From a7b329eb04a7b0963039f42c8ecf955733db3f47 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Tue, 8 Aug 2017 23:13:33 +0000 Subject: [PATCH] qmd tddft test case --- QA/tests/qmd_tddft/qmd_tddft.nw | 52 + QA/tests/qmd_tddft/qmd_tddft.out | 11026 +++++++++++++++++++++++++++++ 2 files changed, 11078 insertions(+) create mode 100644 QA/tests/qmd_tddft/qmd_tddft.nw create mode 100644 QA/tests/qmd_tddft/qmd_tddft.out diff --git a/QA/tests/qmd_tddft/qmd_tddft.nw b/QA/tests/qmd_tddft/qmd_tddft.nw new file mode 100644 index 0000000000..aa85c40f6c --- /dev/null +++ b/QA/tests/qmd_tddft/qmd_tddft.nw @@ -0,0 +1,52 @@ +# +# water - S0 HF/6-31G* geometry +# ground state HF/6-31G* MD +# time step = 10 a.u. +# number of steps = 200 +# Berendsen thermostat, default tau +# 200 K +# translations and rotations every 10 steps +# random seed set to 12345 +# +start qmd_tddft +echo + +geometry noautosym noautoz + O 0.00000000 -0.01681748 0.11334792 + H 0.00000000 0.81325914 -0.34310308 + H 0.00000000 -0.67863597 -0.56441201 +end + +basis + * library 6-31G* +end + +dft + xc b3lyp +end + +qmd + nstep_nucl 15 + dt_nucl 10.d0 + targ_temp 200.d0 + com_step 10 + rand_seed 12345 + thermostat berendsen +# calculate properties and tddft as defined in +# -- the properties block every 5 steps +# -- the tddft block every 3 steps + property 5 + tddft 3 +end + +property + dipole + shielding 1 1 +end + +tddft + nroots 2 + notriplet +end + +task dft qmd diff --git a/QA/tests/qmd_tddft/qmd_tddft.out b/QA/tests/qmd_tddft/qmd_tddft.out new file mode 100644 index 0000000000..5acef28713 --- /dev/null +++ b/QA/tests/qmd_tddft/qmd_tddft.out @@ -0,0 +1,11026 @@ + argument 1 = qmd_tddft.nw + + + +============================== echo of input deck ============================== +# +# water - S0 HF/6-31G* geometry +# ground state HF/6-31G* MD +# time step = 10 a.u. +# number of steps = 200 +# Berendsen thermostat, default tau +# 200 K +# translations and rotations every 10 steps +# random seed set to 12345 +# +start qmd_tddft +echo + +geometry noautosym noautoz + O 0.00000000 -0.01681748 0.11334792 + H 0.00000000 0.81325914 -0.34310308 + H 0.00000000 -0.67863597 -0.56441201 +end + +basis + * library 6-31G* +end + +dft + xc b3lyp +end + +qmd + nstep_nucl 15 + dt_nucl 10.d0 + targ_temp 200.d0 + com_step 10 + rand_seed 12345 + thermostat berendsen +# calculate properties and tddft as defined in +# -- the properties block every 5 steps +# -- the tddft block every 3 steps + property 5 + tddft 3 +end + +property + dipole + shielding 1 1 +end + +tddft + nroots 2 + notriplet +end + +task dft qmd +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = kohn + program = ../../../bin/LINUX64/nwchem + date = Tue Aug 8 16:02:47 2017 + + compiled = Tue_Aug_08_15:58:08_2017 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 29181 + ga revision = 10752 + input = qmd_tddft.nw + prefix = qmd_tddft. + data base = ./qmd_tddft.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 -0.01682581 0.11342109 + 2 H 1.0000 0.00000000 0.81325081 -0.34302991 + 3 H 1.0000 0.00000000 -0.67864430 -0.56433884 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.2887672039 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 -0.01682581 0.11342109 + H 0.00000000 0.81325081 -0.34302991 + H 0.00000000 -0.67864430 -0.56433884 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79013 | 0.94730 + 3 H | 1 O | 1.79012 | 0.94729 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 105.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G* on all atoms + + + + + NWChem QMD Module + ----------------- + + + + + QMD Run Parameters + ------------------ + + + No. of nuclear steps: 15 + Nuclear time step: 10.00 + Target temp. (K): 200.00 + Thermostat: berendsen + Tau: 1000.00 + Random seed: -12345 + Nuclear integrator: velocity-verlet + no velocities found in input + Current temp. (K): 119.88 + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.937780 + 1-e energy = -121.883021 + 2-e energy = 36.656474 + HOMO = -0.473571 + LUMO = 0.117671 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3719532402 -8.57D+01 3.96D-02 3.79D-01 0.2 + d= 0,ls=0.0,diis 2 -76.3694026732 2.55D-03 1.92D-02 4.37D-01 0.2 + d= 0,ls=0.0,diis 3 -76.4070644106 -3.77D-02 2.60D-03 1.16D-02 0.2 + d= 0,ls=0.0,diis 4 -76.4080607319 -9.96D-04 2.29D-04 6.98D-05 0.2 + d= 0,ls=0.0,diis 5 -76.4080675114 -6.78D-06 9.54D-06 4.48D-08 0.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -76.4080675168 -5.44D-09 1.59D-06 9.88D-10 0.3 + + + Total DFT energy = -76.408067516796 + One electron energy = -123.298973460204 + Coulomb energy = 46.966310773268 + Exchange-Corr. energy = -9.364172033785 + Nuclear repulsion energy = 9.288767203925 + + Numeric. integr. density = 10.000001241294 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913349D+01 + MO Center= -3.1D-15, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992834 1 O s 2 0.026245 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.005665D+00 + MO Center= -5.7D-13, 1.4D-02, -9.1D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468857 1 O s 6 0.430675 1 O s + 1 -0.209144 1 O s 16 0.143457 2 H s + 18 0.143460 3 H s 5 -0.128707 1 O pz + 9 -0.057738 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.285386D-01 + MO Center= -1.5D-13, 1.6D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514117 1 O py 8 0.261625 1 O py + 16 0.240184 2 H s 18 -0.240184 3 H s + 17 0.135461 2 H s 19 -0.135460 3 H s + 5 0.076267 1 O pz 14 -0.068080 1 O dyz + 9 0.038811 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.698746D-01 + MO Center= -1.2D-12, -3.0D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550615 1 O pz 6 0.408211 1 O s + 9 0.373444 1 O pz 2 0.175496 1 O s + 16 -0.139975 2 H s 18 -0.139974 3 H s + 17 -0.107620 2 H s 19 -0.107619 3 H s + 1 -0.087269 1 O s 4 -0.081681 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.921656D-01 + MO Center= 1.0D-12, -1.4D-02, 9.3D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643901 1 O px 7 0.506753 1 O px + 12 -0.061824 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.874268D-02 + MO Center= 6.6D-13, 9.0D-02, -6.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310055 1 O s 17 -0.992652 2 H s + 19 -0.992632 3 H s 9 -0.462555 1 O pz + 5 -0.264314 1 O pz 2 0.118429 1 O s + 1 -0.102422 1 O s 16 -0.091156 2 H s + 18 -0.091152 3 H s 8 0.068626 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.560939D-01 + MO Center= -1.4D-14, 8.3D-02, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.322631 2 H s 19 -1.322664 3 H s + 8 -0.765854 1 O py 4 -0.401087 1 O py + 9 -0.113615 1 O pz 16 0.097332 2 H s + 18 -0.097331 3 H s 5 -0.059501 1 O pz + 14 0.033096 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.896307D-01 + MO Center= -9.0D-15, 1.5D-02, -9.9D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.844078 2 H s 18 -0.844029 3 H s + 17 -0.578793 2 H s 19 0.578746 3 H s + 8 -0.517023 1 O py 14 -0.329808 1 O dyz + 4 -0.161631 1 O py 9 -0.076707 1 O pz + 13 0.050030 1 O dyy 15 -0.050027 1 O dzz + + Vector 9 Occ=0.000000D+00 E= 8.762050D-01 + MO Center= 1.2D-12, -4.3D-03, 2.9D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.808077 1 O pz 16 0.592354 2 H s + 18 0.592403 3 H s 9 -0.539193 1 O pz + 17 -0.434966 2 H s 19 -0.434981 3 H s + 6 -0.212875 1 O s 13 0.194426 1 O dyy + 4 -0.119872 1 O py 8 0.080014 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.910783D-01 + MO Center= -1.5D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038286 1 O px 3 0.959882 1 O px + 12 0.027189 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.965434D-01 + MO Center= 1.3D-11, -1.3D-02, 8.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.245413 1 O s 2 -0.792126 1 O s + 9 0.765146 1 O pz 16 0.630689 2 H s + 18 0.630712 3 H s 17 -0.449221 2 H s + 19 -0.449213 3 H s 5 -0.396959 1 O pz + 10 -0.332612 1 O dxx 15 -0.256124 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.072838D+00 + MO Center= 7.2D-14, -1.1D-02, 7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.629079 1 O py 4 -0.986002 1 O py + 17 -0.978291 2 H s 19 0.978305 3 H s + 9 0.241657 1 O pz 5 -0.146267 1 O pz + 16 0.039014 2 H s 18 -0.039034 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.190576D+00 + MO Center= 1.1D-12, 5.4D-02, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.722066 1 O s 2 -1.502666 1 O s + 9 -1.059656 1 O pz 17 -0.827326 2 H s + 19 -0.827350 3 H s 13 -0.653243 1 O dyy + 15 -0.397763 1 O dzz 5 0.380654 1 O pz + 16 -0.314844 2 H s 18 -0.314841 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.729913D+00 + MO Center= 1.4D-13, -2.4D-02, 1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.978385 1 O dzz 13 -0.530155 1 O dyy + 14 -0.457634 1 O dyz 10 -0.379217 1 O dxx + 6 -0.270025 1 O s 9 0.145759 1 O pz + 2 0.093214 1 O s 16 0.088881 2 H s + 18 0.088881 3 H s 17 0.045331 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.740073D+00 + MO Center= 4.5D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.713300 1 O dxy 12 0.254172 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778696D+00 + MO Center= 9.2D-14, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.711968 1 O dxz 11 -0.253974 1 O dxy + 7 0.034790 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.307399D+00 + MO Center= 7.7D-14, -4.7D-04, 3.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.603265 1 O s 10 -1.127881 1 O dxx + 16 -0.849856 2 H s 18 -0.849835 3 H s + 13 0.761913 1 O dyy 9 -0.740973 1 O pz + 2 -0.506921 1 O s 14 0.217287 1 O dyz + 17 -0.154625 2 H s 19 -0.154633 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.616738D+00 + MO Center= 5.8D-14, -9.7D-03, 6.6D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.148346 1 O dyz 16 0.972184 2 H s + 18 -0.972228 3 H s 8 -0.901559 1 O py + 13 -0.325849 1 O dyy 15 0.325864 1 O dzz + 9 -0.133759 1 O pz + + Vector 19 Occ=0.000000D+00 E= 3.566344D+00 + MO Center= -4.8D-14, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.747547 1 O s 10 -1.580475 1 O dxx + 15 -1.561812 1 O dzz 13 -1.543509 1 O dyy + 17 -0.576117 2 H s 19 -0.576125 3 H s + 1 -0.470402 1 O s 9 -0.324607 1 O pz + 2 0.272337 1 O s 16 0.132811 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.194494178627 0.000000000000 0.000000000000 + 0.000000000000 2.144002594022 -0.289157543936 + 0.000000000000 -0.289157543936 4.050491584605 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.118870 0.059435 0.059435 0.000000 + 1 0 0 1 -0.801309 -0.400654 -0.400654 0.000000 + + 2 2 0 0 -5.323870 -2.661935 -2.661935 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.176979 -3.595785 -3.595785 4.014590 + 2 0 1 1 0.193392 -0.061768 -0.061768 0.316928 + 2 0 0 2 -4.452006 -3.188517 -3.188517 1.925027 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031796 0.214335 -0.000000 0.004167 -0.028130 + 2 H 0.000000 1.536821 -0.648233 0.000000 -0.017679 0.011749 + 3 H 0.000000 -1.282452 -1.066446 0.000000 0.013512 0.016381 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4080205026 -8.57D+01 1.50D-04 1.28D-05 0.5 + d= 0,ls=0.0,diis 2 -76.4080219692 -1.47D-06 6.33D-05 1.57D-06 0.5 + d= 0,ls=0.0,diis 3 -76.4080219159 5.32D-08 3.72D-05 2.26D-06 0.5 + d= 0,ls=0.0,diis 4 -76.4080221081 -1.92D-07 4.10D-06 2.21D-08 0.6 + + + Total DFT energy = -76.408022108112 + One electron energy = -123.312036161565 + Coulomb energy = 46.972238522541 + Exchange-Corr. energy = -9.364921710244 + Nuclear repulsion energy = 9.296697241156 + + Numeric. integr. density = 10.000001122322 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913353D+01 + MO Center= -1.5D-15, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992833 1 O s 2 0.026247 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.006302D+00 + MO Center= -5.2D-13, 1.4D-02, -9.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468731 1 O s 6 0.430085 1 O s + 1 -0.209064 1 O s 16 0.144011 2 H s + 18 0.143447 3 H s 5 -0.129218 1 O pz + 9 -0.057833 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.282478D-01 + MO Center= -1.2D-13, 1.5D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514437 1 O py 8 0.261817 1 O py + 16 0.240107 2 H s 18 -0.240049 3 H s + 17 0.135584 2 H s 19 -0.135764 3 H s + 5 0.075995 1 O pz 14 -0.068285 1 O dyz + 9 0.038800 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.706102D-01 + MO Center= 1.0D-12, -3.0D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.550279 1 O pz 6 0.409176 1 O s + 9 0.372751 1 O pz 2 0.176074 1 O s + 16 -0.140081 2 H s 18 -0.140316 3 H s + 17 -0.107343 2 H s 19 -0.107701 3 H s + 1 -0.087535 1 O s 4 -0.081460 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.923354D-01 + MO Center= -3.6D-12, -1.4D-02, 9.3D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643924 1 O px 7 0.506722 1 O px + 12 -0.062037 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.888657D-02 + MO Center= -5.8D-12, 8.6D-02, -6.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.310689 1 O s 17 -0.990733 2 H s + 19 -0.995335 3 H s 9 -0.463905 1 O pz + 5 -0.264736 1 O pz 2 0.118072 1 O s + 1 -0.102300 1 O s 18 -0.091000 3 H s + 16 -0.090052 2 H s 8 0.066858 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.562748D-01 + MO Center= 4.5D-15, 8.9D-02, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.328481 2 H s 19 -1.321252 3 H s + 8 -0.765646 1 O py 4 -0.401001 1 O py + 9 -0.112283 1 O pz 16 0.097486 2 H s + 18 -0.097638 3 H s 5 -0.059053 1 O pz + 14 0.033066 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.885927D-01 + MO Center= -1.1D-13, 5.6D-03, -1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.848892 3 H s 16 0.838442 2 H s + 19 0.583019 3 H s 17 -0.572854 2 H s + 8 -0.520319 1 O py 14 -0.329043 1 O dyz + 4 -0.158278 1 O py 9 -0.074850 1 O pz + 15 -0.049597 1 O dzz 13 0.048960 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.773708D-01 + MO Center= -1.9D-10, -7.7D-03, 9.4D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.833673 1 O pz 9 -0.589894 1 O pz + 16 0.554964 2 H s 18 0.544709 3 H s + 17 -0.407874 2 H s 19 -0.404875 3 H s + 6 -0.284815 1 O s 13 0.199038 1 O dyy + 4 -0.123822 1 O py 2 0.094998 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.909925D-01 + MO Center= 3.8D-10, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038297 1 O px 3 0.959866 1 O px + 12 0.027304 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.976369D-01 + MO Center= -1.5D-10, -4.3D-03, 2.1D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.242131 1 O s 2 -0.794059 1 O s + 9 0.725341 1 O pz 16 0.669859 2 H s + 18 0.664343 3 H s 17 -0.476904 2 H s + 19 -0.478582 3 H s 5 -0.341000 1 O pz + 10 -0.337581 1 O dxx 15 -0.252472 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.072757D+00 + MO Center= 6.7D-15, -9.2D-03, 7.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.626472 1 O py 4 -0.986323 1 O py + 17 -0.982517 2 H s 19 0.979328 3 H s + 9 0.242501 1 O pz 5 -0.146286 1 O pz + 16 0.043890 2 H s 18 -0.039491 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.191808D+00 + MO Center= -3.1D-11, 5.5D-02, -3.7D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.720412 1 O s 2 -1.499590 1 O s + 9 -1.064886 1 O pz 17 -0.828264 2 H s + 19 -0.822812 3 H s 13 -0.653577 1 O dyy + 15 -0.398071 1 O dzz 5 0.379953 1 O pz + 16 -0.319881 2 H s 18 -0.320411 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.728703D+00 + MO Center= -6.3D-14, -2.4D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.977527 1 O dzz 13 -0.535187 1 O dyy + 14 -0.458906 1 O dyz 10 -0.373360 1 O dxx + 6 -0.270203 1 O s 9 0.146219 1 O pz + 2 0.093227 1 O s 16 0.088533 2 H s + 18 0.088610 3 H s 17 0.045705 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.740174D+00 + MO Center= 3.0D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.713791 1 O dxy 12 0.250839 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778174D+00 + MO Center= 1.4D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.712450 1 O dxz 11 -0.250635 1 O dxy + 7 0.034924 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.308003D+00 + MO Center= -6.7D-14, -1.3D-03, 2.1D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.610286 1 O s 10 -1.130582 1 O dxx + 18 -0.854490 3 H s 16 -0.849784 2 H s + 13 0.755746 1 O dyy 9 -0.746509 1 O pz + 2 -0.508257 1 O s 14 0.220259 1 O dyz + 17 -0.157282 2 H s 19 -0.155495 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.617705D+00 + MO Center= 4.1D-14, -9.2D-03, 6.6D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.149580 1 O dyz 16 0.977553 2 H s + 18 -0.967910 3 H s 8 -0.898810 1 O py + 13 -0.329227 1 O dyy 15 0.326045 1 O dzz + 9 -0.129222 1 O pz 19 0.025764 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.566115D+00 + MO Center= -7.0D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.748260 1 O s 10 -1.580613 1 O dxx + 15 -1.561575 1 O dzz 13 -1.543748 1 O dyy + 17 -0.577016 2 H s 19 -0.575203 3 H s + 1 -0.470423 1 O s 9 -0.325887 1 O pz + 2 0.272129 1 O s 16 0.133329 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.182951910358 -0.000000000000 -0.000000000000 + -0.000000000000 2.157371577187 -0.288010607908 + -0.000000000000 -0.288010607908 4.025580333171 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.118835 0.059704 0.059704 -0.000573 + 1 0 0 1 -0.803281 -0.400122 -0.400122 -0.003037 + + 2 2 0 0 -5.322871 -2.661435 -2.661435 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.188541 -3.589225 -3.589225 3.989908 + 2 0 1 1 0.191976 -0.061894 -0.061894 0.315763 + 2 0 0 2 -4.445144 -3.191067 -3.191067 1.936989 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031723 0.214721 -0.000000 0.005544 -0.028256 + 2 H -0.000000 1.531918 -0.651151 0.000000 -0.019557 0.012158 + 3 H -0.000000 -1.278704 -1.069650 0.000000 0.014013 0.016098 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.241888 + Kin. energy (a.u.): 1 0.000529 + Pot. energy (a.u.): 1 -76.408022 + Tot. energy (a.u.): 1 -76.407493 + Target temp. (K) : 1 200.00 + Current temp. (K) : 1 111.29 + Dipole (a.u.) : 1 1.200888E-11 1.188346E-01 -8.032812E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4080221754 -8.57D+01 1.76D-04 1.04D-05 0.8 + d= 0,ls=0.0,diis 2 -76.4080237014 -1.53D-06 2.33D-05 2.85D-07 0.8 + d= 0,ls=0.0,diis 3 -76.4080237190 -1.76D-08 1.28D-05 1.47D-07 0.8 + d= 0,ls=0.0,diis 4 -76.4080237304 -1.14D-08 3.38D-06 2.19D-08 0.8 + + + Total DFT energy = -76.408023730352 + One electron energy = -123.312613221613 + Coulomb energy = 46.971451653056 + Exchange-Corr. energy = -9.364891801432 + Nuclear repulsion energy = 9.298029639637 + + Numeric. integr. density = 10.000001016803 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913371D+01 + MO Center= 2.4D-15, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992834 1 O s 2 0.026248 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.006646D+00 + MO Center= -5.9D-13, 1.5D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468627 1 O s 6 0.429809 1 O s + 1 -0.209002 1 O s 16 0.144404 2 H s + 18 0.143294 3 H s 5 -0.129600 1 O pz + 9 -0.057980 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.276696D-01 + MO Center= -1.5D-13, 1.4D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514660 1 O py 8 0.262138 1 O py + 16 0.239965 2 H s 18 -0.239848 3 H s + 17 0.135865 2 H s 19 -0.136219 3 H s + 5 0.075711 1 O pz 14 -0.068475 1 O dyz + 9 0.038807 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.713210D-01 + MO Center= 1.1D-12, -3.0D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.549855 1 O pz 6 0.410098 1 O s + 9 0.371998 1 O pz 2 0.176634 1 O s + 16 -0.140265 2 H s 18 -0.140731 3 H s + 19 -0.107975 3 H s 17 -0.107266 2 H s + 1 -0.087794 1 O s 4 -0.081224 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.924561D-01 + MO Center= -3.6D-12, -1.4D-02, 9.3D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.643962 1 O px 7 0.506676 1 O px + 12 -0.062195 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.884044D-02 + MO Center= -5.7D-12, 8.2D-02, -6.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.309776 1 O s 19 -0.997248 3 H s + 17 -0.988169 2 H s 9 -0.465388 1 O pz + 5 -0.265491 1 O pz 2 0.117787 1 O s + 1 -0.102145 1 O s 18 -0.091062 3 H s + 16 -0.089185 2 H s 8 0.065171 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.562219D-01 + MO Center= -9.8D-15, 9.4D-02, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.332714 2 H s 19 -1.318459 3 H s + 8 -0.765066 1 O py 4 -0.401149 1 O py + 9 -0.110923 1 O pz 16 0.097888 2 H s + 18 -0.098188 3 H s 5 -0.058650 1 O pz + 14 0.032966 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.871926D-01 + MO Center= -1.6D-13, -2.5D-03, -1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.853163 3 H s 16 0.833225 2 H s + 19 0.589296 3 H s 17 -0.569685 2 H s + 8 -0.520472 1 O py 14 -0.328217 1 O dyz + 4 -0.155647 1 O py 9 -0.072587 1 O pz + 15 -0.049203 1 O dzz 13 0.047986 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.779282D-01 + MO Center= -1.9D-10, -9.0D-03, 1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.849304 1 O pz 9 -0.623968 1 O pz + 16 0.528549 2 H s 18 0.509366 3 H s + 17 -0.389066 2 H s 19 -0.383389 3 H s + 6 -0.332785 1 O s 13 0.201426 1 O dyy + 2 0.127438 1 O s 4 -0.126275 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.909093D-01 + MO Center= 3.5D-10, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038314 1 O px 3 0.959841 1 O px + 12 0.027432 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.985949D-01 + MO Center= -1.2D-10, 1.2D-03, -2.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.244697 1 O s 2 -0.796545 1 O s + 9 0.693659 1 O pz 16 0.695635 2 H s + 18 0.684298 3 H s 19 -0.499499 3 H s + 17 -0.496122 2 H s 10 -0.341147 1 O dxx + 5 -0.300405 1 O pz 15 -0.249795 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.072488D+00 + MO Center= -2.0D-14, -7.4D-03, 7.