720718 2 H 0.369156 3 H 0.351562 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0082 Y 0.0000 Z -2.4800 Tot 2.4800 Quadrupole Moments (Debye-Ang) XX -4.3498 XY 0.0000 YY -6.7240 XZ -0.1467 YZ 0.0000 ZZ -6.4980 Octapole Moments (Debye-Ang^2) XXX -0.0845 XXY 0.0000 XYY -0.0906 YYY 0.0000 XXZ -1.7448 XYZ 0.0000 YYZ -1.4320 XZZ 0.0017 YZZ 0.0000 ZZZ -4.2898 Hexadecapole Moments (Debye-Ang^3) XXXX -5.1720 XXXY 0.0000 XXYY -1.7063 XYYY 0.0000 YYYY -4.0842 XXXZ 0.0328 XXYZ 0.0000 XYYZ 0.0549 YYYZ 0.0000 XXZZ -1.8785 XYZZ 0.0000 YYZZ -1.8696 XZZZ 0.1169 YZZZ 0.0000 ZZZZ -6.9149 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.1817055 1.8381585 -1.6564529 2 -0.0000000 -0.0000000 0.0000000 3 -3.4728203 1.8349975 1.6378228 Gradient of SCF Energy 1 2 3 1 -0.1234049 0.1381518 -0.0147470 2 0.0000000 0.0000000 -0.0000000 3 -0.0715557 0.0842304 -0.0126747 Max gradient component = 1.382E-01 RMS gradient = 7.219E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.073113 1.60e+05 2 -0.055229 -1.21e+05 3 -0.060442 -1.32e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.002673 1.677 2 0.001525 0.957 3 0.001827 1.146 Atomic displacements (a.u.): -0.007290 0.000000 0.003140 0.202917 -0.000000 0.055033 -0.087216 -0.000000 -0.104859 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -6.0 11.0 0.002673 -0.348 4.187696e-01 2 6.6 7.6 0.001525 -0.824 2.648762e-01 3 5.8 7.5 0.001827 -0.797 3.073098e-01 ---------------------------------------------------------------------- Total 0.006024 -0.723 3.408744e-02 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #17 (t = 320.000 a.u.) -------------------------------------- E(Total) = -75.56367406 V(Electronic) = -75.56969966 V(One-Electron) = -123.41448753 V(Coulomb) = 47.20607487 V(Alpha Exchange) = -4.50945410 V(Beta Exchange) = -4.50945410 V(Nuc-Nuc) = 9.65762120 V(Nuc-Elec) = -199.09010876 T(Electronic) = 75.67562123 T(Nuclear) = 0.00602560 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.004459 0.000000 0.522754 2 H -1.331140 0.000000 -0.512086 3 H 1.401912 0.000000 -0.639636 ---------------------------------------------------- Nuclear Repulsion Energy = 9.5047912442 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0045 0.0000 0.5228 1.4155e-04 1.5937e-19 -3.9307e-05 2 H -1.3311 -0.0000 -0.5121 -2.9521e-03 -3.3607e-18 -4.9664e-04 3 H 1.4019 -0.0000 -0.6396 7.0569e-04 -1.0875e-18 1.1205e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.682550 H ( 3) 1.824564 2.736027 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 9.99E-02 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 2.40E-02 2 -75.5768803980 1.93E-02 3 -75.5776108975 8.81E-03 4 -75.5778158550 5.56E-04 5 -75.5778176853 1.64E-04 6 -75.5778178451 9.05E-06 7 -75.5778178498 2.15E-06 8 -75.5778178499 4.09E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5778178499 Total energy in the final basis set = -75.5778178499 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.423 -1.349 -0.699 -0.546 -0.482 -- Virtual -- 0.270 0.372 1.191 1.375 1.782 1.860 2.013 3.131 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.726752 2 H 0.370281 3 H 0.356471 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0189 Y 0.0000 Z -2.4578 Tot 2.4578 Quadrupole Moments (Debye-Ang) XX -4.2577 XY 0.0000 YY -6.7529 XZ -0.1160 YZ 0.0000 ZZ -6.5380 Octapole Moments (Debye-Ang^2) XXX -0.0692 XXY 0.0000 