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.623726 1 O py 4 -0.986387 1 O py + 17 -0.985033 2 H s 19 0.978534 3 H s + 9 0.243215 1 O pz 5 -0.146205 1 O pz + 16 0.047805 2 H s 18 -0.039048 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.192966D+00 + MO Center= -3.1D-11, 5.6D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.715444 1 O s 2 -1.495584 1 O s + 9 -1.070425 1 O pz 17 -0.827738 2 H s + 19 -0.817090 3 H s 13 -0.653827 1 O dyy + 15 -0.398400 1 O dzz 5 0.379754 1 O pz + 16 -0.325406 2 H s 18 -0.326422 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.727614D+00 + MO Center= -4.1D-14, -2.4D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.976582 1 O dzz 13 -0.540483 1 O dyy + 14 -0.460207 1 O dyz 10 -0.367213 1 O dxx + 6 -0.269799 1 O s 9 0.146492 1 O pz + 2 0.093136 1 O s 16 0.087994 2 H s + 18 0.088141 3 H s 17 0.045950 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.740439D+00 + MO Center= 2.9D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714279 1 O dxy 12 0.247479 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777744D+00 + MO Center= 1.5D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.712931 1 O dxz 11 -0.247267 1 O dxy + 7 0.035049 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.307815D+00 + MO Center= -9.9D-14, -2.1D-03, 1.1D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.614690 1 O s 10 -1.133024 1 O dxx + 18 -0.857733 3 H s 16 -0.848466 2 H s + 9 -0.751151 1 O pz 13 0.749052 1 O dyy + 2 -0.509698 1 O s 14 0.222764 1 O dyz + 17 -0.159340 2 H s 19 -0.155781 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.617425D+00 + MO Center= 5.0D-16, -8.6D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.149455 1 O dyz 16 0.981310 2 H s + 18 -0.962273 3 H s 8 -0.894514 1 O py + 13 -0.332226 1 O dyy 15 0.325938 1 O dzz + 9 -0.124542 1 O pz 19 0.028763 3 H s + + Vector 19 Occ=0.000000D+00 E= 3.565507D+00 + MO Center= -7.0D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.747227 1 O s 10 -1.580673 1 O dxx + 15 -1.560997 1 O dzz 13 -1.543487 1 O dyy + 17 -0.577282 2 H s 19 -0.573698 3 H s + 1 -0.470370 1 O s 9 -0.327162 1 O pz + 2 0.272368 1 O s 16 0.133372 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.180194533753 -0.000000000000 -0.000000000000 + -0.000000000000 2.174279504127 -0.286980859779 + -0.000000000000 -0.286980859779 4.005915029626 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.118843 0.059921 0.059921 -0.000999 + 1 0 0 1 -0.805416 -0.399283 -0.399283 -0.006850 + + 2 2 0 0 -5.322877 -2.661438 -2.661438 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.199687 -3.585055 -3.585055 3.970423 + 2 0 1 1 0.190558 -0.062106 -0.062106 0.314771 + 2 0 0 2 -4.438202 -3.195164 -3.195164 1.952127 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031669 0.215205 -0.000000 0.006747 -0.027542 + 2 H -0.000000 1.528062 -0.654745 0.000000 -0.020748 0.012221 + 3 H -0.000000 -1.275706 -1.073746 0.000000 0.014001 0.015320 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.483777 + Kin. energy (a.u.): 2 0.000535 + Pot. energy (a.u.): 2 -76.408024 + Tot. energy (a.u.): 2 -76.407489 + Target temp. (K) : 2 200.00 + Current temp. (K) : 2 112.55 + Dipole (a.u.) : 2 1.209314E-11 1.188428E-01 -8.054161E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4080729102 -8.57D+01 2.33D-04 1.20D-05 1.0 + d= 0,ls=0.0,diis 2 -76.4080747440 -1.83D-06 8.93D-05 2.68D-06 1.1 + d= 0,ls=0.0,diis 3 -76.4080745547 1.89D-07 5.33D-05 4.91D-06 1.1 + d= 0,ls=0.0,diis 4 -76.4080749804 -4.26D-07 1.84D-06 3.26D-09 1.1 + + + Total DFT energy = -76.408074980420 + One electron energy = -123.302106815444 + Coulomb energy = 46.965661640823 + Exchange-Corr. energy = -9.364284178464 + Nuclear repulsion energy = 9.292654372665 + + Numeric. integr. density = 10.000000928309 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913400D+01 + MO Center= 9.9D-15, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992835 1 O s 2 0.026248 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.006686D+00 + MO Center= -7.1D-13, 1.6D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468546 1 O s 6 0.429858 1 O s + 1 -0.208958 1 O s 16 0.144623 2 H s + 18 0.143006 3 H s 5 -0.129847 1 O pz + 9 -0.058180 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.268047D-01 + MO Center= -2.1D-13, 1.3D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514780 1 O py 8 0.262583 1 O py + 16 0.239760 2 H s 18 -0.239584 3 H s + 17 0.136308 2 H s 19 -0.136822 3 H s + 5 0.075423 1 O pz 14 -0.068648 1 O dyz + 9 0.038830 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.719984D-01 + MO Center= 1.3D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.549344 1 O pz 6 0.410966 1 O s + 9 0.371192 1 O pz 2 0.177169 1 O s + 16 -0.140529 2 H s 18 -0.141215 3 H s + 19 -0.108436 3 H s 17 -0.107397 2 H s + 1 -0.088043 1 O s 4 -0.080978 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.925241D-01 + MO Center= -3.7D-12, -1.4D-02, 9.3D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644014 1 O px 7 0.506618 1 O px + 12 -0.062293 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.860467D-02 + MO Center= -5.8D-12, 7.8D-02, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.307311 1 O s 19 -0.998287 3 H s + 17 -0.985041 2 H s 9 -0.466986 1 O pz + 5 -0.266573 1 O pz 2 0.117575 1 O s + 1 -0.101957 1 O s 18 -0.091326 3 H s + 16 -0.088575 2 H s 8 0.063631 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.559313D-01 + MO Center= -5.4D-14, 9.8D-02, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.335168 2 H s 19 -1.314377 3 H s + 8 -0.764109 1 O py 4 -0.401531 1 O py + 9 -0.109576 1 O pz 16 0.098543 2 H s + 18 -0.098975 3 H s 5 -0.058301 1 O pz + 14 0.032798 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.854477D-01 + MO Center= -1.7D-13, -9.4D-03, -1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.856768 3 H s 16 0.828536 2 H s + 19 0.597469 3 H s 17 -0.569395 2 H s + 8 -0.517494 1 O py 14 -0.327353 1 O dyz + 4 -0.153757 1 O py 9 -0.070010 1 O pz + 15 -0.048848 1 O dzz 13 0.047136 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.779709D-01 + MO Center= -1.9D-10, -7.6D-03, 1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.856800 1 O pz 9 -0.641711 1 O pz + 16 0.516058 2 H s 18 0.489144 3 H s + 17 -0.380608 2 H s 19 -0.372551 3 H s + 6 -0.354782 1 O s 13 0.201877 1 O dyy + 2 0.143577 1 O s 4 -0.127483 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.908310D-01 + MO Center= 3.3D-10, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038339 1 O px 3 0.959807 1 O px + 12 0.027574 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.992875D-01 + MO Center= -1.0D-10, 3.5D-03, -4.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.256341 1 O s 2 -0.801577 1 O s + 16 0.708469 2 H s 18 0.691831 3 H s + 9 0.673508 1 O pz 19 -0.512369 3 H s + 17 -0.507362 2 H s 10 -0.344022 1 O dxx + 5 -0.277922 1 O pz 15 -0.248895 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.072027D+00 + MO Center= -3.1D-14, -5.7D-03, 7.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.620874 1 O py 4 -0.986195 1 O py + 17 -0.985743 2 H s 19 0.975980 3 H s + 9 0.243738 1 O pz 5 -0.146047 1 O pz + 16 0.050619 2 H s 18 -0.037823 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.194049D+00 + MO Center= -3.1D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.707137 1 O s 2 -1.490679 1 O s + 9 -1.076228 1 O pz 17 -0.825652 2 H s + 19 -0.810316 3 H s 13 -0.653974 1 O dyy + 15 -0.398760 1 O dzz 5 0.380094 1 O pz + 16 -0.331350 2 H s 18 -0.332784 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.726663D+00 + MO Center= -4.5D-15, -2.4D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.975549 1 O dzz 13 -0.546004 1 O dyy + 14 -0.461527 1 O dyz 10 -0.360817 1 O dxx + 6 -0.268791 1 O s 9 0.146563 1 O pz + 2 0.092934 1 O s 16 0.087261 2 H s + 18 0.087473 3 H s 17 0.046054 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.740871D+00 + MO Center= 3.1D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714750 1 O dxy 12 0.244195 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777416D+00 + MO Center= 1.7D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713397 1 O dxz 11 -0.243977 1 O dxy + 7 0.035164 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.306830D+00 + MO Center= -1.6D-13, -2.8D-03, 3.9D-05, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.616392 1 O s 10 -1.135187 1 O dxx + 18 -0.859456 3 H s 16 -0.845957 2 H s + 9 -0.754828 1 O pz 13 0.741913 1 O dyy + 2 -0.511231 1 O s 14 0.224610 1 O dyz + 17 -0.160742 2 H s 19 -0.155499 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.615880D+00 + MO Center= -7.6D-14, -8.1D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.147973 1 O dyz 16 0.983258 2 H s + 18 -0.955492 3 H s 8 -0.888690 1 O py + 13 -0.334733 1 O dyy 15 0.325551 1 O dzz + 9 -0.119874 1 O pz 19 0.032280 3 H s + 6 -0.026145 1 O s 17 -0.025398 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.564523D+00 + MO Center= -7.0D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.744438 1 O s 10 -1.580657 1 O dxx + 15 -1.560079 1 O dzz 13 -1.542723 1 O dyy + 17 -0.576880 2 H s 19 -0.571646 3 H s + 1 -0.470243 1 O s 9 -0.328421 1 O pz + 2 0.273054 1 O s 16 0.132913 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.186357185490 -0.000000000000 -0.000000000000 + -0.000000000000 2.194675263540 -0.285949638583 + -0.000000000000 -0.285949638583 3.991681921950 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.118899 0.060071 0.060071 -0.001243 + 1 0 0 1 -0.807689 -0.398133 -0.398133 -0.011423 + + 2 2 0 0 -5.323913 -2.661956 -2.661956 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.210371 -3.583343 -3.583343 3.956316 + 2 0 1 1 0.189112 -0.062364 -0.062364 0.313839 + 2 0 0 2 -4.431245 -3.200819 -3.200819 1.970393 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031638 0.215786 -0.000000 0.007710 -0.025979 + 2 H -0.000000 1.525322 -0.659019 0.000000 -0.021202 0.011914 + 3 H -0.000000 -1.273460 -1.078693 0.000000 0.013492 0.014065 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.725665 + Kin. energy (a.u.): 3 0.000589 + Pot. energy (a.u.): 3 -76.408075 + Tot. energy (a.u.): 3 -76.407486 + Target temp. (K) : 3 200.00 + Current temp. (K) : 3 124.09 + Dipole (a.u.) : 3 1.222493E-11 1.188989E-01 -8.076894E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 1.2 + Time prior to 1st pass: 1.2 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4080749807 -8.57D+01 4.92D-07 9.81D-11 1.3 + d= 0,ls=0.0,diis 2 -76.4080749807 -9.34D-12 2.70D-07 2.60D-11 1.3 + + + Total DFT energy = -76.408074980737 + One electron energy = -123.302181268293 + Coulomb energy = 46.965747020946 + Exchange-Corr. energy = -9.364295106056 + Nuclear repulsion energy = 9.292654372665 + + Numeric. integr. density = 10.000000928305 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913400D+01 + MO Center= 9.9D-15, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992835 1 O s 2 0.026248 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.006686D+00 + MO Center= -7.1D-13, 1.6D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468546 1 O s 6 0.429858 1 O s + 1 -0.208958 1 O s 16 0.144622 2 H s + 18 0.143007 3 H s 5 -0.129846 1 O pz + 9 -0.058180 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.268042D-01 + MO Center= -2.1D-13, 1.3D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514780 1 O py 8 0.262584 1 O py + 16 0.239760 2 H s 18 -0.239584 3 H s + 17 0.136308 2 H s 19 -0.136822 3 H s + 5 0.075422 1 O pz 14 -0.068648 1 O dyz + 9 0.038830 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.719985D-01 + MO Center= 1.3D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.549343 1 O pz 6 0.410966 1 O s + 9 0.371191 1 O pz 2 0.177169 1 O s + 16 -0.140529 2 H s 18 -0.141216 3 H s + 19 -0.108437 3 H s 17 -0.107397 2 H s + 1 -0.088043 1 O s 4 -0.080978 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.925239D-01 + MO Center= -3.7D-12, -1.4D-02, 9.3D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644014 1 O px 7 0.506618 1 O px + 12 -0.062293 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.860503D-02 + MO Center= -5.8D-12, 7.8D-02, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.307310 1 O s 19 -0.998295 3 H s + 17 -0.985033 2 H s 9 -0.466988 1 O pz + 5 -0.266574 1 O pz 2 0.117575 1 O s + 1 -0.101957 1 O s 18 -0.091326 3 H s + 16 -0.088574 2 H s 8 0.063627 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.559315D-01 + MO Center= -5.4D-14, 9.8D-02, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.335175 2 H s 19 -1.314370 3 H s + 8 -0.764109 1 O py 4 -0.401531 1 O py + 9 -0.109573 1 O pz 16 0.098544 2 H s + 18 -0.098975 3 H s 5 -0.058300 1 O pz + 14 0.032798 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.854479D-01 + MO Center= -1.7D-13, -9.4D-03, -1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.856774 3 H s 16 0.828529 2 H s + 19 0.597472 3 H s 17 -0.569390 2 H s + 8 -0.517495 1 O py 14 -0.327354 1 O dyz + 4 -0.153755 1 O py 9 -0.070009 1 O pz + 15 -0.048848 1 O dzz 13 0.047135 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.779712D-01 + MO Center= -1.9D-10, -7.6D-03, 1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.856808 1 O pz 9 -0.641729 1 O pz + 16 0.516044 2 H s 18 0.489119 3 H s + 17 -0.380597 2 H s 19 -0.372532 3 H s + 6 -0.354821 1 O s 13 0.201880 1 O dyy + 2 0.143601 1 O s 4 -0.127486 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.908311D-01 + MO Center= 3.3D-10, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038339 1 O px 3 0.959807 1 O px + 12 0.027574 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.992874D-01 + MO Center= -1.0D-10, 3.5D-03, -4.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.256334 1 O s 2 -0.801575 1 O s + 16 0.708487 2 H s 18 0.691841 3 H s + 9 0.673487 1 O pz 19 -0.512382 3 H s + 17 -0.507371 2 H s 10 -0.344023 1 O dxx + 5 -0.277897 1 O pz 15 -0.248893 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.072027D+00 + MO Center= -3.1D-14, -5.7D-03, 7.3D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.620872 1 O py 4 -0.986194 1 O py + 17 -0.985742 2 H s 19 0.975982 3 H s + 9 0.243745 1 O pz 5 -0.146050 1 O pz + 16 0.050624 2 H s 18 -0.037820 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.194049D+00 + MO Center= -3.1D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.707136 1 O s 2 -1.490679 1 O s + 9 -1.076228 1 O pz 17 -0.825655 2 H s + 19 -0.810312 3 H s 13 -0.653974 1 O dyy + 15 -0.398760 1 O dzz 5 0.380095 1 O pz + 16 -0.331350 2 H s 18 -0.332784 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.726663D+00 + MO Center= -4.4D-15, -2.4D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.975549 1 O dzz 13 -0.546004 1 O dyy + 14 -0.461527 1 O dyz 10 -0.360816 1 O dxx + 6 -0.268791 1 O s 9 0.146563 1 O pz + 2 0.092934 1 O s 16 0.087261 2 H s + 18 0.087473 3 H s 17 0.046054 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.740871D+00 + MO Center= 3.1D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714750 1 O dxy 12 0.244197 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777416D+00 + MO Center= 1.7D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713396 1 O dxz 11 -0.243979 1 O dxy + 7 0.035164 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.306830D+00 + MO Center= -1.6D-13, -2.8D-03, 3.9D-05, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.616392 1 O s 10 -1.135187 1 O dxx + 18 -0.859457 3 H s 16 -0.845957 2 H s + 9 -0.754828 1 O pz 13 0.741912 1 O dyy + 2 -0.511231 1 O s 14 0.224611 1 O dyz + 17 -0.160742 2 H s 19 -0.155499 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.615880D+00 + MO Center= -7.6D-14, -8.1D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.147973 1 O dyz 16 0.983259 2 H s + 18 -0.955492 3 H s 8 -0.888690 1 O py + 13 -0.334733 1 O dyy 15 0.325551 1 O dzz + 9 -0.119873 1 O pz 19 0.032280 3 H s + 6 -0.026146 1 O s 17 -0.025398 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.564523D+00 + MO Center= -7.0D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.744438 1 O s 10 -1.580657 1 O dxx + 15 -1.560079 1 O dzz 13 -1.542723 1 O dyy + 17 -0.576880 2 H s 19 -0.571646 3 H s + 1 -0.470243 1 O s 9 -0.328421 1 O pz + 2 0.273054 1 O s 16 0.132913 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.186357185490 -0.000000000000 -0.000000000000 + -0.000000000000 2.194675263540 -0.285949638583 + -0.000000000000 -0.285949638583 3.991681921950 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.118905 0.060074 0.060074 -0.001243 + 1 0 0 1 -0.807688 -0.398133 -0.398133 -0.011423 + + 2 2 0 0 -5.323914 -2.661957 -2.661957 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.210374 -3.583345 -3.583345 3.956316 + 2 0 1 1 0.189110 -0.062365 -0.062365 0.313839 + 2 0 0 2 -4.431249 -3.200821 -3.200821 1.970393 + + + Parallel integral file used 4 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857239 doubles + Available MA space size is 26212692 doubles + Length of a trial vector is 70 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1239500 doubles + Estimated peak MA usage is 3000 doubles + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.293 0.069 9.827 + 2 1 4 6 a -0.372 0.069 11.989 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 2 0 0.28E+00 0.10+100 0.2 + 2 6 0 0.35E-01 0.16E-01 0.2 + 3 10 0 0.51E-02 0.53E-03 0.2 + 4 14 0 0.14E-02 0.86E-05 0.2 + 5 18 1 0.45E-01 0.15E-01 0.2 + 6 20 1 0.45E-02 0.51E-03 0.2 + 7 22 1 0.34E-03 0.32E-05 0.2 + 8 24 2 0.41E-04 0.44E-07 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -76.408074980737 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.298737945 a.u. 8.1291 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.27703 Y -0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.01047 XZ 0.07438 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0152848025 + Electric Quadrupole 0.0000000008 + Magnetic Dipole 0.0000001095 + Total Oscillator Strength 0.0152849128 + + Occ. 5 a --- Virt. 6 a -1.00004 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.375088919 a.u. 10.2067 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00429 Y 0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.24605 XZ -0.03511 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000046109 + Electric Quadrupole 0.0000000174 + Magnetic Dipole 0.0000003224 + Total Oscillator Strength 0.0000049507 + + Occ. 5 a --- Virt. 7 a 0.99946 X + + Target root = 1 + Target symmetry = none + Ground state energy = -76.408074980737 + Excitation energy = 0.298737944893 + Excited state energy = -76.109337035844 + + stored tddft:energy -76.109337035844135 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145465 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775755 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4081680634 -8.57D+01 3.01D-04 1.73D-05 3.1 + d= 0,ls=0.0,diis 2 -76.4081704389 -2.38D-06 1.61D-04 8.54D-06 3.1 + d= 0,ls=0.0,diis 3 -76.4081697771 6.62D-07 9.57D-05 1.62D-05 3.1 + d= 0,ls=0.0,diis 4 -76.4081711796 -1.40D-06 1.77D-06 1.91D-09 3.1 + d= 0,ls=0.0,diis 5 -76.4081711798 -1.97D-10 4.77D-07 1.69D-10 3.2 + + + Total DFT energy = -76.408171179754 + One electron energy = -123.279841107993 + Coulomb energy = 46.953936430828 + Exchange-Corr. energy = -9.362988025458 + Nuclear repulsion energy = 9.280721522868 + + Numeric. integr. density = 10.000000858074 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913441D+01 + MO Center= 2.1D-14, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992837 1 O s 2 0.026248 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.006427D+00 + MO Center= -8.9D-13, 1.6D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468489 1 O s 6 0.430231 1 O s + 1 -0.208934 1 O s 16 0.144656 2 H s + 18 0.142597 3 H s 5 -0.129956 1 O pz + 9 -0.058431 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.256679D-01 + MO Center= -3.0D-13, 1.3D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514799 1 O py 8 0.263148 1 O py + 16 0.239495 2 H s 18 -0.239260 3 H s + 17 0.136908 2 H s 19 -0.137561 3 H s + 5 0.075141 1 O pz 14 -0.068800 1 O dyz + 9 0.038868 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.726405D-01 + MO Center= 1.6D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.548751 1 O pz 6 0.411764 1 O s + 9 0.370338 1 O pz 2 0.177673 1 O s + 18 -0.141761 3 H s 16 -0.140874 2 H s + 19 -0.109073 3 H s 17 -0.107735 2 H s + 1 -0.088279 1 O s 4 -0.080729 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.925422D-01 + MO Center= -3.8D-12, -1.4D-02, 9.4D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644079 1 O px 7 0.506545 1 O px + 12 -0.062331 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.818512D-02 + MO Center= -5.8D-12, 7.5D-02, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.303341 1 O s 19 -0.998426 3 H s + 17 -0.981421 2 H s 9 -0.468679 1 O pz + 5 -0.267965 1 O pz 2 0.117437 1 O s + 1 -0.101738 1 O s 18 -0.091777 3 H s + 16 -0.088229 2 H s 8 0.062284 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.554052D-01 + MO Center= -1.3D-13, 1.0D-01, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.335766 2 H s 19 -1.309120 3 H s + 8 -0.762781 1 O py 4 -0.402139 1 O py + 9 -0.108270 1 O pz 18 -0.099989 3 H s + 16 0.099450 2 H s 5 -0.058011 1 O pz + 14 0.032563 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.833878D-01 + MO Center= -1.4D-13, -1.5D-02, -1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.859672 3 H s 16 0.824446 2 H s + 19 0.607344 3 H s 17 -0.571957 2 H s + 8 -0.511529 1 O py 14 -0.326474 1 O dyz + 4 -0.152592 1 O py 9 -0.067224 1 O pz + 15 -0.048534 1 O dzz 13 0.046429 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.775575D-01 + MO Center= -1.8D-10, -3.7D-03, 1.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.857958 1 O pz 9 -0.645132 1 O pz + 16 0.517429 2 H s 18 0.483777 3 H s + 17 -0.382542 2 H s 19 -0.372372 3 H s + 6 -0.352060 1 O s 13 0.200630 1 O dyy + 2 0.144214 1 O s 4 -0.127695 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.907558D-01 + MO Center= 3.2D-10, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038371 1 O px 3 0.959763 1 O px + 12 0.027726 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.996454D-01 + MO Center= -1.0D-10, 2.7D-03, -4.4D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.277641 1 O s 2 -0.809838 1 O s + 16 0.709805 2 H s 18 0.688963 3 H s + 9 0.665350 1 O pz 19 -0.518187 3 H s + 17 -0.511719 2 H s 10 -0.346609 1 O dxx + 5 -0.273024 1 O pz 15 -0.249988 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.071377D+00 + MO Center= -2.1D-14, -4.2D-03, 7.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.617935 1 O py 4 -0.985756 1 O py + 17 -0.984603 2 H s 19 0.971802 3 H s + 9 0.244046 1 O pz 5 -0.145847 1 O pz + 16 0.052252 2 H s 18 -0.035951 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.195057D+00 + MO Center= -3.2D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.695583 1 O s 2 -1.484941 1 O s + 9 -1.082229 1 O pz 17 -0.821987 2 H s + 19 -0.802642 3 H s 13 -0.653998 1 O dyy + 15 -0.399158 1 O dzz 5 0.380989 1 O pz + 18 -0.339390 3 H s 16 -0.337623 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.725858D+00 + MO Center= 5.0D-14, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.974430 1 O dzz 13 -0.551707 1 O dyy + 14 -0.462854 1 O dyz 10 -0.354224 1 O dxx + 6 -0.267179 1 O s 9 0.146426 1 O pz + 2 0.092615 1 O s 16 0.086343 2 H s + 18 0.086611 3 H s 17 0.046012 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.741458D+00 + MO Center= 3.4D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715188 1 O dxy 12 0.241101 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777188D+00 + MO Center= 2.0D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713831 1 O dxz 11 -0.240877 1 O dxy + 7 0.035267 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.305070D+00 + MO Center= -2.6D-13, -3.4D-03, -9.3D-04, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.615404 1 O s 10 -1.137055 1 O dxx + 18 -0.859617 3 H s 16 -0.842365 2 H s + 9 -0.757502 1 O pz 13 0.734432 1 O dyy + 2 -0.512830 1 O s 14 0.225632 1 O dyz + 17 -0.161455 2 H s 19 -0.154679 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.613096D+00 + MO Center= -1.9D-13, -7.5D-03, 6.8D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.145188 1 O dyz 16 0.983276 2 H s + 18 -0.947792 3 H s 8 -0.881420 1 O py + 13 -0.336661 1 O dyy 15 0.324906 1 O dzz + 9 -0.115377 1 O pz 19 0.036223 3 H s + 6 -0.033449 1 O s 17 -0.027437 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.563177D+00 + MO Center= -7.0D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.739954 1 O s 10 -1.580567 1 O dxx + 15 -1.558836 1 O dzz 13 -1.541477 1 O dyy + 17 -0.575799 2 H s 19 -0.569098 3 H s + 1 -0.470046 1 O s 9 -0.329654 1 O pz + 2 0.274171 1 O s 16 0.131945 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.201284171408 -0.000000000000 -0.000000000001 + -0.000000000000 2.218393026286 -0.284796374142 + -0.000000000001 -0.284796374142 3.982891145122 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.119025 0.060152 0.060152 -0.001280 + 1 0 0 1 -0.810081 -0.396684 -0.396684 -0.016712 + + 2 2 0 0 -5.325946 -2.662973 -2.662973 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.220523 -3.584059 -3.584059 3.947596 + 2 0 1 1 0.187607 -0.062624 -0.062624 0.312855 + 2 0 0 2 -4.424311 -3.207976 -3.207976 1.991641 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031634 0.216458 -0.000000 0.008377 -0.023598 + 2 H -0.000000 1.523730 -0.663955 0.000000 -0.020907 0.011223 + 3 H -0.000000 -1.271942 -1.084422 0.000000 0.012530 0.012375 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.967554 + Kin. energy (a.u.): 4 0.000688 + Pot. energy (a.u.): 4 -76.408171 + Tot. energy (a.u.): 4 -76.407483 + Target temp. (K) : 4 200.00 + Current temp. (K) : 4 144.85 + Dipole (a.u.) : 4 1.249748E-11 1.190246E-01 -8.100810E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3.3 + Time prior to 1st pass: 3.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145463 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 7 Max. recs in file = 775745 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.89 12888492 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4082963381 -8.57D+01 3.70D-04 2.58D-05 3.4 + d= 0,ls=0.0,diis 2 -76.4082994357 -3.10D-06 2.29D-04 1.73D-05 3.4 + d= 0,ls=0.0,diis 3 -76.4082980660 1.37D-06 1.37D-04 3.31D-05 3.4 + d= 0,ls=0.0,diis 4 -76.4083009343 -2.87D-06 1.95D-06 3.27D-09 3.4 + d= 0,ls=0.0,diis 5 -76.4083009347 -3.41D-10 5.31D-07 1.80D-10 3.4 + + + Total DFT energy = -76.408300934676 + One electron energy = -123.246631878132 + Coulomb energy = 46.936746885981 + Exchange-Corr. energy = -9.361057299018 + Nuclear repulsion energy = 9.262641356492 + + Numeric. integr. density = 10.000000803860 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913493D+01 + MO Center= 4.0D-14, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992840 1 O s 2 0.026246 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.005883D+00 + MO Center= -6.6D-13, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468457 1 O s 6 0.430910 1 O s + 1 -0.208929 1 O s 16 0.144506 2 H s + 18 0.142080 3 H s 5 -0.129933 1 O pz + 9 -0.058730 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.242837D-01 + MO Center= -3.1D-13, 1.2D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514720 1 O py 8 0.263818 1 O py + 16 0.239174 2 H s 18 -0.238884 3 H s + 19 -0.138424 3 H s 17 0.137658 2 H s + 5 0.074878 1 O pz 14 -0.068931 1 O dyz + 9 0.038920 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.732426D-01 + MO Center= 1.0D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.548085 1 O pz 6 0.412483 1 O s + 9 0.369446 1 O pz 2 0.178142 1 O s + 18 -0.142356 3 H s 16 -0.141296 2 H s + 19 -0.109866 3 H s 17 -0.108273 2 H s + 1 -0.088499 1 O s 4 -0.080483 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.925126D-01 + MO Center= -5.5D-13, -1.4D-02, 9.4D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644159 1 O px 7 0.506460 1 O px + 12 -0.062311 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.759282D-02 + MO Center= -3.1D-13, 7.2D-02, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.297973 1 O s 19 -0.997624 3 H s + 17 -0.977447 2 H s 9 -0.470434 1 O pz + 5 -0.269638 1 O pz 2 0.117371 1 O s + 1 -0.101491 1 O s 18 -0.092387 3 H s + 16 -0.088150 2 H s 8 0.061194 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.546537D-01 + MO Center= -3.2D-13, 1.1D-01, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.334465 2 H s 19 -1.302890 3 H s + 8 -0.761099 1 O py 4 -0.402956 1 O py + 9 -0.107053 1 O pz 18 -0.101210 3 H s + 16 0.100596 2 H s 5 -0.057790 1 O pz + 14 0.032267 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.810550D-01 + MO Center= 3.6D-13, -1.9D-02, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.861820 3 H s 16 0.821045 2 H s + 19 0.618613 3 H s 17 -0.577251 2 H s + 8 -0.502842 1 O py 14 -0.325596 1 O dyz + 4 -0.152106 1 O py 9 -0.064343 1 O pz + 15 -0.048262 1 O dzz 13 0.045878 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.767144D-01 + MO Center= 4.2D-12, 2.5D-03, 1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.853826 1 O pz 9 -0.636433 1 O pz + 16 0.530829 2 H s 18 0.491406 3 H s + 17 -0.393751 2 H s 19 -0.381754 3 H s + 6 -0.326947 1 O s 13 0.197743 1 O dyy + 2 0.131047 1 O s 4 -0.127053 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.906845D-01 + MO Center= -4.4D-12, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038409 1 O px 3 0.959711 1 O px + 12 0.027887 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.996684D-01 + MO Center= 4.0D-12, -9.0D-04, -2.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.307085 1 O s 2 -0.820864 1 O s + 16 0.700979 2 H s 18 0.677408 3 H s + 9 0.667863 1 O pz 19 -0.517752 3 H s + 17 -0.510110 2 H s 10 -0.348934 1 O dxx + 5 -0.283563 1 O pz 15 -0.252857 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.070553D+00 + MO Center= 1.3D-13, -3.1D-03, 7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.614930 1 O py 4 -0.985091 1 O py + 17 -0.981638 2 H s 19 0.966182 3 H s + 9 0.244095 1 O pz 5 -0.145625 1 O pz + 16 0.052658 2 H s 18 -0.033602 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.195993D+00 + MO Center= -3.6D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.681004 1 O s 2 -1.478469 1 O s + 9 -1.088352 1 O pz 17 -0.816779 2 H s + 19 -0.794266 3 H s 13 -0.653883 1 O dyy + 15 -0.399601 1 O dzz 5 0.382434 1 O pz + 18 -0.346122 3 H s 16 -0.344114 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.725203D+00 + MO Center= 1.8D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973227 1 O dzz 13 -0.557539 1 O dyy + 14 -0.464178 1 O dyz 10 -0.347493 1 O dxx + 6 -0.264986 1 O s 9 0.146081 1 O pz + 2 0.092178 1 O s 16 0.085254 2 H s + 18 0.085570 3 H s 17 0.045824 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.742189D+00 + MO Center= 1.3D-14, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715578 1 O dxy 12 0.238308 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777060D+00 + MO Center= 1.0D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714220 1 O dxz 11 -0.238081 1 O dxy + 7 0.035357 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.302590D+00 + MO Center= -3.4D-13, -4.0D-03, -1.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.611841 1 O s 10 -1.138625 1 O dxx + 18 -0.858238 3 H s 16 -0.837840 2 H s + 9 -0.759174 1 O pz 13 0.726729 1 O dyy + 2 -0.514458 1 O s 14 0.225693 1 O dyz + 17 -0.161473 2 H s 19 -0.153377 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.609147D+00 + MO Center= -4.0D-13, -7.0D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.141205 1 O dyz 16 0.981325 2 H s + 18 -0.939430 3 H s 8 -0.872840 1 O py + 13 -0.337950 1 O dyy 15 0.324037 1 O dzz + 9 -0.111205 1 O pz 19 0.040480 3 H s + 6 -0.039547 1 O s 17 -0.030132 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.561499D+00 + MO Center= -1.1D-14, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.733901 1 O s 10 -1.580410 1 O dxx + 15 -1.557295 1 O dzz 13 -1.539787 1 O dyy + 17 -0.574055 2 H s 19 -0.566128 3 H s + 1 -0.469784 1 O s 9 -0.330851 1 O pz + 2 0.275682 1 O s 16 0.130481 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.224523032072 -0.000000000000 -0.000000000001 + -0.000000000000 2.245155828099 -0.283405565706 + -0.000000000001 -0.283405565706 3.979367203973 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.119206 0.060148 0.060148 -0.001091 + 1 0 0 1 -0.812558 -0.394954 -0.394954 -0.022649 + + 2 2 0 0 -5.328919 -2.664460 -2.664460 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.230116 -3.587101 -3.587101 3.944087 + 2 0 1 1 0.186021 -0.062841 -0.062841 0.311703 + 2 0 0 2 -4.417442 -3.216532 -3.216532 2.015621 + + + Parallel integral file used 4 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 5.0 434 + H 0.35 45 6.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031658 0.217212 -0.000000 0.008717 -0.020470 + 2 H -0.000000 1.523274 -0.669513 0.000000 -0.019891 0.010161 + 3 H -0.000000 -1.271104 -1.090836 0.000000 0.011174 0.010309 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.209442 + Kin. energy (a.u.): 5 0.000819 + Pot. energy (a.u.): 5 -76.408301 + Tot. energy (a.u.): 5 -76.407482 + Target temp. (K) : 5 200.00 + Current temp. (K) : 5 172.36 + Dipole (a.u.) : 5 1.176054E-12 1.192061E-01 -8.125576E-01 + + + NWChem Property Module + ---------------------- + + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 3.6 + Time prior to 1st pass: 3.6 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145463 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775745 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4083005866 -8.57D+01 1.23D-07 5.14D-12 3.7 + d= 0,ls=0.0,diis 2 -76.4083005866 -6.11D-13 2.59D-08 3.08D-13 3.7 + + + Total DFT energy = -76.408300586614 + One electron energy = -123.246638500641 + Coulomb energy = 46.936754770942 + Exchange-Corr. energy = -9.361058213407 + Nuclear repulsion energy = 9.262641356492 + + Numeric. integr. density = 10.000000392115 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913494D+01 + MO Center= 3.1D-14, -1.7D-02, 1.1D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992840 1 O s 2 0.026246 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.005883D+00 + MO Center= 3.2D-12, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468457 1 O s 6 0.430910 1 O s + 1 -0.208929 1 O s 16 0.144506 2 H s + 18 0.142080 3 H s 5 -0.129933 1 O pz + 9 -0.058730 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.242837D-01 + MO Center= 1.5D-13, 1.2D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514719 1 O py 8 0.263818 1 O py + 16 0.239174 2 H s 18 -0.238884 3 H s + 19 -0.138424 3 H s 17 0.137658 2 H s + 5 0.074878 1 O pz 14 -0.068931 1 O dyz + 9 0.038920 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.732426D-01 + MO Center= 5.5D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.548085 1 O pz 6 0.412483 1 O s + 9 0.369445 1 O pz 2 0.178142 1 O s + 18 -0.142356 3 H s 16 -0.141296 2 H s + 19 -0.109866 3 H s 17 -0.108273 2 H s + 1 -0.088499 1 O s 4 -0.080483 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.925128D-01 + MO Center= -8.5D-12, -1.4D-02, 9.4D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644159 1 O px 7 0.506460 1 O px + 12 -0.062312 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.759259D-02 + MO Center= -4.9D-13, 7.2D-02, -6.2D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.297974 1 O s 19 -0.997624 3 H s + 17 -0.977449 2 H s 9 -0.470435 1 O pz + 5 -0.269638 1 O pz 2 0.117370 1 O s + 1 -0.101491 1 O s 18 -0.092387 3 H s + 16 -0.088150 2 H s 8 0.061195 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.546535D-01 + MO Center= -2.4D-13, 1.1D-01, -5.6D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.334465 2 H s 19 -1.302891 3 H s + 8 -0.761099 1 O py 4 -0.402956 1 O py + 9 -0.107054 1 O pz 18 -0.101210 3 H s + 16 0.100596 2 H s 5 -0.057791 1 O pz + 14 0.032267 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.810548D-01 + MO Center= 8.9D-13, -1.9D-02, -1.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.861819 3 H s 16 0.821046 2 H s + 19 0.618612 3 H s 17 -0.577251 2 H s + 8 -0.502843 1 O py 14 -0.325596 1 O dyz + 4 -0.152106 1 O py 9 -0.064344 1 O pz + 15 -0.048262 1 O dzz 13 0.045878 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.767145D-01 + MO Center= 2.4D-11, 2.5D-03, 1.4D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.853824 1 O pz 9 -0.636427 1 O pz + 16 0.530834 2 H s 18 0.491414 3 H s + 17 -0.393754 2 H s 19 -0.381760 3 H s + 6 -0.326936 1 O s 13 0.197742 1 O dyy + 2 0.131040 1 O s 4 -0.127052 1 O py + + Vector 10 Occ=0.000000D+00 E= 8.906844D-01 + MO Center= -1.9D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038410 1 O px 3 0.959711 1 O px + 12 0.027886 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.996686D-01 + MO Center= 3.5D-12, -9.0D-04, -2.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.307089 1 O s 2 -0.820866 1 O s + 16 0.700974 2 H s 18 0.677404 3 H s + 9 0.667869 1 O pz 19 -0.517748 3 H s + 17 -0.510107 2 H s 10 -0.348934 1 O dxx + 5 -0.283571 1 O pz 15 -0.252858 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.070553D+00 + MO Center= 1.4D-12, -3.1D-03, 7.5D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.614930 1 O py 4 -0.985092 1 O py + 17 -0.981637 2 H s 19 0.966182 3 H s + 9 0.244093 1 O pz 5 -0.145624 1 O pz + 16 0.052657 2 H s 18 -0.033603 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.195993D+00 + MO Center= -7.3D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.681003 1 O s 2 -1.478469 1 O s + 9 -1.088352 1 O pz 17 -0.816778 2 H s + 19 -0.794266 3 H s 13 -0.653883 1 O dyy + 15 -0.399601 1 O dzz 5 0.382435 1 O pz + 18 -0.346122 3 H s 16 -0.344114 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.725203D+00 + MO Center= -6.9D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.973227 1 O dzz 13 -0.557539 1 O dyy + 14 -0.464178 1 O dyz 10 -0.347494 1 O dxx + 6 -0.264985 1 O s 9 0.146081 1 O pz + 2 0.092177 1 O s 16 0.085253 2 H s + 18 0.085570 3 H s 17 0.045824 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.742189D+00 + MO Center= -2.5D-12, -1.7D-02, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715578 1 O dxy 12 0.238310 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777060D+00 + MO Center= 2.5D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714219 1 O dxz 11 -0.238082 1 O dxy + 7 0.035357 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.302590D+00 + MO Center= 9.8D-14, -4.0D-03, -1.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.611840 1 O s 10 -1.138625 1 O dxx + 18 -0.858238 3 H s 16 -0.837841 2 H s + 9 -0.759174 1 O pz 13 0.726730 1 O dyy + 2 -0.514459 1 O s 14 0.225693 1 O dyz + 17 -0.161473 2 H s 19 -0.153377 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.609147D+00 + MO Center= -3.3D-13, -7.0D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.141205 1 O dyz 16 0.981325 2 H s + 18 -0.939430 3 H s 8 -0.872840 1 O py + 13 -0.337950 1 O dyy 15 0.324037 1 O dzz + 9 -0.111205 1 O pz 19 0.040480 3 H s + 6 -0.039546 1 O s 17 -0.030132 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.561499D+00 + MO Center= -5.8D-13, -1.7D-02, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.733901 1 O s 10 -1.580410 1 O dxx + 15 -1.557294 1 O dzz 13 -1.539786 1 O dyy + 17 -0.574055 2 H s 19 -0.566128 3 H s + 1 -0.469784 1 O s 9 -0.330851 1 O pz + 2 0.275682 1 O s 16 0.130481 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.224523032072 -0.000000000000 -0.000000000001 + -0.000000000000 2.245155828099 -0.283405565706 + -0.000000000001 -0.283405565706 3.979367203973 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 -0.000000 + 1 0 1 0 0.119205 0.060148 0.060148 -0.001091 + 1 0 0 1 -0.812556 -0.394953 -0.394953 -0.022649 + + 2 2 0 0 -5.328918 -2.664459 -2.664459 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.230117 -3.587102 -3.587102 3.944087 + 2 0 1 1 0.186021 -0.062841 -0.062841 0.311703 + 2 0 0 2 -4.417442 -3.216531 -3.216531 2.015621 + + + Parallel integral file used 4 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = -0.0001091 Z = -0.0022649 + + Dipole moment 0.8212535936 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1192051502 DMYEFC 0.0000000000 + DMZ -0.8125562117 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8212535936 A.U. + + Dipole moment 2.0874341989 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3029915597 DMYEFC 0.0000000000 + DMZ -2.0653274921 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.0874341989 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 70 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145463 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 3.5221797897463961E-007 + + +Iterative solution of linear equations + No. of variables 70 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 4.0 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 9.49D-02 4.2 + 2 6 6.55D-03 4.4 + 3 9 9.77D-05 4.5 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./qmd_tddft.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 374.7120 -0.0000 0.0000 + -0.0000 398.8450 1.2895 + 0.0000 1.2895 390.3093 + + Paramagnetic + -69.7541 -0.0000 -0.0000 + -0.0000 -45.4069 4.9656 + -0.0000 4.9656 -65.9165 + + Total Shielding Tensor + 304.9579 -0.0000 0.0000 + -0.0000 353.4381 6.2552 + 0.0000 6.2552 324.3928 + + isotropic = 327.5962 + anisotropy = 40.6975 + + Principal Components and Axis System + 1 2 3 + 354.7279 323.1029 304.9579 + + 1 -0.0000 0.0000 1.0000 + 2 0.9794 -0.2020 0.0000 + 3 0.2020 0.9794 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 4.5 + Time prior to 1st pass: 4.5 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145463 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775745 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4084411340 -8.56D+01 4.33D-04 3.62D-05 4.6 + d= 0,ls=0.0,diis 2 -76.4084450522 -3.92D-06 2.92D-04 2.79D-05 4.7 + d= 0,ls=0.0,diis 3 -76.4084428184 2.23D-06 1.74D-04 5.36D-05 4.7 + d= 0,ls=0.0,diis 4 -76.4084474622 -4.64D-06 2.42D-06 6.67D-09 4.7 + d= 0,ls=0.0,diis 5 -76.4084474628 -6.71D-10 6.29D-07 2.09D-10 4.8 + + + Total DFT energy = -76.408447462843 + One electron energy = -123.203660474653 + Coulomb energy = 46.914722140598 + Exchange-Corr. energy = -9.358566589200 + Nuclear repulsion energy = 9.239057460411 + + Numeric. integr. density = 10.000000392499 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913556D+01 + MO Center= 5.9D-14, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992843 1 O s 2 0.026244 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.005082D+00 + MO Center= -1.6D-12, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468451 1 O s 6 0.431869 1 O s + 1 -0.208943 1 O s 16 0.144177 2 H s + 18 0.141475 3 H s 5 -0.129786 1 O pz + 9 -0.059068 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.226850D-01 + MO Center= -5.2D-13, 1.2D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514552 1 O py 8 0.264576 1 O py + 16 0.238805 2 H s 18 -0.238461 3 H s + 19 -0.139394 3 H s 17 0.138543 2 H s + 5 0.074643 1 O pz 14 -0.069038 1 O dyz + 9 0.038987 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.738038D-01 + MO Center= 7.9D-13, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.547354 1 O pz 6 0.413112 1 O s + 9 0.368525 1 O pz 2 0.178571 1 O s + 18 -0.142992 3 H s 16 -0.141790 2 H s + 19 -0.110793 3 H s 17 -0.108996 2 H s + 1 -0.088700 1 O s 4 -0.080248 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.924405D-01 + MO Center= 3.6D-13, -1.4D-02, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644251 1 O px 7 0.506362 1 O px + 12 -0.062237 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.684493D-02 + MO Center= -4.2D-13, 7.0D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.291360 1 O s 19 -0.995911 3 H s + 17 -0.973231 2 H s 9 -0.472221 1 O pz + 5 -0.271554 1 O pz 2 0.117367 1 O s + 1 -0.101220 1 O s 18 -0.093126 3 H s + 16 -0.088329 2 H s 8 0.060394 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.536943D-01 + MO Center= -4.8D-13, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.331327 2 H s 19 -1.295895 3 H s + 8 -0.759094 1 O py 4 -0.403957 1 O py + 9 -0.105959 1 O pz 18 -0.102613 3 H s + 16 0.101959 2 H s 5 -0.057645 1 O pz + 14 0.031916 1 O dyz 6 -0.027107 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.785007D-01 + MO Center= 4.3D-13, -2.2D-02, -1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.863201 3 H s 16 0.818373 2 H s + 19 0.630917 3 H s 17 -0.585032 2 H s + 8 -0.491804 1 O py 14 -0.324735 1 O dyz + 4 -0.152219 1 O py 9 -0.061476 1 O pz + 15 -0.048032 1 O dzz 13 0.045486 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.754450D-01 + MO Center= 8.9D-13, 1.0D-02, 1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.844954 1 O pz 9 -0.617923 1 O pz + 16 0.553252 2 H s 18 0.509086 3 H s + 17 -0.412323 2 H s 19 -0.398771 3 H s + 6 -0.282768 1 O s 13 0.193213 1 O dyy + 4 -0.125649 1 O py 2 0.106489 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.906167D-01 + MO Center= -4.6D-12, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038455 1 O px 3 0.959650 1 O px + 12 0.028052 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.994104D-01 + MO Center= 8.2D-12, -6.7D-03, 4.7D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.341802 1 O s 2 -0.833447 1 O s + 16 0.683353 2 H s 9 0.678502 1 O pz + 18 0.658638 3 H s 19 -0.511795 3 H s + 17 -0.503335 2 H s 10 -0.350781 1 O dxx + 5 -0.306270 1 O pz 15 -0.256995 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.069577D+00 + MO Center= -5.5D-14, -2.5D-03, 7.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.611858 1 O py 4 -0.984228 1 O py + 17 -0.976935 2 H s 19 0.959360 3 H s + 9 0.243888 1 O pz 5 -0.145408 1 O pz + 16 0.051878 2 H s 18 -0.030927 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.196861D+00 + MO Center= -4.4D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.663729 1 O s 2 -1.471386 1 O s + 9 -1.094516 1 O pz 17 -0.810143 2 H s + 19 -0.785382 3 H s 13 -0.653613 1 O dyy + 15 -0.400094 1 O dzz 5 0.384405 1 O pz + 18 -0.352865 3 H s 16 -0.350706 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.724698D+00 + MO Center= 4.1D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.971947 1 O dzz 13 -0.563447 1 O dyy + 14 -0.465488 1 O dyz 10 -0.340688 1 O dxx + 6 -0.262258 1 O s 9 0.145535 1 O pz + 2 0.091623 1 O s 16 0.084016 2 H s + 18 0.084370 3 H s 17 0.045497 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.743044D+00 + MO Center= 4.5D-13, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715906 1 O dxy 12 0.235932 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777026D+00 + MO Center= 1.5D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714548 1 O dxz 11 -0.235701 1 O dxy + 7 0.035433 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.299468D+00 + MO Center= -5.8D-13, -4.4D-03, -2.7D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.605907 1 O s 10 -1.139900 1 O dxx + 18 -0.855404 3 H s 16 -0.832570 2 H s + 9 -0.759884 1 O pz 13 0.718933 1 O dyy + 2 -0.516071 1 O s 14 0.224701 1 O dyz + 17 -0.160816 2 H s 19 -0.151662 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.604146D+00 + MO Center= -5.8D-13, -6.6D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.136173 1 O dyz 16 0.977457 2 H s + 18 -0.930676 3 H s 8 -0.863136 1 O py + 13 -0.338570 1 O dyy 15 0.322988 1 O dzz + 9 -0.107489 1 O pz 19 0.044932 3 H s + 6 -0.044227 1 O s 17 -0.033421 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.559531D+00 + MO Center= 8.0D-14, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.726463 1 O s 10 -1.580195 1 O dxx + 15 -1.555493 1 O dzz 13 -1.537708 1 O dyy + 17 -0.571689 2 H s 19 -0.562819 3 H s + 1 -0.469465 1 O s 9 -0.332002 1 O pz + 2 0.277536 1 O s 16 0.128556 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.255345337501 -0.000000000001 -0.000000000002 + -0.000000000001 2.274588642130 -0.281672595720 + -0.000000000002 -0.281672595720 3.980756695371 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.119450 0.060058 0.060058 -0.000666 + 1 0 0 1 -0.815083 -0.392969 -0.392969 -0.029144 + + 2 2 0 0 -5.332738 -2.666369 -2.666369 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.239139 -3.592289 -3.592289 3.945439 + 2 0 1 1 0.184328 -0.062977 -0.062977 0.310282 + 2 0 0 2 -4.410678 -3.226338 -3.226338 2.041998 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031712 0.218038 0.000000 0.008716 -0.016698 + 2 H -0.000000 1.523901 -0.675628 0.000000 -0.018213 0.008756 + 3 H -0.000000 -1.270874 -1.097817 0.000000 0.009497 0.007942 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.451331 + Kin. energy (a.u.): 6 0.000965 + Pot. energy (a.u.): 6 -76.408447 + Tot. energy (a.u.): 6 -76.407482 + Target temp. (K) : 6 200.00 + Current temp. (K) : 6 203.16 + Dipole (a.u.) : 6 2.426712E-12 1.194496E-01 -8.150827E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 5.0 + Time prior to 1st pass: 5.0 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145463 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775745 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4084474629 -8.56D+01 6.81D-08 1.87D-12 5.0 + d= 0,ls=0.0,diis 2 -76.4084474629 -1.14D-13 7.30D-08 1.61D-12 5.1 + + + Total DFT energy = -76.408447462906 + One electron energy = -123.203672944112 + Coulomb energy = 46.914736660457 + Exchange-Corr. energy = -9.358568639662 + Nuclear repulsion energy = 9.239057460411 + + Numeric. integr. density = 10.000000392554 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913556D+01 + MO Center= 4.9D-14, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992843 1 O s 2 0.026244 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.005081D+00 + MO Center= 2.5D-12, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468451 1 O s 6 0.431869 1 O s + 1 -0.208943 1 O s 16 0.144178 2 H s + 18 0.141475 3 H s 5 -0.129786 1 O pz + 9 -0.059068 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.226850D-01 + MO Center= -3.7D-14, 1.2D-02, -1.1D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514552 1 O py 8 0.264576 1 O py + 16 0.238805 2 H s 18 -0.238461 3 H s + 19 -0.139394 3 H s 17 0.138543 2 H s + 5 0.074643 1 O pz 14 -0.069038 1 O dyz + 9 0.038987 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.738037D-01 + MO Center= 5.4D-12, -3.1D-02, 2.0D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.547354 1 O pz 6 0.413112 1 O s + 9 0.368525 1 O pz 2 0.178571 1 O s + 18 -0.142992 3 H s 16 -0.141790 2 H s + 19 -0.110793 3 H s 17 -0.108996 2 H s + 1 -0.088700 1 O s 4 -0.080248 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.924404D-01 + MO Center= -8.0D-12, -1.4D-02, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644251 1 O px 7 0.506362 1 O px + 12 -0.062237 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.684495D-02 + MO Center= -6.0D-13, 7.0D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.291360 1 O s 19 -0.995910 3 H s + 17 -0.973233 2 H s 9 -0.472221 1 O pz + 5 -0.271554 1 O pz 2 0.117367 1 O s + 1 -0.101220 1 O s 18 -0.093126 3 H s + 16 -0.088329 2 H s 8 0.060395 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.536943D-01 + MO Center= -3.9D-13, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.331326 2 H s 19 -1.295896 3 H s + 8 -0.759094 1 O py 4 -0.403957 1 O py + 9 -0.105960 1 O pz 18 -0.102613 3 H s + 16 0.101959 2 H s 5 -0.057645 1 O pz + 14 0.031916 1 O dyz 6 -0.027106 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.785007D-01 + MO Center= 9.6D-13, -2.2D-02, -1.