XYY -0.0648 YYY 0.0000 XXZ -1.7743 XYZ 0.0000 YYZ -1.4264 XZZ 0.0039 YZZ 0.0000 ZZZ -4.2760 Hexadecapole Moments (Debye-Ang^3) XXXX -5.2232 XXXY 0.0000 XXYY -1.7408 XYYY 0.0000 YYYY -4.1124 XXXZ 0.0225 XXYZ 0.0000 XYYZ 0.0402 YYYZ 0.0000 XXZZ -1.9040 XYZZ 0.0000 YYZZ -1.8761 XZZZ 0.0823 YZZZ 0.0000 ZZZZ -6.9360 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.1545696 1.8617560 -1.7071863 2 -0.0000000 0.0000000 -0.0000000 3 -3.3012937 1.7050595 1.5962342 Gradient of SCF Energy 1 2 3 1 -0.0799938 0.0925964 -0.0126026 2 -0.0000000 0.0000000 0.0000000 3 -0.0450614 0.0528883 -0.0078269 Max gradient component = 9.260E-02 RMS gradient = 4.717E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.078444 1.72e+05 2 -0.102147 -2.23e+05 3 -0.104515 -2.29e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003077 1.931 2 0.005217 3.274 3 0.005462 3.427 Atomic displacements (a.u.): -0.004459 0.000000 0.002353 0.143875 -0.000000 0.045100 -0.073103 -0.000000 -0.082450 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -4.5 11.0 0.003077 -0.249 4.774736e-01 2 4.9 7.6 0.005217 -0.399 3.697225e-01 3 4.1 7.5 0.005462 -0.392 4.190581e-01 ---------------------------------------------------------------------- Total 0.013755 -0.368 7.397747e-02 Time for this dynamics step: 0.0 s (CPU) 0.1 s (wall) TIME STEP #18 (t = 340.000 a.u.) -------------------------------------- E(Total) = -75.56406234 V(Electronic) = -75.57781785 V(One-Electron) = -123.16700361 V(Coulomb) = 47.08796718 V(Alpha Exchange) = -4.50178633 V(Beta Exchange) = -4.50178633 V(Nuc-Nuc) = 9.50479124 V(Nuc-Elec) = -198.77067793 T(Electronic) = 75.60367433 T(Nuclear) = 0.01375551 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O -0.000531 0.000000 0.522586 2 H -1.410343 0.000000 -0.533534 3 H 1.418770 0.000000 -0.615522 ---------------------------------------------------- Nuclear Repulsion Energy = 9.2922397493 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O -0.0005 0.0000 0.5226 1.9642e-04 2.3149e-19 -8.3973e-06 2 H -1.4103 -0.0000 -0.5335 -3.9601e-03 -3.7357e-18 -1.0724e-03 3 H 1.4188 -0.0000 -0.6155 8.4288e-04 -1.8571e-18 1.2057e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.761522 H ( 3) 1.819260 2.830300 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000005 hartrees Smallest overlap matrix eigenvalue = 1.06E-01 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 1.76E-02 2 -75.5838027364 1.07E-02 3 -75.5841294315 3.91E-03 4 -75.5841990514 1.79E-04 5 -75.5842000320 9.00E-05 6 -75.5842002280 1.61E-05 7 -75.5842002448 2.15E-06 8 -75.5842002450 3.30E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5842002450 Total energy in the final basis set = -75.5842002450 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.426 -1.335 -0.691 -0.539 -0.480 -- Virtual -- 0.266 0.366 1.197 1.325 1.782 1.864 2.015 3.119 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.729877 2 H 0.368211 3 H 0.361666 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0336 Y 0.0000 Z -2.4340 Tot 2.4342 Quadrupole Moments (Debye-Ang) XX -4.1477 XY 0.0000 YY -6.7966 XZ -0.0692 YZ 0.0000 ZZ -6.5829 Octapole Moments (Debye-Ang^2) XXX -0.0570 XXY 0.0000 XYY -0.0269 YYY 0.0000 XXZ -1.8176 XYZ 0.0000 YYZ -1.4156 XZZ 0.0097 YZZ 0.0000 ZZZ -4.2477 Hexadecapole Moments (Debye-Ang^3) XXXX -5.3308 XXXY 0.0000 XXYY -1.7972 XYYY 0.0000 YYYY -4.1571 XXXZ 