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.863200 3 H s 16 0.818374 2 H s + 19 0.630916 3 H s 17 -0.585032 2 H s + 8 -0.491804 1 O py 14 -0.324735 1 O dyz + 4 -0.152219 1 O py 9 -0.061476 1 O pz + 15 -0.048032 1 O dzz 13 0.045486 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.754450D-01 + MO Center= 2.0D-11, 1.0D-02, 1.1D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.844954 1 O pz 9 -0.617922 1 O pz + 16 0.553251 2 H s 18 0.509087 3 H s + 17 -0.412323 2 H s 19 -0.398772 3 H s + 6 -0.282767 1 O s 13 0.193213 1 O dyy + 4 -0.125649 1 O py 2 0.106489 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.906168D-01 + MO Center= -1.8D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038455 1 O px 3 0.959650 1 O px + 12 0.028052 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.994104D-01 + MO Center= 7.4D-12, -6.7D-03, 4.7D-03, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.341802 1 O s 2 -0.833447 1 O s + 16 0.683352 2 H s 9 0.678502 1 O pz + 18 0.658638 3 H s 19 -0.511795 3 H s + 17 -0.503335 2 H s 10 -0.350781 1 O dxx + 5 -0.306271 1 O pz 15 -0.256995 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.069577D+00 + MO Center= 1.3D-12, -2.5D-03, 7.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.611858 1 O py 4 -0.984228 1 O py + 17 -0.976935 2 H s 19 0.959360 3 H s + 9 0.243888 1 O pz 5 -0.145407 1 O pz + 16 0.051877 2 H s 18 -0.030928 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.196861D+00 + MO Center= -8.3D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.663729 1 O s 2 -1.471386 1 O s + 9 -1.094516 1 O pz 17 -0.810143 2 H s + 19 -0.785382 3 H s 13 -0.653613 1 O dyy + 15 -0.400094 1 O dzz 5 0.384405 1 O pz + 18 -0.352865 3 H s 16 -0.350706 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.724698D+00 + MO Center= -4.9D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.971947 1 O dzz 13 -0.563447 1 O dyy + 14 -0.465488 1 O dyz 10 -0.340688 1 O dxx + 6 -0.262258 1 O s 9 0.145535 1 O pz + 2 0.091623 1 O s 16 0.084016 2 H s + 18 0.084370 3 H s 17 0.045497 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.743044D+00 + MO Center= -2.1D-12, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715906 1 O dxy 12 0.235932 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777026D+00 + MO Center= 3.2D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714548 1 O dxz 11 -0.235701 1 O dxy + 7 0.035433 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.299468D+00 + MO Center= -1.2D-13, -4.4D-03, -2.7D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.605907 1 O s 10 -1.139900 1 O dxx + 18 -0.855404 3 H s 16 -0.832570 2 H s + 9 -0.759884 1 O pz 13 0.718933 1 O dyy + 2 -0.516071 1 O s 14 0.224701 1 O dyz + 17 -0.160816 2 H s 19 -0.151662 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.604146D+00 + MO Center= -5.1D-13, -6.6D-03, 6.7D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.136173 1 O dyz 16 0.977457 2 H s + 18 -0.930676 3 H s 8 -0.863136 1 O py + 13 -0.338569 1 O dyy 15 0.322988 1 O dzz + 9 -0.107489 1 O pz 19 0.044932 3 H s + 6 -0.044227 1 O s 17 -0.033421 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.559531D+00 + MO Center= -5.2D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.726463 1 O s 10 -1.580195 1 O dxx + 15 -1.555493 1 O dzz 13 -1.537708 1 O dyy + 17 -0.571689 2 H s 19 -0.562819 3 H s + 1 -0.469465 1 O s 9 -0.332002 1 O pz + 2 0.277536 1 O s 16 0.128556 2 H s + + + center of mass + -------------- + x = 0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.255345337501 -0.000000000001 -0.000000000002 + -0.000000000001 2.274588642130 -0.281672595720 + -0.000000000002 -0.281672595720 3.980756695371 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.119449 0.060057 0.060057 -0.000666 + 1 0 0 1 -0.815082 -0.392969 -0.392969 -0.029144 + + 2 2 0 0 -5.332738 -2.666369 -2.666369 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.239140 -3.592289 -3.592289 3.945439 + 2 0 1 1 0.184328 -0.062977 -0.062977 0.310282 + 2 0 0 2 -4.410679 -3.226339 -3.226339 2.041998 + + + Parallel integral file used 4 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857239 doubles + Available MA space size is 26212692 doubles + Length of a trial vector is 70 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1239500 doubles + Estimated peak MA usage is 3000 doubles + + Reading initial trial vectors from: + ./qmd_tddft.trials + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.292 0.067 9.777 + 2 1 4 6 a -0.374 0.067 11.991 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 4 0 0.15E-02 0.10+100 0.4 + 2 8 2 0.76E-04 0.12E-05 0.4 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -76.408447462906 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.296677036 a.u. 8.0730 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.27415 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.01005 XZ -0.07367 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0148648881 + Electric Quadrupole 0.0000000008 + Magnetic Dipole 0.0000001161 + Total Oscillator Strength 0.0148650050 + + Occ. 5 a --- Virt. 6 a 1.00004 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.372531669 a.u. 10.1371 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00725 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY -0.23811 XZ -0.03296 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000130627 + Electric Quadrupole 0.0000000159 + Magnetic Dipole 0.0000003375 + Total Oscillator Strength 0.0000134161 + + Occ. 5 a --- Virt. 7 a 0.99945 X + + Target root = 1 + Target symmetry = none + Ground state energy = -76.408447462906 + Excitation energy = 0.296677036208 + Excited state energy = -76.111770426698 + + stored tddft:energy -76.111770426698186 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 5.9 + Time prior to 1st pass: 5.9 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4085843960 -8.56D+01 4.88D-04 4.73D-05 6.0 + d= 0,ls=0.0,diis 2 -76.4085891366 -4.74D-06 3.45D-04 3.89D-05 6.0 + d= 0,ls=0.0,diis 3 -76.4085859770 3.16D-06 2.06D-04 7.52D-05 6.1 + d= 0,ls=0.0,diis 4 -76.4085924965 -6.52D-06 2.99D-06 1.15D-08 6.1 + d= 0,ls=0.0,diis 5 -76.4085924976 -1.13D-09 7.29D-07 2.43D-10 6.1 + + + Total DFT energy = -76.408592497597 + One electron energy = -123.152378874571 + Coulomb energy = 46.888583347835 + Exchange-Corr. energy = -9.355601004428 + Nuclear repulsion energy = 9.210804033567 + + Numeric. integr. density = 10.000000392321 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913627D+01 + MO Center= 2.6D-14, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992847 1 O s 2 0.026242 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.004058D+00 + MO Center= -1.3D-12, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468468 1 O s 6 0.433070 1 O s + 1 -0.208976 1 O s 16 0.143684 2 H s + 18 0.140802 3 H s 5 -0.129529 1 O pz + 9 -0.059436 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.209118D-01 + MO Center= -6.4D-13, 1.2D-02, -1.1D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.514307 1 O py 8 0.265403 1 O py + 16 0.238394 2 H s 18 -0.238004 3 H s + 19 -0.140449 3 H s 17 0.139546 2 H s + 5 0.074445 1 O pz 14 -0.069122 1 O dyz + 9 0.039066 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.743250D-01 + MO Center= 1.9D-12, -3.0D-02, 2.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.546571 1 O pz 6 0.413646 1 O s + 9 0.367585 1 O pz 2 0.178958 1 O s + 18 -0.143653 3 H s 16 -0.142348 2 H s + 19 -0.111826 3 H s 17 -0.109882 2 H s + 1 -0.088882 1 O s 4 -0.080029 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.923322D-01 + MO Center= -1.2D-12, -1.4D-02, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644355 1 O px 7 0.506252 1 O px + 12 -0.062113 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.596353D-02 + MO Center= -6.4D-13, 6.9D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.283693 1 O s 19 -0.993335 3 H s + 17 -0.968897 2 H s 9 -0.474006 1 O pz + 5 -0.273666 1 O pz 2 0.117421 1 O s + 1 -0.100928 1 O s 18 -0.093959 3 H s + 16 -0.088749 2 H s 8 0.059912 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.525517D-01 + MO Center= -6.6D-13, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.326473 2 H s 19 -1.288371 3 H s + 8 -0.756803 1 O py 4 -0.405109 1 O py + 9 -0.105021 1 O pz 18 -0.104166 3 H s + 16 0.103509 2 H s 5 -0.057579 1 O pz + 14 0.031520 1 O dyz 6 -0.029078 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.757826D-01 + MO Center= 5.8D-13, -2.4D-02, -1.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.863809 3 H s 16 0.816459 2 H s + 19 0.643854 3 H s 17 -0.594981 2 H s + 8 -0.478852 1 O py 14 -0.323900 1 O dyz + 4 -0.152834 1 O py 9 -0.058722 1 O pz + 15 -0.047846 1 O dzz 13 0.045249 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.737484D-01 + MO Center= 7.0D-12, 1.9D-02, 6.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.831826 1 O pz 9 -0.592141 1 O pz + 16 0.581048 2 H s 18 0.533343 3 H s + 17 -0.435844 2 H s 19 -0.420999 3 H s + 6 -0.223908 1 O s 13 0.187105 1 O dyy + 4 -0.123585 1 O py 15 0.082363 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.905520D-01 + MO Center= -9.8D-12, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038506 1 O px 3 0.959581 1 O px + 12 0.028219 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.989563D-01 + MO Center= 9.7D-12, -1.4D-02, 4.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.378403 1 O s 2 -0.846123 1 O s + 9 0.694116 1 O pz 16 0.658574 2 H s + 18 0.634199 3 H s 19 -0.501200 3 H s + 17 -0.492298 2 H s 10 -0.351884 1 O dxx + 5 -0.337201 1 O pz 15 -0.261770 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.068478D+00 + MO Center= 2.1D-13, -2.2D-03, 8.1D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.608721 1 O py 4 -0.983198 1 O py + 17 -0.970653 2 H s 19 0.951601 3 H s + 9 0.243445 1 O pz 5 -0.145210 1 O pz + 16 0.050010 2 H s 18 -0.028071 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.197670D+00 + MO Center= -6.9D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.644180 1 O s 2 -1.463832 1 O s + 9 -1.100638 1 O pz 17 -0.802254 2 H s + 19 -0.776191 3 H s 13 -0.653184 1 O dyy + 15 -0.400637 1 O dzz 5 0.386851 1 O pz + 18 -0.359509 3 H s 16 -0.357287 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.724333D+00 + MO Center= 2.9D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.970596 1 O dzz 13 -0.569376 1 O dyy + 14 -0.466776 1 O dyz 10 -0.333868 1 O dxx + 6 -0.259061 1 O s 9 0.144802 1 O pz + 2 0.090957 1 O s 16 0.082656 2 H s + 18 0.083038 3 H s 17 0.045041 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.744000D+00 + MO Center= -2.6D-14, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716162 1 O dxy 12 0.234067 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777076D+00 + MO Center= 1.4D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714806 1 O dxz 11 -0.233834 1 O dxy + 7 0.035496 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.295805D+00 + MO Center= -7.2D-13, -4.6D-03, -3.4D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.597893 1 O s 10 -1.140894 1 O dxx + 18 -0.851256 3 H s 16 -0.826763 2 H s + 9 -0.759707 1 O pz 13 0.711166 1 O dyy + 2 -0.517622 1 O s 14 0.222604 1 O dyz + 17 -0.159531 2 H s 19 -0.149622 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.598241D+00 + MO Center= -7.9D-13, -6.2D-03, 6.6D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.130280 1 O dyz 16 0.971801 2 H s + 18 -0.921799 3 H s 8 -0.852527 1 O py + 13 -0.338522 1 O dyy 15 0.321810 1 O dzz + 9 -0.104337 1 O pz 19 0.049460 3 H s + 6 -0.047351 1 O s 17 -0.037217 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.557321D+00 + MO Center= -8.0D-14, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.717869 1 O s 10 -1.579933 1 O dxx + 15 -1.553479 1 O dzz 13 -1.535312 1 O dyy + 17 -0.568765 2 H s 19 -0.559264 3 H s + 1 -0.469100 1 O s 9 -0.333100 1 O pz + 2 0.279670 1 O s 16 0.126221 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.292782330760 -0.000000000001 -0.000000000003 + -0.000000000001 2.306233501463 -0.279509061701 + -0.000000000003 -0.279509061701 3.986548829297 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.119753 0.059879 0.059879 -0.000006 + 1 0 0 1 -0.817623 -0.390767 -0.390767 -0.036089 + + 2 2 0 0 -5.337280 -2.668640 -2.668640 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.247597 -3.599371 -3.599371 3.951144 + 2 0 1 1 0.182511 -0.062994 -0.062994 0.308500 + 2 0 0 2 -4.404048 -3.237206 -3.237206 2.070363 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031795 0.218920 -0.000000 0.008383 -0.012417 + 2 H -0.000000 1.525519 -0.682220 0.000000 -0.015973 0.007055 + 3 H -0.000000 -1.271161 -1.105229 0.000000 0.007590 0.005361 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.693219 + Kin. energy (a.u.): 7 0.001108 + Pot. energy (a.u.): 7 -76.408592 + Tot. energy (a.u.): 7 -76.407484 + Target temp. (K) : 7 200.00 + Current temp. (K) : 7 233.26 + Dipole (a.u.) : 7 2.226791E-12 1.197525E-01 -8.176233E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 6.3 + Time prior to 1st pass: 6.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4087071679 -8.56D+01 5.31D-04 5.74D-05 6.4 + d= 0,ls=0.0,diis 2 -76.4087126309 -5.46D-06 3.89D-04 4.90D-05 6.5 + d= 0,ls=0.0,diis 3 -76.4087085793 4.05D-06 2.33D-04 9.54D-05 6.5 + d= 0,ls=0.0,diis 4 -76.4087168704 -8.29D-06 3.55D-06 1.69D-08 6.5 + d= 0,ls=0.0,diis 5 -76.4087168721 -1.65D-09 8.13D-07 2.73D-10 6.6 + + + Total DFT energy = -76.408716872074 + One electron energy = -123.094480613950 + Coulomb energy = 46.859169277403 + Exchange-Corr. energy = -9.352258421702 + Nuclear repulsion energy = 9.178852886175 + + Numeric. integr. density = 10.000000390813 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913704D+01 + MO Center= 1.6D-15, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992851 1 O s 2 0.026239 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.002856D+00 + MO Center= -1.7D-12, 1.7D-02, -9.3D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468509 1 O s 6 0.434466 1 O s + 1 -0.209026 1 O s 16 0.143046 2 H s + 18 0.140085 3 H s 5 -0.129179 1 O pz + 9 -0.059826 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.190085D-01 + MO Center= -8.6D-13, 1.2D-02, -1.1D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513998 1 O py 8 0.266278 1 O py + 16 0.237949 2 H s 18 -0.237521 3 H s + 19 -0.141566 3 H s 17 0.140643 2 H s + 5 0.074293 1 O pz 14 -0.069183 1 O dyz + 9 0.039157 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.748077D-01 + MO Center= 2.4D-12, -3.0D-02, 2.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545749 1 O pz 6 0.414082 1 O s + 9 0.366638 1 O pz 2 0.179305 1 O s + 18 -0.144328 3 H s 16 -0.142961 2 H s + 19 -0.112934 3 H s 17 -0.110907 2 H s + 1 -0.089042 1 O s 4 -0.079834 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.921954D-01 + MO Center= -1.5D-12, -1.4D-02, 9.6D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644469 1 O px 7 0.506133 1 O px + 12 -0.061947 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.497362D-02 + MO Center= -8.5D-13, 6.8D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.275195 1 O s 19 -0.989974 3 H s + 17 -0.964572 2 H s 9 -0.475756 1 O pz + 5 -0.275923 1 O pz 2 0.117519 1 O s + 1 -0.100621 1 O s 18 -0.094847 3 H s + 16 -0.089386 2 H s 8 0.059763 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.512559D-01 + MO Center= -8.7D-13, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.320084 2 H s 19 -1.280570 3 H s + 8 -0.754276 1 O py 4 -0.406375 1 O py + 18 -0.105835 3 H s 16 0.105209 2 H s + 9 -0.104269 1 O pz 5 -0.057598 1 O pz + 14 0.031089 1 O dyz 6 -0.030071 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.729610D-01 + MO Center= 6.8D-13, -2.4D-02, -1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.863658 3 H s 16 0.815312 2 H s + 19 0.657008 3 H s 17 -0.606725 2 H s + 8 -0.464470 1 O py 14 -0.323098 1 O dyz + 4 -0.153842 1 O py 9 -0.056169 1 O pz + 15 -0.047704 1 O dzz 13 0.045155 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.716394D-01 + MO Center= 8.2D-12, 2.8D-02, 1.6D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.815260 1 O pz 16 0.610485 2 H s + 9 -0.561946 1 O pz 18 0.560667 3 H s + 17 -0.461714 2 H s 19 -0.445852 3 H s + 13 0.179667 1 O dyy 6 -0.155773 1 O s + 4 -0.121019 1 O py 15 0.071737 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.904900D-01 + MO Center= -1.4D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038563 1 O px 3 0.959505 1 O px + 12 0.028384 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.983983D-01 + MO Center= 1.4D-11, -2.2D-02, 9.6D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.413836 1 O s 2 -0.857650 1 O s + 9 0.711519 1 O pz 16 0.628794 2 H s + 18 0.605958 3 H s 19 -0.487195 3 H s + 17 -0.478214 2 H s 5 -0.372170 1 O pz + 10 -0.352091 1 O dxx 15 -0.266581 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.067290D+00 + MO Center= 2.5D-13, -2.5D-03, 8.4D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.605517 1 O py 4 -0.982042 1 O py + 17 -0.963004 2 H s 19 0.943181 3 H s + 9 0.242793 1 O pz 5 -0.145039 1 O pz + 16 0.047206 2 H s 18 -0.025157 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.198427D+00 + MO Center= -8.8D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.622848 1 O s 2 -1.455956 1 O s + 9 -1.106643 1 O pz 17 -0.793324 2 H s + 19 -0.766889 3 H s 13 -0.652595 1 O dyy + 15 -0.401228 1 O dzz 5 0.389704 1 O pz + 18 -0.365959 3 H s 16 -0.363751 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.724096D+00 + MO Center= 3.4D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.969186 1 O dzz 13 -0.575271 1 O dyy + 14 -0.468033 1 O dyz 10 -0.327094 1 O dxx + 6 -0.255474 1 O s 9 0.143904 1 O pz + 2 0.090189 1 O s 16 0.081207 2 H s + 18 0.081604 3 H s 17 0.044474 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.745033D+00 + MO Center= -6.4D-14, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716334 1 O dxy 12 0.232799 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777196D+00 + MO Center= 1.5D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714982 1 O dxz 11 -0.232564 1 O dxy + 7 0.035544 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.291718D+00 + MO Center= -9.6D-13, -4.7D-03, -4.1D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.588149 1 O s 10 -1.141629 1 O dxx + 18 -0.845977 3 H s 16 -0.820638 2 H s + 9 -0.758748 1 O pz 13 0.703547 1 O dyy + 2 -0.519069 1 O s 14 0.219389 1 O dyz + 17 -0.157686 2 H s 19 -0.147349 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.591608D+00 + MO Center= -1.0D-12, -5.9D-03, 6.5D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.123731 1 O dyz 16 0.964555 2 H s + 18 -0.913058 3 H s 8 -0.841258 1 O py + 13 -0.337837 1 O dyy 15 0.320557 1 O dzz + 9 -0.101830 1 O pz 19 0.053948 3 H s + 6 -0.048851 1 O s 17 -0.041416 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.554927D+00 + MO Center= -1.3D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.708381 1 O s 10 -1.579636 1 O dxx + 15 -1.551304 1 O dzz 13 -1.532673 1 O dyy + 17 -0.565366 2 H s 19 -0.555560 3 H s + 1 -0.468698 1 O s 9 -0.334138 1 O pz + 2 0.282014 1 O s 16 0.123544 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.335671907265 -0.000000000001 -0.000000000004 + -0.000000000001 2.339565533301 -0.276847206558 + -0.000000000004 -0.276847206558 3.996106373964 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.120108 0.059614 0.059614 0.000880 + 1 0 0 1 -0.820143 -0.388389 -0.388389 -0.043364 + + 2 2 0 0 -5.342402 -2.671201 -2.671201 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.255515 -3.608043 -3.608043 3.960571 + 2 0 1 1 0.180560 -0.062863 -0.062863 0.306285 + 2 0 0 2 -4.397580 -3.248912 -3.248912 2.100244 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 -0.031908 0.219844 -0.000000 0.007744 -0.007767 + 2 H -0.000000 1.528004 -0.689190 0.000000 -0.013280 0.005116 + 3 H -0.000000 -1.271860 -1.112928 0.000000 0.005536 0.002650 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.935107 + Kin. energy (a.u.): 8 0.001229 + Pot. energy (a.u.): 8 -76.408717 + Tot. energy (a.u.): 8 -76.407488 + Target temp. (K) : 8 200.00 + Current temp. (K) : 8 258.77 + Dipole (a.u.) : 8 2.866973E-12 1.201076E-01 -8.201426E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 6.7 + Time prior to 1st pass: 6.7 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4087934795 -8.56D+01 5.61D-04 6.53D-05 6.8 + d= 0,ls=0.0,diis 2 -76.4087994818 -6.00D-06 4.22D-04 5.71D-05 6.9 + d= 0,ls=0.0,diis 3 -76.4087946736 4.81D-06 2.53D-04 1.12D-04 6.9 + d= 0,ls=0.0,diis 4 -76.4088044242 -9.75D-06 4.02D-06 2.20D-08 6.9 + d= 0,ls=0.0,diis 5 -76.4088044263 -2.14D-09 8.77D-07 2.96D-10 7.0 + + + Total DFT energy = -76.408804426304 + One electron energy = -123.031820845195 + Coulomb energy = 46.827400153126 + Exchange-Corr. energy = -9.348646172633 + Nuclear repulsion energy = 9.144262438398 + + Numeric. integr. density = 10.000000387758 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913786D+01 + MO Center= -9.7D-15, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992856 1 O s 2 0.026235 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.001523D+00 + MO Center= -4.0D-12, 1.7D-02, -9.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468570 1 O s 6 0.436005 1 O s + 1 -0.209091 1 O s 16 0.142287 2 H s + 18 0.139346 3 H s 5 -0.128755 1 O pz + 9 -0.060227 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.170219D-01 + MO Center= -1.3D-12, 1.2D-02, -1.1D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513641 1 O py 8 0.267180 1 O py + 16 0.237481 2 H s 18 -0.237026 3 H s + 19 -0.142722 3 H s 17 0.141811 2 H s + 5 0.074193 1 O pz 14 -0.069224 1 O dyz + 9 0.039260 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.752549D-01 + MO Center= 9.2D-13, -3.0D-02, 2.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544902 1 O pz 6 0.414423 1 O s + 9 0.365691 1 O pz 2 0.179610 1 O s + 18 -0.145002 3 H s 16 -0.143615 2 H s + 19 -0.114087 3 H s 17 -0.112039 2 H s + 1 -0.089183 1 O s 4 -0.079667 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.920383D-01 + MO Center= 1.8D-12, -1.4D-02, 9.6D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644592 1 O px 7 0.506004 1 O px + 12 -0.061747 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.390306D-02 + MO Center= -1.0D-12, 6.8D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.266106 1 O s 19 -0.985925 3 H s + 17 -0.960374 2 H s 9 -0.477443 1 O pz + 5 -0.278269 1 O pz 2 0.117651 1 O s + 1 -0.100303 1 O s 18 -0.095751 3 H s + 16 -0.090212 2 H s 8 0.059951 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.498417D-01 + MO Center= -1.2D-12, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.312388 2 H s 19 -1.272743 3 H s + 8 -0.751564 1 O py 4 -0.407716 1 O py + 18 -0.107584 3 H s 16 0.107017 2 H s + 9 -0.103725 1 O pz 5 -0.057705 1 O pz + 14 0.030633 1 O dyz 6 -0.030075 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.700964D-01 + MO Center= 5.6D-13, -2.2D-02, -1.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.862772 3 H s 16 0.814922 2 H s + 19 0.669979 3 H s 17 -0.619862 2 H s + 8 -0.449152 1 O py 14 -0.322331 1 O dyz + 4 -0.155133 1 O py 9 -0.053890 1 O pz + 15 -0.047603 1 O dzz 13 0.045188 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.691614D-01 + MO Center= 2.6D-12, 3.7D-02, -3.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796514 1 O pz 16 0.638385 2 H s + 18 0.588059 3 H s 9 -0.530296 1 O pz + 17 -0.487561 2 H s 19 -0.471002 3 H s + 13 0.171338 1 O dyy 4 -0.118170 1 O py + 6 -0.084156 1 O s 10 -0.066870 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.904302D-01 + MO Center= -2.0D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038624 1 O px 3 0.959424 1 O px + 12 0.028543 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.978144D-01 + MO Center= 2.6D-11, -3.0D-02, 1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.446047 1 O s 2 -0.867329 1 O s + 9 0.728069 1 O pz 16 0.596534 2 H s + 18 0.576051 3 H s 19 -0.471306 3 H s + 17 -0.462577 2 H s 5 -0.407367 1 O pz + 10 -0.351463 1 O dxx 15 -0.270991 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.066048D+00 + MO Center= -3.5D-13, -3.1D-03, 8.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.602252 1 O py 4 -0.980798 1 O py + 17 -0.954252 2 H s 19 0.934380 3 H s + 9 0.241971 1 O pz 5 -0.144893 1 O pz + 16 0.043652 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.199139D+00 + MO Center= -9.2D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.600269 1 O s 2 -1.447910 1 O s + 9 -1.112460 1 O pz 17 -0.783598 2 H s + 19 -0.757665 3 H s 13 -0.651856 1 O dyy + 15 -0.401863 1 O dzz 5 0.392878 1 O pz + 18 -0.372138 3 H s 16 -0.370011 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.723970D+00 + MO Center= 8.5D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.967729 1 O dzz 13 -0.581082 1 O dyy + 14 -0.469255 1 O dyz 10 -0.320423 1 O dxx + 6 -0.251590 1 O s 9 0.142868 1 O pz + 2 0.089334 1 O s 18 0.080099 3 H s + 16 0.079699 2 H s 17 0.043816 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.746115D+00 + MO Center= 1.1D-12, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716416 1 O dxy 12 0.232191 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777374D+00 + MO Center= 1.4D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.715068 1 O dxz 11 -0.231957 1 O dxy + 7 0.035578 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.287331D+00 + MO Center= -1.5D-12, -4.7D-03, -4.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.577075 1 O s 10 -1.142132 1 O dxx + 18 -0.839778 3 H s 16 -0.814413 2 H s + 9 -0.757138 1 O pz 13 0.696182 1 O dyy + 2 -0.520376 1 O s 14 0.215085 1 O dyz + 17 -0.155366 2 H s 19 -0.144942 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.584441D+00 + MO Center= -1.3D-12, -5.7D-03, 6.5D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.116749 1 O dyz 16 0.955967 2 H s + 18 -0.904684 3 H s 8 -0.829581 1 O py + 13 -0.336565 1 O dyy 15 0.319280 1 O dzz + 9 -0.100018 1 O pz 19 0.058293 3 H s + 6 -0.048730 1 O s 17 -0.045903 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.552410D+00 + MO Center= 9.7D-14, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.698276 1 O s 10 -1.579317 1 O dxx + 15 -1.549027 1 O dzz 13 -1.529875 1 O dyy + 17 -0.561587 2 H s 19 -0.551803 3 H s + 1 -0.468272 1 O s 9 -0.335114 1 O pz + 2 0.284493 1 O s 16 0.120600 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.382704150351 -0.000000000002 -0.000000000005 + -0.000000000002 2.374008287783 -0.273642337094 + -0.000000000005 -0.273642337094 4.008695862567 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.120506 0.059266 0.059266 0.001974 + 1 0 0 1 -0.822608 -0.385884 -0.385884 -0.050840 + + 2 2 0 0 -5.347945 -2.673972 -2.673972 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.262926 -3.617959 -3.617959 3.972993 + 2 0 1 1 0.178469 -0.062558 -0.062558 0.303585 + 2 0 0 2 -4.391296 -3.261211 -3.261211 2.131125 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032047 0.220794 0.000000 0.006843 -0.002898 + 2 H -0.000000 1.531210 -0.696431 0.000000 -0.010261 0.003003 + 3 H -0.000000 -1.272860 -1.120762 0.000000 0.003418 -0.000106 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.176996 + Kin. energy (a.u.): 9 0.001313 + Pot. energy (a.u.): 9 -76.408804 + Tot. energy (a.u.): 9 -76.407492 + Target temp. (K) : 9 200.00 + Current temp. (K) : 9 276.38 + Dipole (a.u.) : 9 5.398502E-12 1.205056E-01 -8.226078E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 7.1 + Time prior to 1st pass: 7.1 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4088044263 -8.56D+01 6.77D-08 1.72D-12 7.2 + d= 0,ls=0.0,diis 2 -76.4088044263 -9.95D-14 9.91D-08 2.74D-12 7.3 + + + Total DFT energy = -76.408804426344 + One electron energy = -123.031838267220 + Coulomb energy = 46.827420431779 + Exchange-Corr. energy = -9.348649029301 + Nuclear repulsion energy = 9.144262438398 + + Numeric. integr. density = 10.000000387756 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913786D+01 + MO Center= -9.7D-15, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992856 1 O s 2 0.026235 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.001523D+00 + MO Center= -4.0D-12, 1.7D-02, -9.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468570 1 O s 6 0.436005 1 O s + 1 -0.209091 1 O s 16 0.142287 2 H s + 18 0.139346 3 H s 5 -0.128755 1 O pz + 9 -0.060227 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.170219D-01 + MO Center= -1.3D-12, 1.2D-02, -1.1D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513641 1 O py 8 0.267180 1 O py + 16 0.237481 2 H s 18 -0.237026 3 H s + 19 -0.142722 3 H s 17 0.141811 2 H s + 5 0.074193 1 O pz 14 -0.069224 1 O dyz + 9 0.039260 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.752548D-01 + MO Center= 9.2D-13, -3.0D-02, 2.0D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544902 1 O pz 6 0.414424 1 O s + 9 0.365691 1 O pz 2 0.179610 1 O s + 18 -0.145002 3 H s 16 -0.143615 2 H s + 19 -0.114087 3 H s 17 -0.112040 2 H s + 1 -0.089183 1 O s 4 -0.079667 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.920382D-01 + MO Center= 1.8D-12, -1.4D-02, 9.6D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644592 1 O px 7 0.506004 1 O px + 12 -0.061747 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.390312D-02 + MO Center= -1.0D-12, 6.8D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.266106 1 O s 19 -0.985925 3 H s + 17 -0.960374 2 H s 9 -0.477443 1 O pz + 5 -0.278269 1 O pz 2 0.117651 1 O s + 1 -0.100303 1 O s 18 -0.095751 3 H s + 16 -0.090212 2 H s 8 0.059951 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.498417D-01 + MO Center= -1.2D-12, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.312388 2 H s 19 -1.272743 3 H s + 8 -0.751564 1 O py 4 -0.407716 1 O py + 18 -0.107584 3 H s 16 0.107017 2 H s + 9 -0.103725 1 O pz 5 -0.057705 1 O pz + 14 0.030633 1 O dyz 6 -0.030075 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.700964D-01 + MO Center= 5.6D-13, -2.2D-02, -1.6D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.862772 3 H s 16 0.814922 2 H s + 19 0.669978 3 H s 17 -0.619862 2 H s + 8 -0.449152 1 O py 14 -0.322331 1 O dyz + 4 -0.155133 1 O py 9 -0.053891 1 O pz + 15 -0.047603 1 O dzz 13 0.045188 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.691615D-01 + MO Center= 2.6D-12, 3.7D-02, -3.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.796514 1 O pz 16 0.638385 2 H s + 18 0.588059 3 H s 9 -0.530296 1 O pz + 17 -0.487561 2 H s 19 -0.471002 3 H s + 13 0.171338 1 O dyy 4 -0.118170 1 O py + 6 -0.084157 1 O s 10 -0.066870 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.904302D-01 + MO Center= -2.0D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038624 1 O px 3 0.959424 1 O px + 12 0.028543 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.978144D-01 + MO Center= 2.6D-11, -3.0D-02, 1.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.446048 1 O s 2 -0.867329 1 O s + 9 0.728069 1 O pz 16 0.596534 2 H s + 18 0.576051 3 H s 19 -0.471306 3 H s + 17 -0.462577 2 H s 5 -0.407367 1 O pz + 10 -0.351463 1 O dxx 15 -0.270991 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.066048D+00 + MO Center= -3.5D-13, -3.1D-03, 8.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.602252 1 O py 4 -0.980798 1 O py + 17 -0.954252 2 H s 19 0.934380 3 H s + 9 0.241971 1 O pz 5 -0.144893 1 O pz + 16 0.043652 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.199139D+00 + MO Center= -9.2D-12, 5.8D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.600269 1 O s 2 -1.447910 1 O s + 9 -1.112460 1 O pz 17 -0.783598 2 H s + 19 -0.757665 3 H s 13 -0.651855 1 O dyy + 15 -0.401863 1 O dzz 5 0.392878 1 O pz + 18 -0.372138 3 H s 16 -0.370011 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.723970D+00 + MO Center= 8.5D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.967729 1 O dzz 13 -0.581082 1 O dyy + 14 -0.469255 1 O dyz 10 -0.320423 1 O dxx + 6 -0.251590 1 O s 9 0.142867 1 O pz + 2 0.089334 1 O s 18 0.080099 3 H s + 16 0.079699 2 H s 17 0.043816 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.746115D+00 + MO Center= 1.1D-12, -1.7D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716416 1 O dxy 12 0.232191 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777374D+00 + MO Center= 1.4D-13, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.715068 1 O dxz 11 -0.231957 1 O dxy + 7 0.035578 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.287331D+00 + MO Center= -1.5D-12, -4.7D-03, -4.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.577075 1 O s 10 -1.142132 1 O dxx + 18 -0.839778 3 H s 16 -0.814413 2 H s + 9 -0.757138 1 O pz 13 0.696182 1 O dyy + 2 -0.520376 1 O s 14 0.215085 1 O dyz + 17 -0.155366 2 H s 19 -0.144942 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.584441D+00 + MO Center= -1.3D-12, -5.7D-03, 6.5D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.116749 1 O dyz 16 0.955967 2 H s + 18 -0.904684 3 H s 8 -0.829581 1 O py + 13 -0.336565 1 O dyy 15 0.319280 1 O dzz + 9 -0.100018 1 O pz 19 0.058293 3 H s + 6 -0.048730 1 O s 17 -0.045903 2 H s + + Vector 19 Occ=0.000000D+00 E= 3.552410D+00 + MO Center= 9.7D-14, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.698276 1 O s 10 -1.579317 1 O dxx + 15 -1.549027 1 O dzz 13 -1.529875 1 O dyy + 17 -0.561587 2 H s 19 -0.551803 3 H s + 1 -0.468272 1 O s 9 -0.335114 1 O pz + 2 0.284493 1 O s 16 0.120600 2 H s + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439851 + + moments of inertia (a.u.) + ------------------ + 6.382704150351 -0.000000000002 -0.000000000005 + -0.000000000002 2.374008287783 -0.273642337094 + -0.000000000005 -0.273642337094 4.008695862567 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.120506 0.059266 0.059266 0.001974 + 1 0 0 1 -0.822607 -0.385884 -0.385884 -0.050840 + + 2 2 0 0 -5.347946 -2.673973 -2.673973 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.262927 -3.617960 -3.617960 3.972993 + 2 0 1 1 0.178469 -0.062558 -0.062558 0.303585 + 2 0 0 2 -4.391298 -3.261211 -3.261211 2.131125 + + + Parallel integral file used 4 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857239 doubles + Available MA space size is 26212692 doubles + Length of a trial vector is 70 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1239500 doubles + Estimated peak MA usage is 3000 doubles + + Reading initial trial vectors from: + ./qmd_tddft.trials + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.292 0.064 9.686 + 2 1 4 6 a -0.375 0.064 11.950 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 4 0 0.31E-02 0.10+100 0.4 + 2 8 1 0.19E-03 0.66E-05 0.4 + 3 10 2 0.28E-04 0.11E-07 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -76.408804426344 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.293027888 a.u. 7.9737 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.26858 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00962 XZ -0.07086 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0140912830 + Electric Quadrupole 0.0000000007 + Magnetic Dipole 0.0000001277 + Total Oscillator Strength 0.0140914114 + + Occ. 5 a --- Virt. 6 a 1.00004 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.367923745 a.u. 10.0117 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00801 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.22653 XZ 0.03096 + Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0000157181 + Electric Quadrupole 0.0000000139 + Magnetic Dipole 0.0000003603 + Total Oscillator Strength 0.0000160922 + + Occ. 5 a --- Virt. 7 a -0.99944 X + + Target root = 1 + Target symmetry = none + Ground state energy = -76.408804426344 + Excitation energy = 0.293027887655 + Excited state energy = -76.115776538689 + + stored tddft:energy -76.115776538689047 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 8.3 + Time prior to 1st pass: 8.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4088319102 -8.55D+01 5.77D-04 7.01D-05 8.4 + d= 0,ls=0.0,diis 2 -76.4088382088 -6.30D-06 4.43D-04 6.22D-05 8.5 + d= 0,ls=0.0,diis 3 -76.4088328630 5.35D-06 2.66D-04 1.23D-04 8.5 + d= 0,ls=0.0,diis 4 -76.4088436009 -1.07D-05 4.37D-06 2.61D-08 8.5 + d= 0,ls=0.0,diis 5 -76.4088436034 -2.53D-09 9.18D-07 3.11D-10 8.6 + + + Total DFT energy = -76.408843603394 + One electron energy = -122.966331308610 + Coulomb energy = 46.794235228878 + Exchange-Corr. energy = -9.344875682273 + Nuclear repulsion energy = 9.108128158611 + + Numeric. integr. density = 10.000000383312 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913871D+01 + MO Center= -9.2D-14, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992860 1 O s 2 0.026232 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.000109D+00 + MO Center= -2.2D-12, 1.7D-02, -9.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468649 1 O s 6 0.437634 1 O s + 1 -0.209167 1 O s 16 0.141434 2 H s + 18 0.138608 3 H s 5 -0.128279 1 O pz + 9 -0.060628 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.149994D-01 + MO Center= -1.2D-12, 1.3D-02, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513250 1 O py 8 0.268087 1 O py + 16 0.236996 2 H s 18 -0.236528 3 H s + 19 -0.143892 3 H s 17 0.143022 2 H s + 5 0.074151 1 O pz 14 -0.069247 1 O dyz + 9 0.039374 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.756701D-01 + MO Center= 2.8D-12, -3.0D-02, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544044 1 O pz 6 0.414675 1 O s + 9 0.364757 1 O pz 2 0.179878 1 O s + 18 -0.145662 3 H s 16 -0.144300 2 H s + 19 -0.115250 3 H s 17 -0.113248 2 H s + 1 -0.089304 1 O s 4 -0.079534 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.918690D-01 + MO Center= -1.9D-12, -1.4D-02, 9.7D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644722 1 O px 7 0.505870 1 O px + 12 -0.061524 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.278143D-02 + MO Center= -1.1D-12, 6.9D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.256676 1 O s 19 -0.981305 3 H s + 17 -0.956417 2 H s 9 -0.479039 1 O pz + 5 -0.280646 1 O pz 2 0.117806 1 O s + 1 -0.099980 1 O s 18 -0.096635 3 H s + 16 -0.091194 2 H s 8 0.060469 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.483477D-01 + MO Center= -1.2D-12, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.303645 2 H s 19 -1.265132 3 H s + 8 -0.748728 1 O py 4 -0.409091 1 O py + 16 0.108887 2 H s 18 -0.109374 3 H s + 9 -0.103408 1 O pz 5 -0.057902 1 O pz + 14 0.030165 1 O dyz 6 -0.029119 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.672474D-01 + MO Center= 6.4D-13, -1.9D-02, -1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.861195 3 H s 16 0.815260 2 H s + 19 0.682396 3 H s 17 -0.633979 2 H s + 8 -0.433386 1 O py 14 -0.321600 1 O dyz + 4 -0.156602 1 O py 9 -0.051946 1 O pz + 15 -0.047543 1 O dzz 13 0.045329 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.663907D-01 + MO Center= 7.8D-12, 4.4D-02, -8.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.777062 1 O pz 16 0.662621 2 H s + 18 0.613474 3 H s 17 -0.511621 2 H s + 9 -0.499760 1 O pz 19 -0.494765 3 H s + 13 0.162653 1 O dyy 4 -0.115267 1 O py + 10 -0.081289 1 O dxx 15 0.050197 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.903723D-01 + MO Center= -1.9D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038689 1 O px 3 0.959338 1 O px + 12 0.028695 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.972578D-01 + MO Center= 2.2D-11, -3.7D-02, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474201 1 O s 2 -0.875074 1 O s + 9 0.742086 1 O pz 16 0.564232 2 H s + 18 0.546529 3 H s 19 -0.455068 3 H s + 17 -0.446873 2 H s 5 -0.439966 1 O pz + 10 -0.350241 1 O dxx 15 -0.274783 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.064786D+00 + MO Center= 2.5D-13, -4.1D-03, 9.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.598942 1 O py 4 -0.979510 1 O py + 17 -0.944696 2 H s 19 0.925470 3 H s + 9 0.241022 1 O pz 5 -0.144766 1 O pz + 16 0.039552 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.199813D+00 + MO Center= -1.1D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.577001 1 O s 2 -1.439843 1 O s + 9 -1.118031 1 O pz 17 -0.773335 2 H s + 19 -0.748694 3 H s 13 -0.650982 1 O dyy + 15 -0.402535 1 O dzz 5 0.396277 1 O pz + 18 -0.377985 3 H s 16 -0.375994 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.723934D+00 + MO Center= 3.3D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.966238 1 O dzz 13 -0.586757 1 O dyy + 14 -0.470434 1 O dyz 10 -0.313909 1 O dxx + 6 -0.247509 1 O s 9 0.141723 1 O pz + 2 0.088410 1 O s 16 0.078167 2 H s + 18 0.078557 3 H s 17 0.043091 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.747219D+00 + MO Center= -1.7D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716404 1 O dxy 12 0.232287 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777594D+00 + MO Center= 9.5D-14, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.715061 1 O dxz 11 -0.232054 1 O dxy + 7 0.035600 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.282776D+00 + MO Center= -1.3D-12, -4.5D-03, -5.3D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.565096 1 O s 10 -1.142438 1 O dxx + 18 -0.832888 3 H s 16 -0.808297 2 H s + 9 -0.755020 1 O pz 13 0.689162 1 O dyy + 2 -0.521520 1 O s 14 0.209749 1 O dyz + 17 -0.152669 2 H s 19 -0.142499 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.576945D+00 + MO Center= -1.3D-12, -5.6D-03, 6.4D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.109557 1 O dyz 16 0.946320 2 H s + 18 -0.896883 3 H s 8 -0.817751 1 O py + 13 -0.334773 1 O dyy 15 0.318030 1 O dzz + 9 -0.098922 1 O pz 19 0.062407 3 H s + 17 -0.050558 2 H s 6 -0.047051 1 O s + + Vector 19 Occ=0.000000D+00 E= 3.549832D+00 + MO Center= -2.5D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.687842 1 O s 10 -1.578987 1 O dxx + 15 -1.546702 1 O dzz 13 -1.527000 1 O dyy + 17 -0.557533 2 H s 19 -0.548086 3 H s + 1 -0.467835 1 O s 9 -0.336024 1 O pz + 2 0.287035 1 O s 5 0.116906 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439852 + + moments of inertia (a.u.) + ------------------ + 6.432469473811 -0.000000000002 -0.000000000005 + -0.000000000002 2.408950154825 -0.269873979701 + -0.000000000005 -0.269873979701 4.023519318985 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.120935 0.058842 0.058842 0.003251 + 1 0 0 1 -0.824989 -0.383303 -0.383303 -0.058384 + + 2 2 0 0 -5.353744 -2.676872 -2.676872 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.269871 -3.628745 -3.628745 3.987619 + 2 0 1 1 0.176243 -0.062064 -0.062064 0.300371 + 2 0 0 2 -4.385220 -3.273839 -3.273839 2.162457 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032209 0.221753 -0.000000 0.005729 0.002044 + 2 H -0.000000 1.534969 -0.703825 0.000000 -0.007043 0.000785 + 3 H -0.000000 -1.274045 -1.128580 0.000000 0.001313 -0.002830 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.418884 + Kin. energy (a.u.): 10 0.001348 + Pot. energy (a.u.): 10 -76.408844 + Tot. energy (a.u.): 10 -76.407496 + Target temp. (K) : 10 200.00 + Current temp. (K) : 10 283.75 + Dipole (a.u.) : 10 3.563609E-12 1.209354E-01 -8.249894E-01 + + + NWChem Property Module + ---------------------- + + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 8.8 + Time prior to 1st pass: 8.8 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145461 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775735 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4088436034 -8.55D+01 7.44D-08 2.07D-12 8.8 + d= 0,ls=0.0,diis 2 -76.4088436034 1.14D-13 1.06D-07 3.14D-12 8.9 + + + Total DFT energy = -76.408843603436 + One electron energy = -122.966349466593 + Coulomb energy = 46.794256358961 + Exchange-Corr. energy = -9.344878654416 + Nuclear repulsion energy = 9.108128158611 + + Numeric. integr. density = 10.000000383310 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913871D+01 + MO Center= -9.2D-14, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992860 1 O s 2 0.026232 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.000109D+00 + MO Center= -2.2D-12, 1.7D-02, -9.2D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468649 1 O s 6 0.437634 1 O s + 1 -0.209167 1 O s 16 0.141434 2 H s + 18 0.138608 3 H s 5 -0.128279 1 O pz + 9 -0.060628 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.149993D-01 + MO Center= -1.2D-12, 1.3D-02, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.513250 1 O py 8 0.268087 1 O py + 16 0.236996 2 H s 18 -0.236528 3 H s + 19 -0.143892 3 H s 17 0.143022 2 H s + 5 0.074151 1 O pz 14 -0.069247 1 O dyz + 9 0.039374 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.756699D-01 + MO Center= 2.8D-12, -3.0D-02, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544044 1 O pz 6 0.414676 1 O s + 9 0.364757 1 O pz 2 0.179878 1 O s + 18 -0.145662 3 H s 16 -0.144300 2 H s + 19 -0.115251 3 H s 17 -0.113249 2 H s + 1 -0.089304 1 O s 4 -0.079534 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.918689D-01 + MO Center= -1.9D-12, -1.4D-02, 9.7D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644722 1 O px 7 0.505870 1 O px + 12 -0.061524 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.278149D-02 + MO Center= -1.1D-12, 6.9D-02, -6.