0.0145 XXYZ 0.0000 XYYZ 0.0193 YYYZ 0.0000 XXZZ -1.9459 XYZZ 0.0000 YYZZ -1.8904 XZZZ 0.0325 YZZZ 0.0000 ZZZZ -6.9851 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.0979935 1.8547945 -1.7568009 2 -0.0000000 0.0000000 0.0000000 3 -3.0916798 1.5463086 1.5453712 Gradient of SCF Energy 1 2 3 1 -0.0287764 0.0387353 -0.0099589 2 -0.0000000 0.0000000 0.0000000 3 -0.0160328 0.0184971 -0.0024643 Max gradient component = 3.874E-02 RMS gradient = 1.836E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.082875 1.81e+05 2 -0.129337 -2.83e+05 3 -0.127840 -2.80e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003434 2.155 2 0.008364 5.249 3 0.008172 5.128 Atomic displacements (a.u.): -0.000531 0.000000 0.002185 0.064672 -0.000000 0.023652 -0.056245 -0.000000 -0.058336 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -2.9 11.0 0.003434 -0.162 5.267970e-01 2 2.5 7.6 0.008364 -0.037 5.056253e-01 3 1.6 7.5 0.008172 -0.091 5.377976e-01 ---------------------------------------------------------------------- Total 0.019970 -0.083 1.432488e-01 Time for this dynamics step: 0.0 s (CPU) 0.1 s (wall) TIME STEP #19 (t = 360.000 a.u.) -------------------------------------- E(Total) = -75.56423057 V(Electronic) = -75.58420025 V(One-Electron) = -122.81065034 V(Coulomb) = 46.91557288 V(Alpha Exchange) = -4.49068127 V(Beta Exchange) = -4.49068127 V(Nuc-Nuc) = 9.29223975 V(Nuc-Elec) = -198.31932114 T(Electronic) = 75.50867079 T(Nuclear) = 0.01996968 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.003792 0.000000 0.522638 2 H -1.497979 0.000000 -0.559009 3 H 1.437796 0.000000 -0.590872 ---------------------------------------------------- Nuclear Repulsion Energy = 9.0695192529 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0038 0.0000 0.5226 2.1616e-04 2.6810e-19 2.6003e-06 2 H -1.4980 -0.0000 -0.5590 -4.3818e-03 -3.9166e-18 -1.2738e-03 3 H 1.4378 -0.0000 -0.5909 9.5130e-04 -2.2571e-18 1.2325e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.850751 H ( 3) 1.815564 2.935948 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000004 hartrees Smallest overlap matrix eigenvalue = 1.11E-01 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 4.30E-02 2 -75.5807937543 4.12E-02 3 -75.5843560947 2.09E-02 4 -75.5857225819 1.06E-03 5 -75.5857336873 3.42E-04 6 -75.5857348805 7.87E-05 7 -75.5857349944 2.59E-05 8 -75.5857349977 4.93E-06 9 -75.5857349979 7.42E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.03 s SCF energy in the final basis set = -75.5857349979 Total energy in the final basis set = -75.5857349979 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.429 -1.321 -0.682 -0.532 -0.478 -- Virtual -- 0.260 0.359 1.197 1.281 1.783 1.867 2.022 3.103 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.728260 2 H 0.361850 3 H 0.366411 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0471 Y 0.0000 Z -2.4071 Tot 2.4075 Quadrupole Moments (Debye-Ang) XX -4.0256 XY 0.0000 YY -6.8458 XZ -0.0146 YZ 0.0000 ZZ -6.6291 Octapole Moments (Debye-Ang^2) XXX -0.0501 XXY 0.0000 XYY 0.0180 YYY 0.0000 XXZ -1.8680 XYZ 0.0000 YYZ -1.4013 XZZ 0.0195 YZZ 0.0000 ZZZ -4.2085 Hexadecapole Moments (Debye-Ang^3) XXXX -5.4736 XXXY 0.0000 XXYY -1.8690 XYYY 0.0000 YYYY -4.2098 XXXZ 0.0106 XXYZ 0.0000 XYYZ -0.0054 YYYZ 0.0000 XXZZ -1.9993 XYZZ 0.0000 YYZZ -1.9091 XZZZ -0.0262 YZZZ 0.0000 ZZZZ -7.0498 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 -0.0219363 1.8277277 -1.8057914 2 -0.0000000 0.0000000 0.0000000 3 -2.8767220 1.3887319 1.4879902 Gradient of SCF Energy 1 2 3 1 0.0152389 -0.0081706 -0.0070684 2 -0.0000000 0.0000000 -0.0000000 3 0.0056832 -0.0084673 0.0027841 Max gradient component = 1.524E-02 RMS gradient = 7.155E-03 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.085512 1.87e+05 2 -0.136951 -3.00e+05 3 -0.130700 -2.86e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003656 2.294 2 0.009378 5.885 3 0.008541 5.360 Atomic displacements (a.u.): 0.003792 0.000000 0.002237 -0.022964 -0.000000 -0.001823 -0.037219 -0.000000 -0.033686 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 -1.2 11.0 0.003656 -0.108 5.576016e-01 2 -0.2 7.6 0.009378 0.080 5.636214e-01 3 -1.0 7.5 0.008541 -0.050 5.531864e-01 ---------------------------------------------------------------------- Total 0.021575 -0.009 1.738533e-01 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) TIME STEP #20 (t = 380.000 a.u.) -------------------------------------- E(Total) = -75.56415978 V(Electronic) = -75.58573500 V(One-Electron) = -122.42727048 V(Coulomb) = 46.72953767 V(Alpha Exchange) = -4.47876072 V(Beta Exchange) = -4.47876072 V(Nuc-Nuc) = 9.06951925 V(Nuc-Elec) = -197.84220571 T(Electronic) = 75.41493523 T(Nuclear) = 0.02157522 ---------------------------------------------------- Standard Nuclear Orientation (Bohr) I Atom X Y Z ---------------------------------------------------- 1 O 0.007906 0.000000 0.522612 2 H -1.583837 0.000000 -0.582641 3 H 1.458361 0.000000 -0.566829 ---------------------------------------------------- Nuclear Repulsion Energy = 8.8670822908 hartrees There are 5 alpha and 5 beta electrons ---------------------------------------------------------------------------- Nuclear coordinates and velocities (a.u.) ---------------------------------------------------------------------------- x y z v_x v_y v_z ---------------------------------------------------------------------------- 1 O 0.0079 0.0000 0.5226 2.0570e-04 2.8141e-19 -1.2981e-06 2 H -1.5838 -0.0000 -0.5826 -4.2929e-03 -4.5599e-18 -1.1816e-03 3 H 1.4584 -0.0000 -0.5668 1.0282e-03 -1.8252e-18 1.2022e-03 ---------------------------------------------------------------------------- Distance Matrix (Bohrs) O ( 1) H ( 2) H ( 2) 1.937842 H ( 3) 1.814029 3.042239 Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000004 hartrees Smallest overlap matrix eigenvalue = 1.15E-01 Extrapolating the Fock matrix using 12 points and a 6th-order polynomial Alpha Fock matrix extrapolation Skip SCF guess (diagonalize extrapolated Fock matrix instead) SCF convergence criterion is 10**(-6) A restricted Hartree-Fock SCF calculation will be performed using Pulay DIIS extrapolation SCF converges when DIIS error is below 1.0E-06 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 nan 3.63E-02 2 -75.5793333220 3.51E-02 3 -75.5819122573 1.78E-02 4 -75.5828994143 8.09E-04 5 -75.5829059403 2.99E-04 6 -75.5829066474 6.80E-05 7 -75.5829067080 1.84E-05 8 -75.5829067097 3.78E-06 9 -75.5829067098 5.24E-07 Convergence criterion met --------------------------------------- SCF time: CPU 0.03 s wall 0.04 s SCF energy in the final basis set = -75.5829067098 Total energy in the final basis set = -75.5829067098 Analysis of SCF Wavefunction -------------------------------------------------------------- Orbital