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.256676 1 O s 19 -0.981305 3 H s + 17 -0.956416 2 H s 9 -0.479039 1 O pz + 5 -0.280646 1 O pz 2 0.117806 1 O s + 1 -0.099980 1 O s 18 -0.096635 3 H s + 16 -0.091194 2 H s 8 0.060469 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.483477D-01 + MO Center= -1.2D-12, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.303646 2 H s 19 -1.265132 3 H s + 8 -0.748729 1 O py 4 -0.409091 1 O py + 16 0.108887 2 H s 18 -0.109374 3 H s + 9 -0.103408 1 O pz 5 -0.057902 1 O pz + 14 0.030165 1 O dyz 6 -0.029119 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.672474D-01 + MO Center= 6.4D-13, -1.9D-02, -1.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.861195 3 H s 16 0.815260 2 H s + 19 0.682396 3 H s 17 -0.633979 2 H s + 8 -0.433386 1 O py 14 -0.321600 1 O dyz + 4 -0.156602 1 O py 9 -0.051946 1 O pz + 15 -0.047543 1 O dzz 13 0.045329 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.663908D-01 + MO Center= 7.8D-12, 4.4D-02, -8.6D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.777062 1 O pz 16 0.662621 2 H s + 18 0.613474 3 H s 17 -0.511621 2 H s + 9 -0.499760 1 O pz 19 -0.494765 3 H s + 13 0.162653 1 O dyy 4 -0.115267 1 O py + 10 -0.081289 1 O dxx 15 0.050197 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.903724D-01 + MO Center= -1.9D-11, -1.6D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038689 1 O px 3 0.959338 1 O px + 12 0.028695 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.972578D-01 + MO Center= 2.2D-11, -3.7D-02, 1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.474202 1 O s 2 -0.875074 1 O s + 9 0.742086 1 O pz 16 0.564232 2 H s + 18 0.546529 3 H s 19 -0.455068 3 H s + 17 -0.446873 2 H s 5 -0.439966 1 O pz + 10 -0.350241 1 O dxx 15 -0.274783 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.064786D+00 + MO Center= 2.5D-13, -4.1D-03, 9.2D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.598942 1 O py 4 -0.979510 1 O py + 17 -0.944696 2 H s 19 0.925470 3 H s + 9 0.241022 1 O pz 5 -0.144766 1 O pz + 16 0.039552 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.199813D+00 + MO Center= -1.1D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.577001 1 O s 2 -1.439843 1 O s + 9 -1.118031 1 O pz 17 -0.773335 2 H s + 19 -0.748693 3 H s 13 -0.650982 1 O dyy + 15 -0.402535 1 O dzz 5 0.396277 1 O pz + 18 -0.377985 3 H s 16 -0.375994 2 H s + + Vector 14 Occ=0.000000D+00 E= 1.723934D+00 + MO Center= 3.3D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.966238 1 O dzz 13 -0.586757 1 O dyy + 14 -0.470434 1 O dyz 10 -0.313909 1 O dxx + 6 -0.247509 1 O s 9 0.141723 1 O pz + 2 0.088410 1 O s 16 0.078167 2 H s + 18 0.078557 3 H s 17 0.043091 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.747219D+00 + MO Center= -1.7D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716404 1 O dxy 12 0.232287 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777594D+00 + MO Center= 9.4D-14, -2.0D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.715061 1 O dxz 11 -0.232054 1 O dxy + 7 0.035600 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.282776D+00 + MO Center= -1.3D-12, -4.5D-03, -5.3D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.565096 1 O s 10 -1.142438 1 O dxx + 18 -0.832888 3 H s 16 -0.808297 2 H s + 9 -0.755020 1 O pz 13 0.689162 1 O dyy + 2 -0.521520 1 O s 14 0.209750 1 O dyz + 17 -0.152669 2 H s 19 -0.142499 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.576945D+00 + MO Center= -1.3D-12, -5.6D-03, 6.4D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.109557 1 O dyz 16 0.946320 2 H s + 18 -0.896883 3 H s 8 -0.817751 1 O py + 13 -0.334773 1 O dyy 15 0.318030 1 O dzz + 9 -0.098922 1 O pz 19 0.062407 3 H s + 17 -0.050558 2 H s 6 -0.047051 1 O s + + Vector 19 Occ=0.000000D+00 E= 3.549832D+00 + MO Center= -2.5D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.687842 1 O s 10 -1.578987 1 O dxx + 15 -1.546702 1 O dzz 13 -1.527000 1 O dyy + 17 -0.557533 2 H s 19 -0.548086 3 H s + 1 -0.467835 1 O s 9 -0.336024 1 O pz + 2 0.287035 1 O s 5 0.116906 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439852 + + moments of inertia (a.u.) + ------------------ + 6.432469473811 -0.000000000002 -0.000000000005 + -0.000000000002 2.408950154825 -0.269873979701 + -0.000000000005 -0.269873979701 4.023519318985 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.120936 0.058842 0.058842 0.003251 + 1 0 0 1 -0.824989 -0.383302 -0.383302 -0.058384 + + 2 2 0 0 -5.353745 -2.676872 -2.676872 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.269873 -3.628746 -3.628746 3.987619 + 2 0 1 1 0.176242 -0.062064 -0.062064 0.300371 + 2 0 0 2 -4.385221 -3.273839 -3.273839 2.162457 + + + Parallel integral file used 4 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0003251 Z = -0.0058384 + + Dipole moment 0.8338058114 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.1209355978 DMYEFC 0.0000000000 + DMZ -0.8249889164 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8338058114 A.U. + + Dipole moment 2.1193389951 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.3073899520 DMYEFC 0.0000000000 + DMZ -2.0969285142 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1193389951 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 70 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 3.5654563161979803E-006 + + +Iterative solution of linear equations + No. of variables 70 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 9.2 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 9.68D-02 9.4 + 2 6 6.43D-03 9.6 + 3 9 1.03D-04 9.7 + 4 12 3.69D-06 9.9 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./qmd_tddft.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 374.0721 0.0000 0.0000 + 0.0000 398.1499 1.1910 + 0.0000 1.1910 390.2585 + + Paramagnetic + -76.3004 0.0000 0.0000 + 0.0000 -55.4848 5.6856 + 0.0000 5.6856 -77.0413 + + Total Shielding Tensor + 297.7716 0.0000 0.0000 + 0.0000 342.6650 6.8766 + 0.0000 6.8766 313.2172 + + isotropic = 317.8846 + anisotropy = 39.4606 + + Principal Components and Axis System + 1 2 3 + 344.1917 311.6905 297.7716 + + 1 0.0000 0.0000 1.0000 + 2 0.9762 -0.2167 0.0000 + 3 0.2167 0.9762 -0.0000 + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4088167436 -8.55D+01 5.79D-04 7.14D-05 10.0 + d= 0,ls=0.0,diis 2 -76.4088230648 -6.32D-06 4.51D-04 6.39D-05 10.0 + d= 0,ls=0.0,diis 3 -76.4088174530 5.61D-06 2.72D-04 1.28D-04 10.1 + d= 0,ls=0.0,diis 4 -76.4088286160 -1.12D-05 4.58D-06 2.86D-08 10.1 + d= 0,ls=0.0,diis 5 -76.4088286187 -2.77D-09 9.37D-07 3.14D-10 10.2 + + + Total DFT energy = -76.408828618738 + One electron energy = -122.899944079379 + Coulomb energy = 46.760635200303 + Exchange-Corr. energy = -9.341058003170 + Nuclear repulsion energy = 9.071538263508 + + Numeric. integr. density = 10.000000377790 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.913957D+01 + MO Center= -1.6D-13, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992865 1 O s 2 0.026228 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.986621D-01 + MO Center= -2.3D-12, 1.6D-02, -9.1D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468741 1 O s 6 0.439298 1 O s + 1 -0.209252 1 O s 16 0.140518 2 H s + 18 0.137891 3 H s 5 -0.127773 1 O pz + 9 -0.061021 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.129870D-01 + MO Center= -1.2D-12, 1.3D-02, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512843 1 O py 8 0.268980 1 O py + 16 0.236505 2 H s 18 -0.236041 3 H s + 19 -0.145051 3 H s 17 0.144249 2 H s + 5 0.074168 1 O pz 14 -0.069256 1 O dyz + 9 0.039500 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.760569D-01 + MO Center= 2.7D-12, -2.9D-02, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543190 1 O pz 6 0.414848 1 O s + 9 0.363844 1 O pz 2 0.180113 1 O s + 18 -0.146295 3 H s 16 -0.145002 2 H s + 19 -0.116394 3 H s 17 -0.114501 2 H s + 1 -0.089407 1 O s 4 -0.079439 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.916955D-01 + MO Center= -2.0D-12, -1.4D-02, 9.7D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644855 1 O px 7 0.505731 1 O px + 12 -0.061286 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.163907D-02 + MO Center= -1.2D-12, 7.1D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.247157 1 O s 19 -0.976243 3 H s + 17 -0.952799 2 H s 9 -0.480522 1 O pz + 5 -0.283000 1 O pz 2 0.117972 1 O s + 1 -0.099657 1 O s 18 -0.097464 3 H s + 16 -0.092294 2 H s 8 0.061300 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.468145D-01 + MO Center= -1.3D-12, 1.1D-01, -5.7D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.294143 2 H s 19 -1.257964 3 H s + 8 -0.745830 1 O py 4 -0.410459 1 O py + 16 0.110771 2 H s 18 -0.111168 3 H s + 9 -0.103327 1 O pz 5 -0.058189 1 O pz + 14 0.029694 1 O dyz 6 -0.027259 1 O s + + Vector 8 Occ=0.000000D+00 E= 7.644684D-01 + MO Center= 5.4D-13, -1.5D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.858981 3 H s 16 0.816284 2 H s + 19 0.693939 3 H s 17 -0.648672 2 H s + 8 -0.417631 1 O py 14 -0.320904 1 O dyz + 4 -0.158152 1 O py 9 -0.050381 1 O pz + 15 -0.047522 1 O dzz 13 0.045559 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.634302D-01 + MO Center= 7.0D-12, 4.9D-02, -1.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.758242 1 O pz 16 0.682211 2 H s + 18 0.635899 3 H s 17 -0.532862 2 H s + 19 -0.516212 3 H s 9 -0.472139 1 O pz + 13 0.154107 1 O dyy 4 -0.112501 1 O py + 10 -0.094045 1 O dxx 2 -0.074211 1 O s + + Vector 10 Occ=0.000000D+00 E= 8.903163D-01 + MO Center= -2.1D-11, -1.7D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038756 1 O px 3 0.959249 1 O px + 12 0.028837 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.967571D-01 + MO Center= 2.4D-11, -4.2D-02, 2.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.498408 1 O s 2 -0.881208 1 O s + 9 0.752887 1 O pz 16 0.533794 2 H s + 18 0.518989 3 H s 5 -0.468364 1 O pz + 19 -0.439715 3 H s 17 -0.432285 2 H s + 10 -0.348736 1 O dxx 15 -0.277929 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.063537D+00 + MO Center= 2.0D-13, -5.4D-03, 9.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.595614 1 O py 4 -0.978217 1 O py + 17 -0.934652 2 H s 19 0.916709 3 H s + 9 0.239989 1 O pz 5 -0.144649 1 O pz + 16 0.035115 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.200457D+00 + MO Center= -1.1D-11, 5.7D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.553606 1 O s 2 -1.431900 1 O s + 9 -1.123313 1 O pz 17 -0.762793 2 H s + 19 -0.740137 3 H s 13 -0.649997 1 O dyy + 15 -0.403233 1 O dzz 5 0.399793 1 O pz + 16 -0.381648 2 H s 18 -0.383457 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.723967D+00 + MO Center= 2.7D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.964729 1 O dzz 13 -0.592252 1 O dyy + 14 -0.471565 1 O dyz 10 -0.307600 1 O dxx + 6 -0.243333 1 O s 9 0.140504 1 O pz + 2 0.087437 1 O s 16 0.076640 2 H s + 18 0.077008 3 H s 17 0.042322 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.748318D+00 + MO Center= -2.4D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716293 1 O dxy 12 0.233106 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.777839D+00 + MO Center= 2.9D-14, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714956 1 O dxz 11 -0.232876 1 O dxy + 7 0.035612 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.278182D+00 + MO Center= -1.4D-12, -4.1D-03, -5.8D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.552650 1 O s 10 -1.142585 1 O dxx + 18 -0.825543 3 H s 16 -0.802482 2 H s + 9 -0.752552 1 O pz 13 0.682559 1 O dyy + 2 -0.522491 1 O s 14 0.203472 1 O dyz + 17 -0.149702 2 H s 19 -0.140112 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.569326D+00 + MO Center= -1.4D-12, -5.6D-03, 6.3D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.102368 1 O dyz 16 0.935913 2 H s + 18 -0.889827 3 H s 8 -0.806012 1 O py + 13 -0.332541 1 O dyy 15 0.316854 1 O dzz + 9 -0.098538 1 O pz 19 0.066217 3 H s + 17 -0.055265 2 H s 6 -0.043925 1 O s + + Vector 19 Occ=0.000000D+00 E= 3.547254D+00 + MO Center= -3.3D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.677357 1 O s 10 -1.578657 1 O dxx + 15 -1.544388 1 O dzz 13 -1.524126 1 O dyy + 17 -0.553316 2 H s 19 -0.544496 3 H s + 1 -0.467397 1 O s 9 -0.336870 1 O pz + 2 0.289570 1 O s 5 0.116416 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439852 + + moments of inertia (a.u.) + ------------------ + 6.483506500809 -0.000000000002 -0.000000000005 + -0.000000000002 2.443761380956 -0.265545807177 + -0.000000000005 -0.265545807177 4.039745119853 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.121386 0.058353 0.058353 0.004680 + 1 0 0 1 -0.827263 -0.380701 -0.380701 -0.065862 + + 2 2 0 0 -5.359632 -2.679816 -2.679816 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.276395 -3.640011 -3.640011 4.003626 + 2 0 1 1 0.173891 -0.061372 -0.061372 0.296636 + 2 0 0 2 -4.379373 -3.286524 -3.286524 2.193674 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032391 0.222703 -0.000000 0.004457 0.006922 + 2 H -0.000000 1.539106 -0.711252 0.000000 -0.003748 -0.001471 + 3 H -0.000000 -1.275299 -1.136232 0.000000 -0.000710 -0.005452 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.660773 + Kin. energy (a.u.): 11 0.001329 + Pot. energy (a.u.): 11 -76.408829 + Tot. energy (a.u.): 11 -76.407500 + Target temp. (K) : 11 200.00 + Current temp. (K) : 11 279.78 + Dipole (a.u.) : 11 3.671653E-12 1.213856E-01 -8.272628E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 10.3 + Time prior to 1st pass: 10.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4087483076 -8.54D+01 5.68D-04 6.90D-05 10.4 + d= 0,ls=0.0,diis 2 -76.4087543793 -6.07D-06 4.47D-04 6.22D-05 10.5 + d= 0,ls=0.0,diis 3 -76.4087487982 5.58D-06 2.70D-04 1.26D-04 10.5 + d= 0,ls=0.0,diis 4 -76.4087597935 -1.10D-05 4.65D-06 2.92D-08 10.5 + d= 0,ls=0.0,diis 5 -76.4087597963 -2.83D-09 9.34D-07 3.06D-10 10.6 + + + Total DFT energy = -76.408759796315 + One electron energy = -122.834526037431 + Coulomb energy = 46.727529764040 + Exchange-Corr. energy = -9.337300022540 + Nuclear repulsion energy = 9.035536499617 + + Numeric. integr. density = 10.000000371714 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914040D+01 + MO Center= -2.2D-13, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992869 1 O s 2 0.026224 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.972311D-01 + MO Center= -4.1D-12, 1.6D-02, -9.0D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468841 1 O s 6 0.440945 1 O s + 1 -0.209342 1 O s 16 0.139569 2 H s + 18 0.137217 3 H s 5 -0.127259 1 O pz + 9 -0.061398 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.110284D-01 + MO Center= -1.6D-12, 1.4D-02, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512433 1 O py 8 0.269840 1 O py + 16 0.236016 2 H s 18 -0.235574 3 H s + 17 0.145465 2 H s 19 -0.146177 3 H s + 5 0.074247 1 O pz 14 -0.069253 1 O dyz + 9 0.039635 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.764194D-01 + MO Center= 1.2D-12, -2.9D-02, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.542354 1 O pz 6 0.414955 1 O s + 9 0.362962 1 O pz 2 0.180319 1 O s + 18 -0.146889 3 H s 16 -0.145707 2 H s + 19 -0.117489 3 H s 17 -0.115763 2 H s + 1 -0.089494 1 O s 4 -0.079383 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.915249D-01 + MO Center= 8.4D-13, -1.4D-02, 9.8D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644990 1 O px 7 0.505592 1 O px + 12 -0.061044 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.050622D-02 + MO Center= -1.3D-12, 7.3D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.237790 1 O s 19 -0.970877 3 H s + 17 -0.949606 2 H s 9 -0.481877 1 O pz + 5 -0.285275 1 O pz 2 0.118138 1 O s + 1 -0.099341 1 O s 18 -0.098205 3 H s + 16 -0.093477 2 H s 8 0.062419 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.452838D-01 + MO Center= -1.4D-12, 1.1D-01, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284175 2 H s 19 -1.251439 3 H s + 8 -0.742933 1 O py 4 -0.411782 1 O py + 16 0.112624 2 H s 18 -0.112927 3 H s + 9 -0.103485 1 O pz 5 -0.058562 1 O pz + 14 0.029233 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.618083D-01 + MO Center= 3.0D-13, -1.0D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.856201 3 H s 16 0.817931 2 H s + 19 0.704345 3 H s 17 -0.663556 2 H s + 8 -0.402309 1 O py 14 -0.320240 1 O dyz + 4 -0.159699 1 O py 9 -0.049222 1 O pz + 15 -0.047535 1 O dzz 13 0.045856 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.603973D-01 + MO Center= 3.2D-12, 5.2D-02, -1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.741022 1 O pz 16 0.697060 2 H s + 18 0.655110 3 H s 17 -0.550874 2 H s + 19 -0.535030 3 H s 9 -0.448379 1 O pz + 13 0.146070 1 O dyy 4 -0.109993 1 O py + 6 0.107929 1 O s 10 -0.104839 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.902619D-01 + MO Center= -3.2D-11, -1.7D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038824 1 O px 3 0.959160 1 O px + 12 0.028967 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.963226D-01 + MO Center= 3.8D-11, -4.7D-02, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.519237 1 O s 2 -0.886197 1 O s + 9 0.760519 1 O pz 16 0.506418 2 H s + 5 -0.492002 1 O pz 18 0.494425 3 H s + 19 -0.426035 3 H s 17 -0.419549 2 H s + 10 -0.347225 1 O dxx 15 -0.280505 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.062330D+00 + MO Center= -3.7D-13, -6.9D-03, 1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.592308 1 O py 4 -0.976958 1 O py + 17 -0.924443 2 H s 19 0.908339 3 H s + 9 0.238914 1 O pz 5 -0.144536 1 O pz + 16 0.030540 2 H s 14 0.026550 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.201077D+00 + MO Center= -1.1D-11, 5.6D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.530629 1 O s 2 -1.424215 1 O s + 9 -1.128271 1 O pz 17 -0.752228 2 H s + 19 -0.732140 3 H s 13 -0.648932 1 O dyy + 5 0.403321 1 O pz 15 -0.403948 1 O dzz + 16 -0.386935 2 H s 18 -0.388525 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724044D+00 + MO Center= 5.9D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.963221 1 O dzz 13 -0.597524 1 O dyy + 14 -0.472644 1 O dyz 10 -0.301541 1 O dxx + 6 -0.239161 1 O s 9 0.139247 1 O pz + 2 0.086438 1 O s 16 0.075147 2 H s + 18 0.075482 3 H s 17 0.041536 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.749388D+00 + MO Center= 7.1D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716083 1 O dxy 12 0.234641 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778093D+00 + MO Center= -5.6D-14, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714753 1 O dxz 11 -0.234415 1 O dxy + 7 0.035615 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.273674D+00 + MO Center= -1.8D-12, -3.6D-03, -6.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.540170 1 O s 10 -1.142616 1 O dxx + 18 -0.817977 3 H s 16 -0.797136 2 H s + 9 -0.749893 1 O pz 13 0.676429 1 O dyy + 2 -0.523293 1 O s 14 0.196366 1 O dyz + 17 -0.146573 2 H s 19 -0.137867 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.561789D+00 + MO Center= -1.6D-12, -5.7D-03, 6.1D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.095387 1 O dyz 16 0.925049 2 H s + 18 -0.883653 3 H s 8 -0.794593 1 O py + 13 -0.329955 1 O dyy 15 0.315790 1 O dzz + 9 -0.098840 1 O pz 19 0.069666 3 H s + 17 -0.059917 2 H s 4 0.039369 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.544735D+00 + MO Center= -1.6D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.667089 1 O s 10 -1.578336 1 O dxx + 15 -1.542137 1 O dzz 13 -1.521328 1 O dyy + 17 -0.549043 2 H s 19 -0.541113 3 H s + 1 -0.466970 1 O s 9 -0.337652 1 O pz + 2 0.292033 1 O s 5 0.115940 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439852 + + moments of inertia (a.u.) + ------------------ + 6.534348296962 -0.000000000002 -0.000000000005 + -0.000000000002 2.477811180893 -0.260684370621 + -0.000000000005 -0.260684370621 4.056537116069 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.121845 0.057808 0.057808 0.006228 + 1 0 0 1 -0.829408 -0.378133 -0.378133 -0.073142 + + 2 2 0 0 -5.365445 -2.682723 -2.682723 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.282540 -3.651364 -3.651364 4.020187 + 2 0 1 1 0.171433 -0.060481 -0.060481 0.292394 + 2 0 0 2 -4.373779 -3.298995 -3.298995 2.224210 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032587 0.223628 0.000000 0.003081 0.011615 + 2 H -0.000000 1.543440 -0.718587 0.000000 -0.000488 -0.003703 + 3 H -0.000000 -1.276512 -1.143577 0.000000 -0.002593 -0.007912 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.902661 + Kin. energy (a.u.): 12 0.001257 + Pot. energy (a.u.): 12 -76.408760 + Tot. energy (a.u.): 12 -76.407503 + Target temp. (K) : 12 200.00 + Current temp. (K) : 12 264.65 + Dipole (a.u.) : 12 5.476850E-12 1.218449E-01 -8.294079E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 10.7 + Time prior to 1st pass: 10.7 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4087597964 -8.54D+01 9.02D-08 3.08D-12 10.8 + d= 0,ls=0.0,diis 2 -76.4087597964 1.28D-13 1.15D-07 3.67D-12 10.9 + + + Total DFT energy = -76.408759796401 + One electron energy = -122.834544310116 + Coulomb energy = 46.727551019744 + Exchange-Corr. energy = -9.337303005646 + Nuclear repulsion energy = 9.035536499617 + + Numeric. integr. density = 10.000000371777 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914040D+01 + MO Center= -2.2D-13, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992869 1 O s 2 0.026224 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.972310D-01 + MO Center= -2.6D-12, 1.6D-02, -9.0D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468841 1 O s 6 0.440945 1 O s + 1 -0.209342 1 O s 16 0.139569 2 H s + 18 0.137217 3 H s 5 -0.127259 1 O pz + 9 -0.061398 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.110284D-01 + MO Center= -1.4D-12, 1.4D-02, -1.1D-01, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512433 1 O py 8 0.269840 1 O py + 16 0.236016 2 H s 18 -0.235574 3 H s + 17 0.145465 2 H s 19 -0.146177 3 H s + 5 0.074247 1 O pz 14 -0.069253 1 O dyz + 9 0.039635 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.764193D-01 + MO Center= 2.9D-12, -2.9D-02, 1.9D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.542354 1 O pz 6 0.414956 1 O s + 9 0.362962 1 O pz 2 0.180319 1 O s + 18 -0.146889 3 H s 16 -0.145707 2 H s + 19 -0.117489 3 H s 17 -0.115763 2 H s + 1 -0.089494 1 O s 4 -0.079383 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.915248D-01 + MO Center= -2.2D-12, -1.4D-02, 9.8D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.644990 1 O px 7 0.505592 1 O px + 12 -0.061044 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 6.050627D-02 + MO Center= -1.4D-12, 7.3D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.237789 1 O s 19 -0.970878 3 H s + 17 -0.949604 2 H s 9 -0.481877 1 O pz + 5 -0.285275 1 O pz 2 0.118138 1 O s + 1 -0.099341 1 O s 18 -0.098205 3 H s + 16 -0.093476 2 H s 8 0.062418 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.452838D-01 + MO Center= -1.4D-12, 1.1D-01, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.284176 2 H s 19 -1.251438 3 H s + 8 -0.742933 1 O py 4 -0.411782 1 O py + 16 0.112624 2 H s 18 -0.112927 3 H s + 9 -0.103484 1 O pz 5 -0.058561 1 O pz + 14 0.029234 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.618083D-01 + MO Center= 5.0D-13, -1.0D-02, -1.8D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.856202 3 H s 16 0.817930 2 H s + 19 0.704345 3 H s 17 -0.663555 2 H s + 8 -0.402309 1 O py 14 -0.320240 1 O dyz + 4 -0.159699 1 O py 9 -0.049222 1 O pz + 15 -0.047535 1 O dzz 13 0.045856 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.603974D-01 + MO Center= 6.6D-12, 5.2D-02, -1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.741022 1 O pz 16 0.697061 2 H s + 18 0.655109 3 H s 17 -0.550874 2 H s + 19 -0.535030 3 H s 9 -0.448378 1 O pz + 13 0.146070 1 O dyy 4 -0.109993 1 O py + 6 0.107929 1 O s 10 -0.104839 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.902620D-01 + MO Center= -2.4D-11, -1.7D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038824 1 O px 3 0.959160 1 O px + 12 0.028967 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.963226D-01 + MO Center= 2.8D-11, -4.7D-02, 2.