Energies (a.u.) -------------------------------------------------------------- Alpha MOs -- Occupied -- -20.432 -1.309 -0.673 -0.525 -0.476 -- Virtual -- 0.251 0.352 1.187 1.256 1.784 1.868 2.030 3.086 -------------------------------------------------------------- Ground-State Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -0.722970 2 H 0.352650 3 H 0.370320 ---------------------------------------- Sum of atomic charges = 0.000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) 0.0000 Dipole Moment (Debye) X -0.0563 Y 0.0000 Z -2.3772 Tot 2.3778 Quadrupole Moments (Debye-Ang) XX -3.8994 XY 0.0000 YY -6.8930 XZ 0.0399 YZ 0.0000 ZZ -6.6736 Octapole Moments (Debye-Ang^2) XXX -0.0491 XXY 0.0000 XYY 0.0638 YYY 0.0000 XXZ -1.9184 XYZ 0.0000 YYZ -1.3858 XZZ 0.0323 YZZ 0.0000 ZZZ -4.1644 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6277 XXXY 0.0000 XXYY -1.9480 XYYY 0.0000 YYYY -4.2627 XXXZ 0.0112 XXYZ 0.0000 XYYZ -0.0310 YYYZ 0.0000 XXZZ -2.0583 XYZZ 0.0000 YYZZ -1.9286 XZZZ -0.0868 YZZZ 0.0000 ZZZZ -7.1172 ----------------------------------------------------------------- Calculating analytic gradient of the SCF energy Gradient of Coulomb and Exchange Energy 1 2 3 1 0.0574266 1.7953464 -1.8527729 2 0.0000000 -0.0000000 0.0000000 3 -2.6782680 1.2513044 1.4269636 Gradient of SCF Energy 1 2 3 1 0.0470600 -0.0430955 -0.0039645 2 0.0000000 0.0000000 -0.0000000 3 0.0186507 -0.0259689 0.0073182 Max gradient component = 4.706E-02 RMS gradient = 2.395E-02 Gradient time: CPU 0.01 s wall 0.01 s -- Quasiclassical MD Kinetic Energy Monitoring ------------- Please make sure there's no significant energy drift between the modes, i.e. drift factor should be close to 0! ------------------------------------------------------------ Drift factor = (Current E_kin)/(Initial E_kin) - 1 Qdot Mode (a.u.) (m/s) ---------------------------------- 1 0.085594 1.87e+05 2 -0.129065 -2.82e+05 3 -0.117551 -2.57e+05 Ekin Mode (a.u.) (kcal/mol) ---------------------------------- 1 0.003663 2.299 2 0.008329 5.226 3 0.006909 4.336 Atomic displacements (a.u.): 0.007906 0.000000 0.002211 -0.108822 -0.000000 -0.025455 -0.016654 -0.000000 -0.009643 ---------------------------------------------------------------------- Mode DelQ Turning pt Kin.En. Drift factor Psi^2 [a.u.] [a.u.] [a.u.] SHO ---------------------------------------------------------------------- 1 0.5 11.0 0.003663 -0.106 5.629011e-01 2 -3.0 7.6 0.008329 -0.041 4.842286e-01 3 -3.6 7.5 0.006909 -0.231 4.471716e-01 ---------------------------------------------------------------------- Total 0.018901 -0.132 1.218868e-01 Time for this dynamics step: 0.1 s (CPU) 0.1 s (wall) =============== TIME STEPS COMPLETED ================== Step-to-Step energy fluctuations, |E(n) - E(n-1)| Mean: 1.324e-06 Max: 3.883e-04 RMS: 1.662e-04 Overall energy fluctuations, |E(n) - E(0)| Mean: 2.881e-04 Max: 7.166e-04 RMS: 2.159e-04 RMS(dE)/RMS(dV): 3.031e-02 Kinetic energy fluctuations, |T(n) - V(0)| Mean: -1.054e-02 Max: 2.012e-02 RMS: 6.925e-03 Potential energy fluctuations, |V(n) - V(0)| Mean: 1.083e-02 Max: 2.060e-02 RMS: 7.123e-03 Total job time: 1.38s(wall), 1.17s(cpu) Mon Oct 10 15:07:16 2011 ************************************************************* * * * Thank you very much for using Q-Chem. 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