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.519237 1 O s 2 -0.886197 1 O s + 9 0.760519 1 O pz 16 0.506418 2 H s + 5 -0.492002 1 O pz 18 0.494425 3 H s + 19 -0.426035 3 H s 17 -0.419548 2 H s + 10 -0.347225 1 O dxx 15 -0.280506 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.062330D+00 + MO Center= 1.9D-13, -6.9D-03, 1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.592307 1 O py 4 -0.976958 1 O py + 17 -0.924443 2 H s 19 0.908339 3 H s + 9 0.238914 1 O pz 5 -0.144537 1 O pz + 16 0.030540 2 H s 14 0.026550 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.201077D+00 + MO Center= -1.2D-11, 5.6D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.530629 1 O s 2 -1.424215 1 O s + 9 -1.128271 1 O pz 17 -0.752228 2 H s + 19 -0.732139 3 H s 13 -0.648932 1 O dyy + 5 0.403321 1 O pz 15 -0.403948 1 O dzz + 16 -0.386935 2 H s 18 -0.388525 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724044D+00 + MO Center= 2.4D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.963221 1 O dzz 13 -0.597524 1 O dyy + 14 -0.472644 1 O dyz 10 -0.301541 1 O dxx + 6 -0.239161 1 O s 9 0.139247 1 O pz + 2 0.086438 1 O s 16 0.075147 2 H s + 18 0.075482 3 H s 17 0.041536 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.749388D+00 + MO Center= -3.0D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.716083 1 O dxy 12 0.234641 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778094D+00 + MO Center= -6.4D-15, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714753 1 O dxz 11 -0.234415 1 O dxy + 7 0.035615 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.273674D+00 + MO Center= -1.6D-12, -3.6D-03, -6.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.540170 1 O s 10 -1.142616 1 O dxx + 18 -0.817977 3 H s 16 -0.797136 2 H s + 9 -0.749893 1 O pz 13 0.676429 1 O dyy + 2 -0.523293 1 O s 14 0.196366 1 O dyz + 17 -0.146573 2 H s 19 -0.137867 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.561789D+00 + MO Center= -1.6D-12, -5.7D-03, 6.1D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.095387 1 O dyz 16 0.925049 2 H s + 18 -0.883653 3 H s 8 -0.794593 1 O py + 13 -0.329955 1 O dyy 15 0.315790 1 O dzz + 9 -0.098840 1 O pz 19 0.069666 3 H s + 17 -0.059917 2 H s 4 0.039369 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.544735D+00 + MO Center= -4.0D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.667089 1 O s 10 -1.578336 1 O dxx + 15 -1.542137 1 O dzz 13 -1.521328 1 O dyy + 17 -0.549043 2 H s 19 -0.541113 3 H s + 1 -0.466970 1 O s 9 -0.337652 1 O pz + 2 0.292034 1 O s 5 0.115940 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439852 + + moments of inertia (a.u.) + ------------------ + 6.534348296962 -0.000000000002 -0.000000000005 + -0.000000000002 2.477811180893 -0.260684370621 + -0.000000000005 -0.260684370621 4.056537116069 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.121846 0.057809 0.057809 0.006228 + 1 0 0 1 -0.829407 -0.378133 -0.378133 -0.073142 + + 2 2 0 0 -5.365446 -2.682723 -2.682723 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -3.282541 -3.651364 -3.651364 4.020187 + 2 0 1 1 0.171433 -0.060481 -0.060481 0.292394 + 2 0 0 2 -4.373781 -3.298996 -3.298996 2.224210 + + + Parallel integral file used 4 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857239 doubles + Available MA space size is 26212692 doubles + Length of a trial vector is 70 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1239500 doubles + Estimated peak MA usage is 3000 doubles + + Reading initial trial vectors from: + ./qmd_tddft.trials + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.292 0.061 9.579 + 2 1 5 7 a -0.292 0.145 11.886 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 4 0 0.29E-02 0.10+100 0.4 + 2 8 1 0.19E-03 0.55E-05 0.4 + 3 10 2 0.32E-04 0.92E-08 0.3 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -76.408759796401 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.288779879 a.u. 7.8581 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.26208 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00928 XZ -0.06701 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0132236940 + Electric Quadrupole 0.0000000006 + Magnetic Dipole 0.0000001416 + Total Oscillator Strength 0.0132238362 + + Occ. 5 a --- Virt. 6 a 1.00005 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.362462912 a.u. 9.8631 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.00651 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY 0.21384 XZ 0.02955 + Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000102351 + Electric Quadrupole 0.0000000118 + Magnetic Dipole 0.0000003855 + Total Oscillator Strength 0.0000106325 + + Occ. 5 a --- Virt. 7 a -0.99944 X + + Target root = 1 + Target symmetry = none + Ground state energy = -76.408759796401 + Excitation energy = 0.288779879364 + Excited state energy = -76.119979917037 + + stored tddft:energy -76.119979917037256 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4086325593 -8.54D+01 5.44D-04 6.34D-05 12.0 + d= 0,ls=0.0,diis 2 -76.4086381419 -5.58D-06 4.32D-04 5.73D-05 12.1 + d= 0,ls=0.0,diis 3 -76.4086328896 5.25D-06 2.61D-04 1.17D-04 12.1 + d= 0,ls=0.0,diis 4 -76.4086431415 -1.03D-05 4.57D-06 2.79D-08 12.1 + d= 0,ls=0.0,diis 5 -76.4086431442 -2.70D-09 9.08D-07 2.87D-10 12.2 + + + Total DFT energy = -76.408643144216 + One electron energy = -122.771825678561 + Coulomb energy = 46.695791116223 + Exchange-Corr. energy = -9.333701430045 + Nuclear repulsion energy = 9.001092848167 + + Numeric. integr. density = 10.000000366138 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914121D+01 + MO Center= -3.9D-13, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992874 1 O s 2 0.026220 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.958598D-01 + MO Center= -1.1D-11, 1.6D-02, -9.0D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.468945 1 O s 6 0.442525 1 O s + 1 -0.209432 1 O s 16 0.138617 2 H s + 18 0.136603 3 H s 5 -0.126761 1 O pz + 9 -0.061752 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.091635D-01 + MO Center= -2.8D-12, 1.4D-02, -1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.512035 1 O py 8 0.270651 1 O py + 16 0.235538 2 H s 18 -0.235138 3 H s + 17 0.146643 2 H s 19 -0.147247 3 H s + 5 0.074385 1 O pz 14 -0.069243 1 O dyz + 9 0.039780 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.767613D-01 + MO Center= -5.4D-12, -2.9D-02, 1.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.541549 1 O pz 6 0.415014 1 O s + 9 0.362119 1 O pz 2 0.180501 1 O s + 18 -0.147435 3 H s 16 -0.146402 2 H s + 19 -0.118507 3 H s 17 -0.117004 2 H s + 1 -0.089569 1 O s 4 -0.079367 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.913639D-01 + MO Center= 1.4D-11, -1.4D-02, 9.8D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645122 1 O px 7 0.505455 1 O px + 12 -0.060808 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 5.941217D-02 + MO Center= -1.5D-12, 7.6D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.228804 1 O s 19 -0.965350 3 H s + 17 -0.946906 2 H s 9 -0.483091 1 O pz + 5 -0.287422 1 O pz 2 0.118294 1 O s + 1 -0.099036 1 O s 18 -0.098834 3 H s + 16 -0.094701 2 H s 8 0.063791 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.437967D-01 + MO Center= -1.9D-12, 1.0D-01, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.274038 2 H s 19 -1.245730 3 H s + 8 -0.740101 1 O py 4 -0.413026 1 O py + 16 0.114401 2 H s 18 -0.114616 3 H s + 9 -0.103874 1 O pz 5 -0.059014 1 O pz + 14 0.028792 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.593096D-01 + MO Center= -4.6D-13, -3.7D-03, -1.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.852935 3 H s 16 0.820127 2 H s + 19 0.713411 3 H s 17 -0.678274 2 H s + 8 -0.387790 1 O py 14 -0.319605 1 O dyz + 4 -0.161173 1 O py 9 -0.048486 1 O pz + 15 -0.047578 1 O dzz 13 0.046204 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.574123D-01 + MO Center= -8.4D-12, 5.3D-02, -2.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.725966 1 O pz 16 0.707580 2 H s + 18 0.671330 3 H s 17 -0.565643 2 H s + 19 -0.551276 3 H s 9 -0.428749 1 O pz + 6 0.157222 1 O s 13 0.138772 1 O dyy + 2 -0.127547 1 O s 10 -0.113667 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.902092D-01 + MO Center= -2.1D-11, -1.7D-02, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038890 1 O px 3 0.959073 1 O px + 12 0.029086 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.959541D-01 + MO Center= 3.3D-11, -5.0D-02, 3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.537333 1 O s 2 -0.890459 1 O s + 9 0.765419 1 O pz 5 -0.511000 1 O pz + 16 0.482665 2 H s 18 0.473296 3 H s + 19 -0.414398 3 H s 17 -0.408985 2 H s + 10 -0.345902 1 O dxx 15 -0.282622 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.061191D+00 + MO Center= -2.0D-12, -8.7D-03, 1.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.589074 1 O py 4 -0.975766 1 O py + 17 -0.914381 2 H s 19 0.900578 3 H s + 9 0.237831 1 O pz 5 -0.144423 1 O pz + 14 0.030159 1 O dyz 16 0.026003 2 H s + + Vector 13 Occ=0.000000D+00 E= 1.201677D+00 + MO Center= -6.4D-12, 5.6D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.508583 1 O s 2 -1.416909 1 O s + 9 -1.132887 1 O pz 17 -0.741876 2 H s + 19 -0.724829 3 H s 13 -0.647820 1 O dyy + 5 0.406754 1 O pz 15 -0.404670 1 O dzz + 16 -0.391835 2 H s 18 -0.393175 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724145D+00 + MO Center= 1.1D-12, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.961730 1 O dzz 13 -0.602535 1 O dyy + 14 -0.473667 1 O dyz 10 -0.295771 1 O dxx + 6 -0.235090 1 O s 9 0.137987 1 O pz + 2 0.085437 1 O s 16 0.073715 2 H s + 18 0.074005 3 H s 17 0.040754 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.750406D+00 + MO Center= 3.6D-12, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715778 1 O dxy 12 0.236863 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778343D+00 + MO Center= -4.8D-13, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714454 1 O dxz 11 -0.236641 1 O dxy + 7 0.035612 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.269371D+00 + MO Center= -2.3D-12, -3.0D-03, -6.6D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.528074 1 O s 10 -1.142573 1 O dxx + 18 -0.810412 3 H s 16 -0.792406 2 H s + 9 -0.747201 1 O pz 13 0.670811 1 O dyy + 2 -0.523940 1 O s 14 0.188563 1 O dyz + 17 -0.143392 2 H s 15 0.142589 1 O dzz + + Vector 18 Occ=0.000000D+00 E= 2.554526D+00 + MO Center= -1.7D-12, -6.0D-03, 6.0D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.088795 1 O dyz 16 0.914024 2 H s + 18 -0.878469 3 H s 8 -0.783701 1 O py + 13 -0.327102 1 O dyy 15 0.314871 1 O dzz + 9 -0.099782 1 O pz 19 0.072714 3 H s + 17 -0.064415 2 H s 4 0.042891 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.542330D+00 + MO Center= 6.7D-13, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.657284 1 O s 10 -1.578032 1 O dxx + 15 -1.539997 1 O dzz 13 -1.518672 1 O dyy + 17 -0.544823 2 H s 19 -0.538008 3 H s + 1 -0.466564 1 O s 9 -0.338375 1 O pz + 2 0.294369 1 O s 5 0.115496 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439853 + + moments of inertia (a.u.) + ------------------ + 6.583565713546 -0.000000000003 -0.000000000006 + -0.000000000003 2.510484491059 -0.255337024803 + -0.000000000006 -0.255337024803 4.073081222488 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.122303 0.057223 0.057223 0.007857 + 1 0 0 1 -0.831410 -0.375655 -0.375655 -0.080100 + + 2 2 0 0 -5.371030 -2.685515 -2.685515 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.288349 -3.662423 -3.662423 4.036497 + 2 0 1 1 0.168889 -0.059396 -0.059396 0.287681 + 2 0 0 2 -4.368462 -3.310987 -3.310987 2.253512 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.032794 0.224512 0.000000 0.001652 0.016017 + 2 H -0.000000 1.547796 -0.725712 0.000000 0.002638 -0.005857 + 3 H -0.000000 -1.277584 -1.150482 0.000000 -0.004289 -0.010161 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.144550 + Kin. energy (a.u.): 13 0.001139 + Pot. energy (a.u.): 13 -76.408643 + Tot. energy (a.u.): 13 -76.407504 + Target temp. (K) : 13 200.00 + Current temp. (K) : 13 239.72 + Dipole (a.u.) : 13 8.682403E-12 1.223031E-01 -8.314098E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 12.3 + Time prior to 1st pass: 12.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4084800569 -8.54D+01 5.08D-04 5.52D-05 12.4 + d= 0,ls=0.0,diis 2 -76.4084849596 -4.90D-06 4.05D-04 5.01D-05 12.5 + d= 0,ls=0.0,diis 3 -76.4084802842 4.68D-06 2.45D-04 1.03D-04 12.5 + d= 0,ls=0.0,diis 4 -76.4084893311 -9.05D-06 4.35D-06 2.49D-08 12.5 + d= 0,ls=0.0,diis 5 -76.4084893335 -2.41D-09 8.63D-07 2.59D-10 12.6 + + + Total DFT energy = -76.408489333490 + One electron energy = -122.713432468545 + Coulomb energy = 46.666213494468 + Exchange-Corr. energy = -9.330352447080 + Nuclear repulsion energy = 8.969082087667 + + Numeric. integr. density = 10.000000361115 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914197D+01 + MO Center= -1.4D-12, -1.7D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992878 1 O s 2 0.026217 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.945881D-01 + MO Center= -3.9D-12, 1.5D-02, -8.9D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.469047 1 O s 6 0.443995 1 O s + 1 -0.209519 1 O s 16 0.137689 2 H s + 18 0.136066 3 H s 5 -0.126298 1 O pz + 9 -0.062078 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.074280D-01 + MO Center= -2.2D-12, 1.5D-02, -1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.511662 1 O py 8 0.271399 1 O py + 16 0.235081 2 H s 18 -0.234740 3 H s + 17 0.147759 2 H s 19 -0.148240 3 H s + 5 0.074579 1 O pz 14 -0.069230 1 O dyz + 9 0.039932 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.770860D-01 + MO Center= -1.0D-12, -2.8D-02, 1.9D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.540789 1 O pz 6 0.415042 1 O s + 9 0.361325 1 O pz 2 0.180667 1 O s + 18 -0.147923 3 H s 16 -0.147074 2 H s + 19 -0.119424 3 H s 17 -0.118192 2 H s + 1 -0.089634 1 O s 4 -0.079391 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.912179D-01 + MO Center= 5.7D-14, -1.4D-02, 9.9D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645248 1 O px 7 0.505324 1 O px + 12 -0.060587 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 5.838451D-02 + MO Center= -2.0D-12, 8.0D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.220410 1 O s 19 -0.959803 3 H s + 17 -0.944753 2 H s 9 -0.484159 1 O pz + 5 -0.289396 1 O pz 2 0.118434 1 O s + 18 -0.099327 3 H s 1 -0.098748 1 O s + 16 -0.095931 2 H s 8 0.065378 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.423927D-01 + MO Center= -2.0D-12, 1.0D-01, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.264018 2 H s 19 -1.240977 3 H s + 8 -0.737394 1 O py 4 -0.414159 1 O py + 16 0.116063 2 H s 18 -0.116201 3 H s + 9 -0.104482 1 O pz 5 -0.059537 1 O pz + 14 0.028380 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.570080D-01 + MO Center= -1.2D-12, 3.5D-03, -2.0D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.849275 3 H s 16 0.822788 2 H s + 19 0.720996 3 H s 17 -0.692500 2 H s + 8 -0.374396 1 O py 14 -0.318998 1 O dyz + 4 -0.162514 1 O py 9 -0.048175 1 O pz + 15 -0.047646 1 O dzz 13 0.046584 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.545885D-01 + MO Center= -6.5D-13, 5.3D-02, -2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.713313 1 O pz 16 0.714394 2 H s + 18 0.684952 3 H s 17 -0.577366 2 H s + 19 -0.565163 3 H s 9 -0.413094 1 O pz + 6 0.198457 1 O s 2 -0.147236 1 O s + 13 0.132330 1 O dyy 10 -0.120687 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.901583D-01 + MO Center= -2.5D-11, -1.7D-02, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.038955 1 O px 3 0.958988 1 O px + 12 0.029192 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.956467D-01 + MO Center= 2.7D-11, -5.3D-02, 3.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.553216 1 O s 2 -0.894286 1 O s + 9 0.768152 1 O pz 5 -0.525808 1 O pz + 16 0.462662 2 H s 18 0.455693 3 H s + 19 -0.404888 3 H s 17 -0.400628 2 H s + 10 -0.344872 1 O dxx 15 -0.284378 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.060140D+00 + MO Center= -1.6D-12, -1.0D-02, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.585970 1 O py 4 -0.974672 1 O py + 17 -0.904755 2 H s 19 0.893619 3 H s + 9 0.236772 1 O pz 5 -0.144306 1 O pz + 14 0.033435 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.202263D+00 + MO Center= -6.6D-12, 5.5D-02, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.487937 1 O s 2 -1.410093 1 O s + 9 -1.137151 1 O pz 17 -0.731954 2 H s + 19 -0.718314 3 H s 13 -0.646697 1 O dyy + 5 0.409992 1 O pz 15 -0.405387 1 O dzz + 16 -0.396337 2 H s 18 -0.397405 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724245D+00 + MO Center= -8.2D-13, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.960276 1 O dzz 13 -0.607252 1 O dyy + 14 -0.474629 1 O dyz 10 -0.290324 1 O dxx + 6 -0.231207 1 O s 9 0.136757 1 O pz + 2 0.084456 1 O s 16 0.072366 2 H s + 18 0.072602 3 H s 17 0.040001 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.751350D+00 + MO Center= -5.7D-13, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.715382 1 O dxy 12 0.239717 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778574D+00 + MO Center= -1.3D-12, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.714063 1 O dxz 11 -0.239501 1 O dxy + 7 0.035607 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.265379D+00 + MO Center= -2.3D-12, -2.2D-03, -6.9D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.516748 1 O s 10 -1.142501 1 O dxx + 18 -0.803059 3 H s 16 -0.788409 2 H s + 9 -0.744628 1 O pz 13 0.665728 1 O dyy + 2 -0.524457 1 O s 14 0.180209 1 O dyz + 15 0.147650 1 O dzz 17 -0.140261 2 H s + + Vector 18 Occ=0.000000D+00 E= 2.547715D+00 + MO Center= -2.1D-12, -6.3D-03, 5.9D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.082752 1 O dyz 16 0.903114 2 H s + 18 -0.874348 3 H s 8 -0.773517 1 O py + 13 -0.324069 1 O dyy 15 0.314124 1 O dzz + 9 -0.101307 1 O pz 19 0.075333 3 H s + 17 -0.068678 2 H s 4 0.046106 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.540089D+00 + MO Center= -1.3D-12, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.648162 1 O s 10 -1.577752 1 O dxx + 15 -1.538012 1 O dzz 13 -1.516215 1 O dyy + 17 -0.540756 2 H s 19 -0.535240 3 H s + 1 -0.466187 1 O s 9 -0.339043 1 O pz + 2 0.296526 1 O s 5 0.115099 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400385 z = 0.09439854 + + moments of inertia (a.u.) + ------------------ + 6.629806861043 -0.000000000003 -0.000000000003 + -0.000000000003 2.541197901197 -0.249569165253 + -0.000000000003 -0.249569165253 4.088608959846 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.122751 0.056611 0.056611 0.009529 + 1 0 0 1 -0.833258 -0.373319 -0.373319 -0.086620 + + 2 2 0 0 -5.376244 -2.688122 -2.688122 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.293859 -3.672826 -3.672826 4.051794 + 2 0 1 1 0.166288 -0.058130 -0.058130 0.282548 + 2 0 0 2 -4.363447 -3.322250 -3.322250 2.281054 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033007 0.225340 0.000000 0.000212 0.020043 + 2 H -0.000000 1.552005 -0.732513 0.000000 0.005549 -0.007884 + 3 H -0.000000 -1.278420 -1.156829 0.000000 -0.005761 -0.012160 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.386438 + Kin. energy (a.u.): 14 0.000985 + Pot. energy (a.u.): 14 -76.408489 + Tot. energy (a.u.): 14 -76.407505 + Target temp. (K) : 14 200.00 + Current temp. (K) : 14 207.30 + Dipole (a.u.) : 14 3.481173E-12 1.227514E-01 -8.332581E-01 + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 12.7 + Time prior to 1st pass: 12.7 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4083045926 -8.53D+01 4.62D-04 4.55D-05 12.8 + d= 0,ls=0.0,diis 2 -76.4083086931 -4.10D-06 3.69D-04 4.11D-05 12.9 + d= 0,ls=0.0,diis 3 -76.4083047864 3.91D-06 2.24D-04 8.53D-05 12.9 + d= 0,ls=0.0,diis 4 -76.4083122862 -7.50D-06 4.00D-06 2.06D-08 12.9 + d= 0,ls=0.0,diis 5 -76.4083122882 -2.01D-09 7.98D-07 2.25D-10 13.0 + + + Total DFT energy = -76.408312288241 + One electron energy = -122.660747973161 + Coulomb energy = 46.639498509759 + Exchange-Corr. energy = -9.327332274498 + Nuclear repulsion energy = 8.940269449658 + + Numeric. integr. density = 10.000000357445 + + Total iterative time = 0.2s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914265D+01 + MO Center= -2.4D-12, -1.8D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s 2 0.026214 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.934506D-01 + MO Center= -3.2D-13, 1.5D-02, -8.9D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.469141 1 O s 6 0.445316 1 O s + 1 -0.209600 1 O s 16 0.136813 2 H s + 18 0.135619 3 H s 5 -0.125889 1 O pz + 9 -0.062371 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.058527D-01 + MO Center= -2.2D-12, 1.6D-02, -1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.511323 1 O py 8 0.272073 1 O py + 16 0.234651 2 H s 18 -0.234388 3 H s + 17 0.148790 2 H s 19 -0.149141 3 H s + 5 0.074823 1 O pz 14 -0.069219 1 O dyz + 9 0.040088 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.773967D-01 + MO Center= -2.4D-13, -2.8D-02, 1.8D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.540084 1 O pz 6 0.415059 1 O s + 9 0.360585 1 O pz 2 0.180821 1 O s + 16 -0.147711 2 H s 18 -0.148348 3 H s + 19 -0.120221 3 H s 17 -0.119301 2 H s + 1 -0.089694 1 O s 4 -0.079454 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.910916D-01 + MO Center= -6.6D-12, -1.5D-02, 9.9D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645366 1 O px 7 0.505201 1 O px + 12 -0.060389 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 5.744844D-02 + MO Center= -2.5D-12, 8.4D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.212792 1 O s 19 -0.954375 3 H s + 17 -0.943181 2 H s 9 -0.485079 1 O pz + 5 -0.291157 1 O pz 2 0.118549 1 O s + 18 -0.099670 3 H s 1 -0.098483 1 O s + 16 -0.097127 2 H s 8 0.067136 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.411086D-01 + MO Center= -2.4D-12, 9.7D-02, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.254386 2 H s 19 -1.237288 3 H s + 8 -0.734870 1 O py 4 -0.415157 1 O py + 16 0.117574 2 H s 18 -0.117652 3 H s + 9 -0.105287 1 O pz 5 -0.060117 1 O pz + 14 0.028006 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.549325D-01 + MO Center= -2.2D-12, 1.1D-02, -2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.845321 3 H s 16 0.825818 2 H s + 19 0.727014 3 H s 17 -0.705946 2 H s + 8 -0.362395 1 O py 14 -0.318415 1 O dyz + 4 -0.163677 1 O py 9 -0.048277 1 O pz + 15 -0.047732 1 O dzz 13 0.046981 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.520268D-01 + MO Center= 2.6D-13, 5.1D-02, -2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.718146 2 H s 5 0.703102 1 O pz + 18 0.696371 3 H s 17 -0.586313 2 H s + 19 -0.576924 3 H s 9 -0.401058 1 O pz + 6 0.232066 1 O s 2 -0.162783 1 O s + 13 0.126783 1 O dyy 10 -0.126120 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.901094D-01 + MO Center= 4.9D-12, -1.7D-02, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.039014 1 O px 3 0.958910 1 O px + 12 0.029287 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.953950D-01 + MO Center= -9.9D-12, -5.4D-02, 3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.567240 1 O s 2 -0.897848 1 O s + 9 0.769263 1 O pz 5 -0.536977 1 O pz + 16 0.446293 2 H s 18 0.441504 3 H s + 19 -0.397420 3 H s 17 -0.394357 2 H s + 10 -0.344175 1 O dxx 15 -0.285845 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.059194D+00 + MO Center= -1.8D-12, -1.2D-02, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583054 1 O py 4 -0.973699 1 O py + 17 -0.895828 2 H s 19 0.887632 3 H s + 9 0.235762 1 O pz 5 -0.144190 1 O pz + 14 0.036294 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.202837D+00 + MO Center= -4.6D-12, 5.4D-02, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.469107 1 O s 2 -1.403859 1 O s + 9 -1.141065 1 O pz 17 -0.722654 2 H s + 19 -0.712685 3 H s 13 -0.645600 1 O dyy + 5 0.412945 1 O pz 15 -0.406093 1 O dzz + 16 -0.400442 2 H s 18 -0.401220 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724326D+00 + MO Center= -2.8D-12, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.958875 1 O dzz 13 -0.611646 1 O dyy + 14 -0.475528 1 O dyz 10 -0.285230 1 O dxx + 6 -0.227589 1 O s 9 0.135590 1 O pz + 2 0.083518 1 O s 16 0.071118 2 H s + 18 0.071293 3 H s 17 0.039294 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.752204D+00 + MO Center= -3.6D-12, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714902 1 O dxy 12 0.243129 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778774D+00 + MO Center= -2.3D-12, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713588 1 O dxz 11 -0.242919 1 O dxy + 7 0.035601 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.261795D+00 + MO Center= -2.3D-12, -1.3D-03, -7.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506545 1 O s 10 -1.142439 1 O dxx + 18 -0.796109 3 H s 16 -0.785237 2 H s + 9 -0.742313 1 O pz 13 0.661189 1 O dyy + 2 -0.524877 1 O s 14 0.171465 1 O dyz + 15 0.152237 1 O dzz 17 -0.137280 2 H s + + Vector 18 Occ=0.000000D+00 E= 2.541516D+00 + MO Center= -2.4D-12, -6.8D-03, 5.9D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.077395 1 O dyz 16 0.892574 2 H s + 18 -0.871337 3 H s 8 -0.764199 1 O py + 13 -0.320942 1 O dyy 15 0.313564 1 O dzz + 9 -0.103342 1 O pz 19 0.077509 3 H s + 17 -0.072637 2 H s 4 0.048942 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.538054D+00 + MO Center= -2.8D-12, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.639916 1 O s 10 -1.577501 1 O dxx + 15 -1.536221 1 O dzz 13 -1.514005 1 O dyy + 17 -0.536933 2 H s 19 -0.532860 3 H s + 1 -0.465846 1 O s 9 -0.339661 1 O pz + 2 0.298463 1 O s 5 0.114760 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400386 z = 0.09439854 + + moments of inertia (a.u.) + ------------------ + 6.671832034417 -0.000000000004 -0.000000000001 + -0.000000000004 2.569414467598 -0.243460929418 + -0.000000000001 -0.243460929418 4.102417566820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.123182 0.055988 0.055988 0.011207 + 1 0 0 1 -0.834946 -0.371174 -0.371174 -0.092598 + + 2 2 0 0 -5.380961 -2.690480 -2.690480 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.299102 -3.682243 -3.682243 4.065384 + 2 0 1 1 0.163658 -0.056703 -0.056703 0.277064 + 2 0 0 2 -4.358757 -3.332555 -3.332555 2.306353 + + + Parallel integral file used 4 records with 0 large values + + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.000000 -0.033220 0.226100 -0.000000 -0.001201 0.023623 + 2 H -0.000000 1.555911 -0.738883 -0.000000 0.008180 -0.009747 + 3 H -0.000000 -1.278944 -1.162513 0.000000 -0.006979 -0.013877 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.628326 + Kin. energy (a.u.): 15 0.000809 + Pot. energy (a.u.): 15 -76.408312 + Tot. energy (a.u.): 15 -76.407503 + Target temp. (K) : 15 200.00 + Current temp. (K) : 15 170.35 + Dipole (a.u.) : 15 -1.415374E-12 1.231825E-01 -8.349463E-01 + + + NWChem Property Module + ---------------------- + + + itol2e modified to match energy + convergence criterion. + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 13.2 + Time prior to 1st pass: 13.2 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145459 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775725 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4083122883 -8.53D+01 1.02D-07 4.03D-12 13.2 + d= 0,ls=0.0,diis 2 -76.4083122883 -7.11D-14 1.07D-07 3.28D-12 13.3 + + + Total DFT energy = -76.408312288274 + One electron energy = -122.660763118770 + Coulomb energy = 46.639516125466 + Exchange-Corr. energy = -9.327334744628 + Nuclear repulsion energy = 8.940269449658 + + Numeric. integr. density = 10.000000357444 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914265D+01 + MO Center= -2.4D-12, -1.8D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s 2 0.026214 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.934506D-01 + MO Center= -3.2D-13, 1.5D-02, -8.9D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.469141 1 O s 6 0.445316 1 O s + 1 -0.209600 1 O s 16 0.136813 2 H s + 18 0.135619 3 H s 5 -0.125889 1 O pz + 9 -0.062371 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.058526D-01 + MO Center= -2.2D-12, 1.6D-02, -1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.511323 1 O py 8 0.272073 1 O py + 16 0.234651 2 H s 18 -0.234388 3 H s + 17 0.148790 2 H s 19 -0.149141 3 H s + 5 0.074823 1 O pz 14 -0.069219 1 O dyz + 9 0.040088 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.773966D-01 + MO Center= -2.4D-13, -2.8D-02, 1.8D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.540083 1 O pz 6 0.415059 1 O s + 9 0.360585 1 O pz 2 0.180821 1 O s + 16 -0.147711 2 H s 18 -0.148348 3 H s + 19 -0.120221 3 H s 17 -0.119301 2 H s + 1 -0.089694 1 O s 4 -0.079454 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.910915D-01 + MO Center= -6.6D-12, -1.5D-02, 9.9D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645366 1 O px 7 0.505201 1 O px + 12 -0.060389 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 5.744848D-02 + MO Center= -2.5D-12, 8.4D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.212792 1 O s 19 -0.954377 3 H s + 17 -0.943179 2 H s 9 -0.485080 1 O pz + 5 -0.291158 1 O pz 2 0.118549 1 O s + 18 -0.099670 3 H s 1 -0.098483 1 O s + 16 -0.097127 2 H s 8 0.067135 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.411086D-01 + MO Center= -2.4D-12, 9.7D-02, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.254388 2 H s 19 -1.237286 3 H s + 8 -0.734870 1 O py 4 -0.415157 1 O py + 16 0.117574 2 H s 18 -0.117652 3 H s + 9 -0.105286 1 O pz 5 -0.060117 1 O pz + 14 0.028006 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.549325D-01 + MO Center= -2.2D-12, 1.1D-02, -2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.845322 3 H s 16 0.825816 2 H s + 19 0.727015 3 H s 17 -0.705945 2 H s + 8 -0.362395 1 O py 14 -0.318415 1 O dyz + 4 -0.163677 1 O py 9 -0.048277 1 O pz + 15 -0.047732 1 O dzz 13 0.046981 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.520269D-01 + MO Center= 2.5D-13, 5.1D-02, -2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.718148 2 H s 5 0.703102 1 O pz + 18 0.696370 3 H s 17 -0.586315 2 H s + 19 -0.576923 3 H s 9 -0.401057 1 O pz + 6 0.232066 1 O s 2 -0.162784 1 O s + 13 0.126783 1 O dyy 10 -0.126120 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.901095D-01 + MO Center= 5.0D-12, -1.7D-02, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.039014 1 O px 3 0.958910 1 O px + 12 0.029287 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.953951D-01 + MO Center= -9.9D-12, -5.4D-02, 3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.567240 1 O s 2 -0.897848 1 O s + 9 0.769263 1 O pz 5 -0.536978 1 O pz + 16 0.446293 2 H s 18 0.441503 3 H s + 19 -0.397420 3 H s 17 -0.394357 2 H s + 10 -0.344175 1 O dxx 15 -0.285846 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.059194D+00 + MO Center= -1.8D-12, -1.2D-02, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583054 1 O py 4 -0.973699 1 O py + 17 -0.895828 2 H s 19 0.887632 3 H s + 9 0.235763 1 O pz 5 -0.144190 1 O pz + 14 0.036294 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.202837D+00 + MO Center= -4.6D-12, 5.4D-02, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.469107 1 O s 2 -1.403859 1 O s + 9 -1.141065 1 O pz 17 -0.722654 2 H s + 19 -0.712684 3 H s 13 -0.645600 1 O dyy + 5 0.412945 1 O pz 15 -0.406093 1 O dzz + 16 -0.400442 2 H s 18 -0.401220 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724326D+00 + MO Center= -2.8D-12, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.958875 1 O dzz 13 -0.611646 1 O dyy + 14 -0.475528 1 O dyz 10 -0.285230 1 O dxx + 6 -0.227589 1 O s 9 0.135590 1 O pz + 2 0.083518 1 O s 16 0.071118 2 H s + 18 0.071293 3 H s 17 0.039294 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.752204D+00 + MO Center= -3.6D-12, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714902 1 O dxy 12 0.243129 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778774D+00 + MO Center= -2.3D-12, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713588 1 O dxz 11 -0.242919 1 O dxy + 7 0.035601 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.261795D+00 + MO Center= -2.3D-12, -1.3D-03, -7.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506545 1 O s 10 -1.142439 1 O dxx + 18 -0.796109 3 H s 16 -0.785237 2 H s + 9 -0.742312 1 O pz 13 0.661189 1 O dyy + 2 -0.524877 1 O s 14 0.171465 1 O dyz + 15 0.152237 1 O dzz 17 -0.137280 2 H s + + Vector 18 Occ=0.000000D+00 E= 2.541516D+00 + MO Center= -2.4D-12, -6.8D-03, 5.9D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.077395 1 O dyz 16 0.892574 2 H s + 18 -0.871337 3 H s 8 -0.764199 1 O py + 13 -0.320942 1 O dyy 15 0.313564 1 O dzz + 9 -0.103342 1 O pz 19 0.077509 3 H s + 17 -0.072637 2 H s 4 0.048942 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.538054D+00 + MO Center= -2.8D-12, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.639916 1 O s 10 -1.577501 1 O dxx + 15 -1.536221 1 O dzz 13 -1.514005 1 O dyy + 17 -0.536933 2 H s 19 -0.532860 3 H s + 1 -0.465846 1 O s 9 -0.339661 1 O pz + 2 0.298463 1 O s 5 0.114760 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400386 z = 0.09439854 + + moments of inertia (a.u.) + ------------------ + 6.671832034417 -0.000000000004 -0.000000000001 + -0.000000000004 2.569414467598 -0.243460929418 + -0.000000000001 -0.243460929418 4.102417566820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.123183 0.055988 0.055988 0.011207 + 1 0 0 1 -0.834946 -0.371174 -0.371174 -0.092598 + + 2 2 0 0 -5.380961 -2.690481 -2.690481 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.299103 -3.682244 -3.682244 4.065384 + 2 0 1 1 0.163658 -0.056703 -0.056703 0.277064 + 2 0 0 2 -4.358759 -3.332556 -3.332556 2.306353 + + + Parallel integral file used 4 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0011207 Z = -0.0092598 + + Dipole moment 0.8439835422 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.1231834244 DMYEFC 0.0000000000 + DMZ -0.8349455452 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8439835422 A.U. + + Dipole moment 2.1452084021 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.3131034004 DMYEFC 0.0000000000 + DMZ -2.1222359316 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1452084021 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------------------------------- + Chemical Shielding Tensors (GIAO, in ppm) + ----------------------------------------- + + 0 giaofock schwarz done = 100.00% + 0 giaofock schwarz done = 100.00% + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 70 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145457 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 3.4560659078649142E-006 + + +Iterative solution of linear equations + No. of variables 70 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 13.6 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 1.05D-01 13.8 + 2 6 6.18D-03 14.0 + 3 9 1.09D-04 14.1 + 4 12 3.64D-06 14.3 + + Parallel integral file used 4 records with 0 large values + + + Wrote CPHF data to ./qmd_tddft.shieldcphf + + Calc. par tensor-> nonrel + Atom: 1 O + Diamagnetic + 373.4609 0.0000 0.0000 + 0.0000 397.4913 1.1041 + 0.0000 1.1041 390.1902 + + Paramagnetic + -84.3336 0.0000 -0.0000 + 0.0000 -67.5754 4.5897 + -0.0000 4.5897 -90.2828 + + Total Shielding Tensor + 289.1273 0.0000 -0.0000 + 0.0000 329.9160 5.6938 + -0.0000 5.6938 299.9074 + + isotropic = 306.3169 + anisotropy = 36.9646 + + Principal Components and Axis System + 1 2 3 + 330.9599 298.8634 289.1273 + + 1 0.0000 -0.0000 1.0000 + 2 0.9836 -0.1804 -0.0000 + 3 0.1804 0.9836 0.0000 + + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31G* 6 15 3s2p1d + H 6-31G* 2 2 2s + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + H 0.35 60 6.0 590 + Grid pruning is: on + Number of quadrature shells: 190 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + + + + Time after variat. SCF: 14.3 + Time prior to 1st pass: 14.3 + + #quartets = 1.540D+03 #integrals = 8.940D+03 #direct = 0.0% #cached =100.0% + + + Integral file = ./qmd_tddft.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 145457 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./qmd_tddft.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 775714 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.83 12827052 + Stack Space remaining (MW): 13.11 13106844 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4083122883 -8.53D+01 1.44D-07 5.97D-12 14.4 + d= 0,ls=0.0,diis 2 -76.4083122883 6.25D-13 2.10D-07 1.25D-11 14.4 + + + Total DFT energy = -76.408312288273 + One electron energy = -122.660767043144 + Coulomb energy = 46.639520579816 + Exchange-Corr. energy = -9.327335274603 + Nuclear repulsion energy = 8.940269449658 + + Numeric. integr. density = 10.000000357444 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914265D+01 + MO Center= -2.4D-12, -1.8D-02, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992881 1 O s 2 0.026214 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.934502D-01 + MO Center= -3.2D-13, 1.5D-02, -8.9D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.469141 1 O s 6 0.445316 1 O s + 1 -0.209600 1 O s 16 0.136813 2 H s + 18 0.135619 3 H s 5 -0.125889 1 O pz + 9 -0.062371 1 O pz + + Vector 3 Occ=2.000000D+00 E=-5.058524D-01 + MO Center= -2.2D-12, 1.6D-02, -1.2D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.511323 1 O py 8 0.272073 1 O py + 16 0.234651 2 H s 18 -0.234388 3 H s + 17 0.148790 2 H s 19 -0.149141 3 H s + 5 0.074823 1 O pz 14 -0.069219 1 O dyz + 9 0.040088 1 O pz + + Vector 4 Occ=2.000000D+00 E=-3.773963D-01 + MO Center= -2.4D-13, -2.8D-02, 1.8D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.540083 1 O pz 6 0.415059 1 O s + 9 0.360585 1 O pz 2 0.180821 1 O s + 16 -0.147711 2 H s 18 -0.148348 3 H s + 19 -0.120221 3 H s 17 -0.119301 2 H s + 1 -0.089694 1 O s 4 -0.079454 1 O py + + Vector 5 Occ=2.000000D+00 E=-2.910912D-01 + MO Center= -6.6D-12, -1.5D-02, 9.9D-02, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.645366 1 O px 7 0.505201 1 O px + 12 -0.060389 1 O dxz + + Vector 6 Occ=0.000000D+00 E= 5.744856D-02 + MO Center= -2.5D-12, 8.4D-02, -6.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.212792 1 O s 19 -0.954377 3 H s + 17 -0.943179 2 H s 9 -0.485080 1 O pz + 5 -0.291158 1 O pz 2 0.118549 1 O s + 18 -0.099670 3 H s 1 -0.098483 1 O s + 16 -0.097126 2 H s 8 0.067135 1 O py + + Vector 7 Occ=0.000000D+00 E= 1.411087D-01 + MO Center= -2.4D-12, 9.7D-02, -5.7D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.254388 2 H s 19 -1.237286 3 H s + 8 -0.734870 1 O py 4 -0.415157 1 O py + 16 0.117574 2 H s 18 -0.117652 3 H s + 9 -0.105286 1 O pz 5 -0.060117 1 O pz + 14 0.028006 1 O dyz + + Vector 8 Occ=0.000000D+00 E= 7.549326D-01 + MO Center= -2.2D-12, 1.1D-02, -2.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.845323 3 H s 16 0.825816 2 H s + 19 0.727015 3 H s 17 -0.705944 2 H s + 8 -0.362395 1 O py 14 -0.318415 1 O dyz + 4 -0.163677 1 O py 9 -0.048277 1 O pz + 15 -0.047732 1 O dzz 13 0.046981 1 O dyy + + Vector 9 Occ=0.000000D+00 E= 8.520271D-01 + MO Center= 2.5D-13, 5.1D-02, -2.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.718149 2 H s 5 0.703100 1 O pz + 18 0.696370 3 H s 17 -0.586315 2 H s + 19 -0.576924 3 H s 9 -0.401055 1 O pz + 6 0.232069 1 O s 2 -0.162785 1 O s + 13 0.126783 1 O dyy 10 -0.126121 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.901098D-01 + MO Center= 5.0D-12, -1.7D-02, 1.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.039014 1 O px 3 0.958910 1 O px + 12 0.029287 1 O dxz + + Vector 11 Occ=0.000000D+00 E= 8.953953D-01 + MO Center= -9.9D-12, -5.4D-02, 3.4D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.567240 1 O s 2 -0.897848 1 O s + 9 0.769264 1 O pz 5 -0.536979 1 O pz + 16 0.446292 2 H s 18 0.441502 3 H s + 19 -0.397419 3 H s 17 -0.394355 2 H s + 10 -0.344175 1 O dxx 15 -0.285846 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 1.059194D+00 + MO Center= -1.8D-12, -1.2D-02, 1.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.583054 1 O py 4 -0.973699 1 O py + 17 -0.895828 2 H s 19 0.887632 3 H s + 9 0.235763 1 O pz 5 -0.144190 1 O pz + 14 0.036294 1 O dyz + + Vector 13 Occ=0.000000D+00 E= 1.202837D+00 + MO Center= -4.6D-12, 5.4D-02, -3.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.469107 1 O s 2 -1.403859 1 O s + 9 -1.141065 1 O pz 17 -0.722654 2 H s + 19 -0.712684 3 H s 13 -0.645599 1 O dyy + 5 0.412945 1 O pz 15 -0.406093 1 O dzz + 16 -0.400442 2 H s 18 -0.401220 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.724326D+00 + MO Center= -2.8D-12, -2.5D-02, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.958875 1 O dzz 13 -0.611646 1 O dyy + 14 -0.475528 1 O dyz 10 -0.285230 1 O dxx + 6 -0.227589 1 O s 9 0.135590 1 O pz + 2 0.083518 1 O s 16 0.071118 2 H s + 18 0.071293 3 H s 17 0.039294 2 H s + + Vector 15 Occ=0.000000D+00 E= 1.752204D+00 + MO Center= -3.6D-12, -1.8D-02, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.714902 1 O dxy 12 0.243129 1 O dxz + + Vector 16 Occ=0.000000D+00 E= 1.778774D+00 + MO Center= -2.3D-12, -2.1D-02, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.713588 1 O dxz 11 -0.242919 1 O dxy + 7 0.035601 1 O px + + Vector 17 Occ=0.000000D+00 E= 2.261796D+00 + MO Center= -2.3D-12, -1.3D-03, -7.2D-03, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.506544 1 O s 10 -1.142439 1 O dxx + 18 -0.796109 3 H s 16 -0.785237 2 H s + 9 -0.742312 1 O pz 13 0.661189 1 O dyy + 2 -0.524877 1 O s 14 0.171465 1 O dyz + 15 0.152237 1 O dzz 17 -0.137280 2 H s + + Vector 18 Occ=0.000000D+00 E= 2.541516D+00 + MO Center= -2.4D-12, -6.8D-03, 5.9D-02, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.077395 1 O dyz 16 0.892574 2 H s + 18 -0.871337 3 H s 8 -0.764199 1 O py + 13 -0.320942 1 O dyy 15 0.313564 1 O dzz + 9 -0.103342 1 O pz 19 0.077509 3 H s + 17 -0.072637 2 H s 4 0.048942 1 O py + + Vector 19 Occ=0.000000D+00 E= 3.538055D+00 + MO Center= -2.8D-12, -1.7D-02, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.639916 1 O s 10 -1.577501 1 O dxx + 15 -1.536221 1 O dzz 13 -1.514005 1 O dyy + 17 -0.536933 2 H s 19 -0.532860 3 H s + 1 -0.465846 1 O s 9 -0.339661 1 O pz + 2 0.298463 1 O s 5 0.114760 1 O pz + + + center of mass + -------------- + x = -0.00000000 y = -0.01400386 z = 0.09439854 + + moments of inertia (a.u.) + ------------------ + 6.671832034417 -0.000000000004 -0.000000000001 + -0.000000000004 2.569414467598 -0.243460929418 + -0.000000000001 -0.243460929418 4.102417566820 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 0.123184 0.055988 0.055988 0.011207 + 1 0 0 1 -0.834945 -0.371173 -0.371173 -0.092598 + + 2 2 0 0 -5.380963 -2.690481 -2.690481 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.299106 -3.682245 -3.682245 4.065384 + 2 0 1 1 0.163658 -0.056703 -0.056703 0.277064 + 2 0 0 2 -4.358761 -3.332557 -3.332557 2.306353 + + + Parallel integral file used 4 records with 0 large values + + NWChem TDDFT Module + ------------------- + + + General Information + ------------------- + No. of orbitals : 38 + Alpha orbitals : 19 + Beta orbitals : 19 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : 1 + Number of AO functions : 19 + Use of symmetry is : off + Symmetry adaption is : off + Schwarz screening : 0.10D-07 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.20 + Slater Exchange Functional 0.80 local + Becke 1988 Exchange Functional 0.72 non-local + Lee-Yang-Parr Correlation Functional 0.81 + VWN I RPA Correlation Functional 0.19 local + + TDDFT Information + ----------------- + Calculation type : TDDFT + Wavefunction type : Restricted singlets + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of roots : 2 + Max subspacesize : 4400 + Max iterations : 100 + Target root : 1 + Target symmetry : none + Symmetry restriction : off + Algorithm : Optimal + Davidson threshold : 0.10D-03 + + Memory Information + ------------------ + Available GA space size is 104857239 doubles + Available MA space size is 26212692 doubles + Length of a trial vector is 70 + Algorithm : Incore multiple tensor contraction + Estimated peak GA usage is 1239500 doubles + Estimated peak MA usage is 3000 doubles + + Reading initial trial vectors from: + ./qmd_tddft.trials + + 2 smallest eigenvalue differences (eV) +-------------------------------------------------------- + No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) +-------------------------------------------------------- + 1 1 5 6 a -0.291 0.057 9.484 + 2 1 5 7 a -0.291 0.141 11.761 +-------------------------------------------------------- + + Entering Davidson iterations + Restricted singlet excited states + + Iter NTrls NConv DeltaV DeltaE Time + ---- ------ ------ --------- --------- --------- + 1 4 0 0.18E-02 0.10+100 0.4 + 2 8 1 0.13E-03 0.23E-05 0.4 + 3 10 2 0.42E-04 0.49E-08 0.2 + ---- ------ ------ --------- --------- --------- + Convergence criterion met + + Ground state a -76.408312288273 a.u. + + ---------------------------------------------------------------------------- + Root 1 singlet a 0.284981948 a.u. 7.7548 eV + ---------------------------------------------------------------------------- + Transition Moments X 0.25635 Y -0.00000 Z 0.00000 + Transition Moments XX -0.00000 XY 0.00909 XZ -0.06341 + Transition Moments YY -0.00000 YZ -0.00000 ZZ -0.00000 + Dipole Oscillator Strength 0.0124848372 + Electric Quadrupole 0.0000000005 + Magnetic Dipole 0.0000001545 + Total Oscillator Strength 0.0124849922 + + Occ. 5 a --- Virt. 6 a 1.00006 X + ---------------------------------------------------------------------------- + Root 2 singlet a 0.357513742 a.u. 9.7284 eV + ---------------------------------------------------------------------------- + Transition Moments X -0.00335 Y 0.00000 Z -0.00000 + Transition Moments XX 0.00000 XY -0.20265 XZ -0.02892 + Transition Moments YY 0.00000 YZ 0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.0000026800 + Electric Quadrupole 0.0000000102 + Magnetic Dipole 0.0000004078 + Total Oscillator Strength 0.0000030980 + + Occ. 5 a --- Virt. 7 a 0.99943 X + + Target root = 1 + Target symmetry = none + Ground state energy = -76.408312288273 + Excitation energy = 0.284981947895 + Excited state energy = -76.123330340378 + + stored tddft:energy -76.123330340378104 + + Task times cpu: 14.3s wall: 15.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 5029 5029 1.64e+05 1.91e+04 9.23e+04 634 0 5697 +number of processes/call 1.12e+00 1.40e+00 1.34e+00 0.00e+00 0.00e+00 +bytes total: 5.22e+07 6.17e+06 2.61e+07 7.60e+02 0.00e+00 4.56e+04 +bytes remote: 1.08e+07 1.23e+06 1.01e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1947680 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 26 57 + current total bytes 0 0 + maximum total bytes 2241056 22511528 + maximum total K-bytes 2242 22512 + maximum total M-bytes 3 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, + M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, + R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, + R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, + A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 14.3s wall: 15.5s